Trehalase inhibition in Helicoverpa armigera activates machinery for alternate energy acquisition - Tellis, Meenakshi; Mohite, Sharada; Joshi, Rakesh (JOURNAL OF BIOSCIENCES, 2024)
Keywords: Energy metabolism; glucose; Metabolomics; Transcriptomics; trehalase; validamycin A

Tuning the optical properties of Ln3+-doped-Y2O3@ZnO@Au core-shell heterostructures for visible-to-NIR photon harvesting - Jayswal, Shefali; Luwang, Meitram Niraj; Moirangthem, Rakesh S. (Surfaces and Interfaces, 2024)
Here, compact Yb3+-Er3+-Tm3+ doped Y2O3 phosphor microspheres were synthesized by solvothermal method which gave emission in the entire visible region under 980 nm excitation. The effect of doping alkali ions like lithium on the upconversion emission of YYET phosphors is investigated. An epitaxial layer of ZnO is grown around the YYETL (Li+ doped YYET) microspheres by hydrothermal technique. An analysis of the influence of the ZnO shell thickness on the upconversion emission of core microspheres is done. Initial growth of a thin layer of ZnO on the YYETL microspheres causes enhancement in upconversion emission due to passivation of surface defects of core microspheres. Quenching of anti-Stokes emission occurs for thicker ZnO shell coating. Further, it is decorated with AuNPs to study the effect of plasmonics on the optical property of the developed heterostructure. The overlap between the upconversion emission spectra of core microspheres and the LSPR peak of AuNPs modulates the property of the entire structure. The optimized samples were checked for photocatalytic application by degradation of Rh6G dye under solar irradiation. YYETL@ZnO@Au core-shell samples exhibited highest rate constant of 0.00395 min(-1), which is attributed to better exploitation of the UV-Vis-NIR region of the solar spectrum by all three components of the heterostructure.
Keywords: AuNPs; Core-shell heterostructure; LRET; Photocatalysis; Upconversion microspheres; ZnO

`Turning on' to glutathione: a rhodamine-based fluorescent chemodosimeter with nanomolar sensitivity - Badekar, Pooja S.; Deo, Harshada S.; Varma, Mokshada E.; Kulkarni, Prasad P.; Maibam, Ashakiran; Krishnamurty, Sailaja; Kumbhar, Anupa A. (ChemistrySelect, 2024)
A new colorimetric and fluorescence turn-on chemodosimeter for selective detection of GSH over Cys and Hcy with 34-fold enhancement in emission intensity is reported. Probe 1 exhibited ultra-sensitivity toward GSH with 0.125 nM detection limit and successfully displayed GSH detection in MCF-7 live cells. The mechanism of sensing is established by density functional theoretical calculations.
Keywords: Chemodosimeter; Fluorescence turn-on; GSH; MCF-7 cells; Rhodamine

Ultralight crystalline hybrid composite material for highly efficient sequestration of radioiodine - Fajal, Sahel; Mandal, Writakshi; Torris, Arun; Majumder, Dipanjan; Let, Sumanta; Sen, Arunabha; Kanheerampockil, Fayis; Shirolkar, Mandar M.; Ghosh, Sujit K. (Nature Communications, 2024)
Considering the importance of sustainable nuclear energy, effective management of radioactive nuclear waste, such as sequestration of radioiodine has inflicted a significant research attention in recent years. Despite the fact that materials have been reported for the adsorption of iodine, development of effective adsorbent with significantly improved segregation properties for widespread practical applications still remain exceedingly difficult due to lack of proper design strategies. Herein, utilizing unique hybridization synthetic strategy, a composite crystalline aerogel material has been fabricated by covalent stepping of an amino-functionalized stable cationic discrete metal-organic polyhedra with dual-pore containing imine-functionalized covalent organic framework. The ultralight hybrid composite exhibits large surface area with hierarchical macro-micro porosity and multifunctional binding sites, which collectively interact with iodine. The developed nano-adsorbent demonstrate ultrahigh vapor and aqueous-phase iodine adsorption capacities of 9.98 g.g-1 and 4.74 g.g-1, respectively, in static conditions with fast adsorption kinetics, high retention efficiency, reusability and recovery. The development of effective adsorbents of radioiodine nuclear waste remains difficult due to the lack of proper material design strategies. Here the authors report an ultralight hierarchically porous crystalline multifunctional hybrid nanocomposite for ultrafast entrapment of iodine and polyiodide species under both static and dynamic condition.

Ultra-small Au nanoclusters with tailored photoluminescence properties using modified thiol ligands: a computational and experimental demonstration - Chahande, Anurag M.; Maibam, Ashakiran; Krishnamurty, Sailaja; Devi, R. Nandini (Particle & Particle Systems Characterization, 2024)
Au nanoclusters with tailored photoluminescence can be obtained through controlled nanoparticle ligand interface chemistry. The present work reports molecular gold nanoclusters with tuneable photoluminescence emission from 600 to 700 nm using N,N `,N `'-trialkyl (11-mercaptoundecyl)ammonium chloride ligands as capping-agents. The tunability within red spectral region is regulated through specific interface chemistry between gold nanoclusters of molecular range and functional groups of the quaternary ammonium head over N,N `,N `'-trialkyl(11-mercaptoundecyl)ammonium chloride. Combined understanding obtained from the spectroscopy, microscopy, and density functional theory studies demonstrate that the functional group specific electronic interactions at the interfaces steer the emission characteristics of ``molecular'' Au nanoparticles. The study clearly identifies that bulkier functional groups, i.e., triethyl, tripropyl, tributyl, and dimethyl benzene over N+ (of thiol ligand) through their steric effects minimize the particle size giving rise to tunable photoluminescence emission in red spectral region. However, the red shift seen in the emission Au nanoclusters with N-(11-mercaptoundecyl)-N,N `-dimethylbenzenammonium chloride ligand in contradiction to particle size effect is computationally proved to be due to the delocalization of electron density from benzene aromatic ring to N+ of ammonium head leading to a reduction in the HOMO-LUMO energy gap. Fluorescence properties of water dispersible Au nanoclusters are tuned by varying the ammonium head group. Density Functional Theory studies correlate the distinction in emission when head group is phenyl to charge transfer characteristics. image
Keywords: Density functional theory; photoluminescent Au nanoclusters; surface plasmon resonance; thiol ligand

Unconventional hole doping of S = ½ kagome antiferromagnet CoCu3(OH)6Cl2 - Mandal, Rimpa; Ninawe, Pranay; Ananthram, K. S.; Mhase, Akash; Gupta, Kriti; Saha, Sauvik; Ugale, Ajay; Singh, Kirandeep; Tarafder, Kartick; Ballav, Nirmalya (Advanced Physics Research, 2024)
Geometrically perfect S = ½ kagome lattices with frustrated magnetism are typically electrical insulators. Electron or hole doping is predicted to induce an exotic conducting state including superconductivity. Herein, an unconventional strategy of doping an S = ½ kagome lattice CoCu3(OH)6Cl2 is adopted – a structural analogue of a well-known quantum spin liquid (QSL) candidate herbertsmithite (ZnCu3(OH)6Cl2) – by integrating it with reduced graphene oxide (rGO) via in situ redox chemistry. Such an integration drastically enhances the electrical conductivity, resulting in the transformation of an insulator to a semiconductor, corroborating the respective density of states obtained from the density functional theory calculations. Estimation of the magnetic moments, data on the Hall-effect measurements, Bader charge analysis, and photoemission signals, altogether provide a bold signature of remote hole doping in CoCu3(OH)6Cl2 by rGO. The remote doping provides an alternative to the site doping approach to impart exotic electronic properties in spin liquid candidates, specifically, the generation of topological states like Dirac metal is envisioned.

Unlocking the genetic and biotechnological potential of Gloriosa superba to enhance its alkaloid production - Mahajan, Yogesh A.; Shinde, Balkrishna A.; Shirke, Harshad A.; Gandra, Jawahar; Suravajhala, Prashanth; Kishor, P. B. Kavi; Kadoo, Narendra Y.; Nikam, Tukaram D. (Industrial Crops and Products, 2024)
Gloriosa superba is a medicinally important plant that produces the pharmaceutically precious colchicine molecule. Colchicine is being used for treating gout, for enhancing the production of interleukin-8 (inhibits human pancreatic cancer) and many other human ailments. Since its seeds and rhizomes (tuberous roots) are the chief sources of colchicine, pharmaceutical industries exploit the natural sources, thus demolishing its habitat. Chemo- and genetic diversity among the G. superba populations exist, but has not been exploited profitably. Scope exists for generating mutants using the chemical mutagens and also via breeding methods to generate superior varieties for commercial cultivation. Innovative methods for breaking seed dormancy and superior colchicine extraction, besides biotechnological interventions are imperative to save the biodiversity and to produce colchicine on a large scale. Biorhizomes produced in vitro hold great promise for biomanufacturing colchicine in bioreactors commercially. Since the biosynthetic pathway of colchicine is now known, isolation of the pathway genes and their heterologous overexpression or the application of synthetic biology methods needs to be explored in future for industrial manufacturing of colchicine. Advances made in the recent past in these fields of colchicine production from G. superba are critically evaluated in this review.
Keywords: Biosynthetic pathway; Colchicine; Genetic diversity; Glory lily; Metabolite elicitation; Omics approaches

Unraveling the metal-ligand cooperativity in a phosphine-free Mn(II)-catalyzed transfer hydrogenation of nitriles to primary amines and dehydrogenation of dimethylamine borane - Chowdhury, Deep; Gupta, Kriti; Gamidi, Rama Krishna; Jindal, Garima; Mukherjee, Arup (ACS CATALYSIS, 2024)
Keywords: CATALYZED TRANSFER HYDROGENATION; STEREOSELECTIVE TRANSFER SEMIHYDROGENATION

Unravelling polymorphism-driven luminescence in GFP chromophore analogues: insights into the phase transition and morphology-dependent optical waveguide properties - Dabke, Niteen B.; Raut, Yash; Mali, Bhupendra P.; Pandya, Rinu; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G. (Journal of Materials Chemistry C, 2024)
The advent of multi-emission organic solid-state materials in response to external stimuli has sparked the scientific community due to their potential application in developing sophisticated optoelectronic sensors and bioanalytical tools. This article presents green fluorescent protein chromophore (GFPc) analogue-based polymorphs exhibiting significantly different emissions due to various noncovalent interactions in the supramolecular environment and conformational alterations in the crystalline state. In both compounds (A and B), the polymorphs undergo monotropic thermal phase transitions that are characterized by DSC, HSM, and VT-PXRD techniques. The distinct fluorescent emission characteristics of these polymorphs demonstrated morphology-related optical waveguiding features. Specifically, the plate-type Form A1 emitted light with a 2D blue hue, while the needle-type Form A2 emitted light with a yellowish-green colour. Additionally, the impressive waveguiding capabilities of Form B1 were explored in both straight and singly/doubly bending configurations to facilitate fluorescence propagation. Consequently, there is significant interest in developing organic materials based on GFP chromophores, which exhibit low emission in solution but display multi-fluorescent emission in the solid state. These materials are promising for applications such as optoelectronic devices, security tags, live cell imaging, and fluorescent inks. Polymorphs of GFPc analogs A and B display differences in their optical waveguiding properties in 1D and 2D depending on the crystal shapes. Furthermore, Form B1 demonstrates efficient optical waveguiding capabilities even when the crystal is bent.

Unveiling different structural orderings in Fe5-xGeTe2 - Walve, Vaibhav; Parakh, Piyush; Rajput, Umashankar; Mhase, Akash S.; Singh, Kirandeep; Deshpande, Aparna (Physical Review B, 2024)
We investigate the metallic van der Waals itinerant ferromagnet Fe5-xGeTe2 5 - x GeTe 2 with atomic scale, spatially resolved low-temperature scanning tunneling microscopy (STM), and spectroscopy (STS). STM images unveil / / a new structural order 2a a x 1a a along with the known order 3a a x 3a a manifesting as nonuniform domains. STS shows spatial and energy resolved local density of states that reveal the crucial influence of Fe(1) site occupancy on the system's electronic interactions. Our magnetization measurements show magnetic anomalies at lower temperatures and identify a Curie temperature (Tc) c ) surpassing room temperature. Collectively, our results elucidate the intricate nature of Fe5-xGeTe2 5 - x GeTe 2 and underscore its potential for tunability of spintronics and high-temperature magnetic applications.

Visible-light mediated C-3 amination of quinoxalin-2(1H)-ones via electron donor-acceptor complexation - More, Devidas A.; Gayathri, P. R.; Thete, Kishor R.; Muthukrishnan, M. (Asian Journal of Organic Chemistry, 2024)
The formation of carbon-nitrogen bonds holds paramount importance in the realm of synthetic organic chemistry, finding extensive applications in the synthesis of pharmaceuticals, agrochemicals, and organic materials. Herein, we describe a novel EDA complex mediated, metal- and photocatalyst-free, visible-light-initiated direct C-3 amination of biologically important, quinoxalin-2(1H)-one moiety. The key to the success lies in the formation of a photoactivated electron donor-acceptor complex between quinoxalin-2(1H)-one and amine, which undergo subsequent electron transfer reaction to effect the desired transformation. A diverse array of 3-aminoquinoxalin-2(1H)-ones were prepared employing this process and the yields are up to 87%. This work represents a significant advancement toward a more environmentally friendly and efficient approach, characterized by mild reaction conditions and a high atom economy.
Keywords: C-3 amination; Dehydrogenative amination; EDA complex; quinoxalin-2(1H)-ones

Water-chain mediated proton conductivity in mechanically flexible redox-active organic single crystals - Hossain, Munshi Sahid; Ghosh, Meena; Mondal, Amit; Ajmal, P.; Saha, Monochura; Reddy, C. Malla; Kurungot, Sreekumar; Bandyopadhyay, Subhajit (Journal of Materials Chemistry A, 2024)
Investigating electrochemical features of proton-conducting organic crystalline materials is relevant in developing efficient energy storage and conversion devices. However, the poor structural flexibility of the crystalline materials at the molecular level often impedes hydrogen bond reorganization of the proton carriers during proton migration, ultimately leading to low ionic conductivity. Here, we report crystals of azobenzene, functionalized with dipicolylamine at both ends (Azo-DPA), which contain an extended hydrogen-bonding network with water molecules in its structure. Interestingly, the crystals display remarkable mechanical flexibility explicitly probed by the nanoindentation technique. The mechanically flexible neutral organic crystals devoid of any acidic moieties (-COOH, -PO3H2, etc.) within the system, exhibit promising proton conductivity (1.63 x 10-4 S cm-1 at 30 degrees C under 95% relative humidity) which is almost 100 times better compared to the neutral organic systems reported to date. Mechanically flexible redox-active crystalline organic material (Azo-DPA) capable of impressive proton conduction was employed as an electrode material for the first time in an aqueous battery containing Zn2+ ions. The experimental and theoretical studies on the charge storage mechanism revealed the redox activity of the azo (-N 00000000 00000000 00000000 00000000 11111111 00000000 11111111 00000000 00000000 00000000 N-) centers involving reversible insertion/extraction of protons and Zn2+ ions. Ultimately, the electrode displayed a specific capacity similar to 49 mA h g-1 with almost 100% retention after 1400 cycles, encouraging the scope of redox-active organic crystalline materials for energy storage applications. Investigating the electrochemical features of proton-conducting flexible organic crystalline materials is crucial for the development of efficient energy storage and conversion devices.

3D-architectured Pt-carbon electrodes for PEM fuel cells with tuned porosity and ionomer distribution-a micromanaged approach for improving activation, ohmic, and mass transport characteristics - Singh, Mayank U.; Mathew, Grigory; Kurungot, Sreekumar (ACS Applied Energy Materials, 2025)
The conventional catalyst layer in Proton Exchange Membrane Fuel Cells (PEMFCs) suffers the limitation of masked active sites, hindered proton transportation, excessive water clogging, and irregular ionomer distribution, resulting in an underutilized catalyst. To overcome these challenges, an innovative catalyst layer (CL) is constructed by aligning Vulcan carbon (VC) particles along a 3D carbon nitride interconnected network originating from a melamine sponge. This forms a robust scaffold rich in anchoring sites like sulfur and nitrogen for the Pt nanoparticle. The resultant 3D CL exhibits a doubled through-plane proton transport conductivity from 23 to 41 mS cm-1, delivering a 17.3% increase in the current density at 0.60 V compared to a conventional VC CL. This strategy enables enhanced ionomer incorporation, yielding a 19.60% enhancement in the ionomer coverage over the Pt without sacrificing the porosity, as verified by a mercury porosimeter. Kelvin probe force microscopy confirms a more uniform electron density across the 3D CL, in contrast to the traditional CL, suggesting uniform coverage. The advanced porosity and structure of the 3D CL allow the mass transport regions to shift to higher current densities, with an increase of 0.30 A cm-2 at 0.50 V compared to the VC CL. The improved ionomer coverage also demonstrates 19% lower voltage degradation at 0.80 A cm-2. Further, the impedance mapping across the entire current range graphically illustrates the 3D CL's advantage in the activation, Ohmic, and mass transport regions, showing a parabolic profile with a flattened bottom attributed to the reduced Ohmic resistance and its extension to delay the mass transport losses.
Keywords: 3D-structured catalyst layer; impedancemapping; ionomer coverage; low-temperature proton exchange membranefuel cell (LT-PEMFC); mercury porosimeter; proton resistance; triplephase boundary (TPB)

Ag(I)-catalyzed heterocyclization/[3+2] cycloaddition of α-alkynylenones with β-enaminones: tandem access to highly substituted cyclopenta[c]furans - Vara, Vijay; Thete, Kishor R.; Panikar, Sera Deepu; Khan, Akram A.; Muthukrishnan, M. (Journal of Organic Chemistry, 2025)
A robust Ag(I)-catalyzed tandem heterocyclization/[3 + 2] cycloaddition of alpha-alkynylenones with beta-enaminones was developed, enabling efficient synthesis of cyclopenta[c]furans with good yields, operational simplicity, and broad substrate scope. In addition, it also presents an extended methodology to synthesize unsymmetrical tri(hetero)aryl methane having chromone and furan/pyrrole scaffolds by a slight modification of starting materials. Moreover, the synthesized cyclopenta[c]furans exhibit good fluorescence properties with quantum yields ranging from 0.33 to 0.53, as suggested by the photophysical studies.

Anionic 5-endo-dig cyclizations: an experimental investigation of in-plane aromaticity involving a non-enolate carbanion nucleophile - Nugent, Kristina M.; Hintze, Silas Q.; Maity, Pradip; Lepore, Salvatore D. (Organic Chemistry Frontiers, 2025)
Cyclitive additions of aliphatic carbanions to non-electrophilic carbon-carbon triple bonds under mild, transition-metal-free conditions are described for the first time. These results confirm theoretical models that invoke in-plane aromaticity to predict the favorability of 5-endo-dig reactions in these systems. In contrast to related Conia-ene cyclizations (5-enolexo-endo-dig), our results generally led to cyclic and allene products in near parity ratios across a broad range of substrates, suggesting that cyclization may proceed via an early ambimodal transition state. Experimental results are presented with a view to refining existing mechanistic models for this growing class of alkyne reactions.

Aryl borane as a catalyst for dehydrative amide synthesis - Gavit, Amit Vinayak; Talekar, Sanjana S.; Mane, Manoj V.; Sawant, Dinesh Nanaji (Journal of Organic Chemistry, 2025)
Tris(pentafluorophenyl)borane B(C6F5)(3)H2O is reported as a catalyst for dehydrative amidation of carboxylic acids and amines. This protocol is applicable across a wide range of >35 substrates, including aromatic and aliphatic amines and acids, resulting in amides in <= 92% yields. The scalability of the reaction up to 10 mmol, along with the synthesis of drugs such as ibuprofen amide, moclobemide, and phenacetin, demonstrates the industrial potential of our protocol.

Atom-economical and scalable asymmetric synthesis of daridorexant key starting material (S)-2-methylproline via the memory of chirality - Bhatt, Gaurang J.; Kumar, Shubham; Mhaske, Santosh B. (Organic Process Research & Development, 2025)
alpha-Methylproline is a key starting material (KSM) for important drugs, such as Daridorexant, Veliparib, Trofinetide, Enlicitide chloride, and Usnoflast. A practical and scalable asymmetric synthesis of (S)-2-methylproline and its derivatives has been disclosed here using a diketopiperazine intermediate-based strategy that leverages the memory of chirality. Commencing from an inexpensive starting material, l-proline, it proceeds through dimerization and alkylation, followed by hydrolysis under mild conditions, avoiding column chromatography to furnish enantiomerically pure (S)-2-methylproline.HCl, which was also converted to (S)-Boc-2-methylproline and (S)-2-methylproline methyl ester.HCl. In contrast to prior multistep approaches, which rely on expensive chiral auxiliaries and hazardous reagents, this concise three-step route offers operational simplicity, scalability, and superior stereochemical control, making it an attractive method for the synthesis of proline-derived building blocks for peptidomimetics and pharmaceutical applications.
Keywords: alpha-methylproline; atom economy; memoryof chirality; Stereoselective

Autoantibodies against Nε-carboxymethyl lysine and methylglyoxal modified albumin are associated with cardiovascular risk in type 2 diabetes - Patil, Yugendra R.; Tiwari, Shalbha; Momin, Abdulrahaman A.; Unnikrishnan, A. G.; Kulkarni, Mahesh J. (International Journal of Diabetes in Developing Countries, 2025)
{Background Albumin is an abundant plasma protein which gets modified with advanced glycation end products (AGEs) predominantly in diabetic condition. AGE modification induces immune response and autoantibodies are generated which play an important role in disease pathology. Objective This study aimed to illustrate the role of autoantibodies against N epsilon-carboxymethyl lysine (CML) and methylglyoxal (MG) modified albumin in diabetic cardiovascular complications. MethodsType-2 diabetes subjects were enrolled and further grouped into stress test positive or stress test negative based on treadmill stress test (TMT). Autoantibody titer was quantified by ELISA assay for CML-modified albumin (stress test positive
Keywords: AGE; Atherosclerosis; Diabetes; Glycation; Immune response; ROC

Bifunctional nanoelectrocatalyst: semi-amorphous cobalt tungstate-based nanocomposites surpassing amorphous and crystalline counterparts - Dev, Sahil; Nagappan, Sreenivasan; Kundu, Subrata; Mukherjee, Shatabdi Porel (ACS Applied Materials & Interfaces, 2025)
Electrocatalytic water splitting to hydrogen and oxygen is considered to be one of the significant routes for future renewable energy conversion. Therefore, the development of unique, efficient, and cost-effective bifunctional electrocatalysts, which can perform both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), is critical for the accessible utilization of renewable energy. The increasing overall efficiency of the water-splitting reaction is pivotal for sustainable energy conversion and hydrogen production. Herein, we present a facile solution-based synthesis route to control the crystallinity of the cobalt tungstate (CoWO4) nanomaterials to amorphous, semiamorphous, and crystalline phases and further exploit these nanomaterials as bifunctional electrocatalysts for the HER, OER, and overall electrochemical water splitting reaction. Notably, the semiamorphous cobalt tungstate nanomaterials show a remarkable surface area of approximately 150 m(2)/g, the highest reported for CoWO4-based materials, and demonstrated superior activity for both the OER and HER and outstanding stability over the amorphous and crystalline counterparts. Notably, the SemiAmp||SemiAmp electrolyzer demonstrated a better performance for overall water splitting than the commercial RuO2||Pt/C electrolyzer.
Keywords: amorphous; CoWO4; electrocatalyst; HER; Nanocomposite; OER; water splitting

Binder-free in situ interface reconstruction of NiMoO4 nanorods over Ni(OH)2 nanosheets for efficient urea oxidation - Kumar, Yogesh; Barik, Sidharth; Kharabe, Geeta Pandurang; Torris, Arun; Singh, Mayank U.; Mohan, S.; Galave, Chaitanya; Tekawadia, Jyoti; Kanawade, Rajesh; Kurungot, Sreekumar (Advanced Sustainable Systems, 2025)
Replacing the energy-intensive oxygen evolution reaction (OER) with the urea oxidation reaction (UOR) in electrochemical water splitting offers simultaneous green hydrogen production and urea-rich wastewater oxidation, enhancing energy efficiency and economic viability. In this study, a non-noble metal-based binder-free NiMoO4/Ni(OH)2/NF electrocatalyst is developed, featuring NiMoO4 nanorods anchored on Ni(OH)2 nanosheets. This unique morphology facilitates a highly active in situ reconstructed interface, delivering a current density of 134 mA cm-2 at 1.40 V (vs RHE) in 1 m KOH with 0.33 m urea, significantly outperforming its individual components. The catalyst demonstrates excellent stability over 50 h at 30 mA cm-2. When integrated into an anion exchange membrane urea electrolyser (13 cm2 area) with Pt@C/NF as the HER cathode, the system achieves 192 mA cm-2 at 1.60 V. The post-UOR studies confirm the presence of an amorphous NiMoO4-crystalline Ni(OH)2 interface, which plays a key role in enhancing the availability of the active sites to enhance the UOR performance. The improved electrochemical performance of the engineered catalyst can be ascribed to the in situ reconstructed amorphous-crystalline interface, optimal hydrophilicity, reduced charge transfer resistance, and the distinct morphology. This strategy offers a promising pathway for developing highly active electrocatalysts for energy conversion applications.
Keywords: AEM; electrolyser; OWS; tomography; UOR; wastewater

Binderless low silica X zeolite for methane separation from binary CO2/CH4 biogas stream: A comprehensive experimental and computational study - Yadav, Tushar R.; Shrotri, Aadesh R.; Kate, Pranjali N.; Devasia, George; Niphadkar, Prashant S.; Mali, Nilesh A.; Krishnamurty, Sailaja; Bokade, Vijay V.; Nandanwar, Sachin U. (Journal of Industrial and Engineering Chemistry, 2025)
This study presents the synthesis of binderless Na-LSX (B-Na-LSX) and binderless NaK-LSX (B-NaK-LSX). XRD, SEM, EDS, and N-2 physisorption were used for characterization of samples. Computational modelling of prepared sorbent was performed for the fundamental understanding of zeolite topology and adsorption behaviour. The breakthrough experiments are used to evaluate the adsorption capacities on CO2/CH4 (40/60 vol%) binary biogas stream. The results were compared with commercial Na-LSX (C-Na-LSX). The breakthrough adsorption capacity of B-Na-LSX was 3.08 mmol g(-1) and 0.29 mmol g(-1) of CO2 and CH4, respectively, at 300 K and 1 bar. CO2 sorption capacity of B-Na-LSX was similar to 11 % and similar to 17 % higher than B-NaK-LSX (2.77 mmol g(-1)) and C-Na-LSX (2.56 mmol g(-1)), respectively. DFT study reveals that the higher adsorption of CO2 over CH4 was attributed to higher charge transfer from CO2 to zeolite framework. Dual-bed six-step Pressure Swing Adsorption (PSA) was performed on B-Na-LSX at 6 bar. similar to 232 cycles were run with above 98 % of CH4 purity and similar to 74 % of recovery. The life-cycle test of sorbent was studied. It was implied that the designed sorbent is effective to produce the high purity of CH4 and can be utilized for a longer period for CH4 production.
Keywords: Binderless; Biogas; LSX zeolite; methane; PSA; Separation

Bioinspired nanochitin-based porous constructs for light-driven whole-cell biotransformations - Arumughan, Vishnu; Medipally, Hitesh; Torris, Arun; Leva, Tuukka; Grimm, Hanna C.; Tammelin, Tekla; Kourist, Robert; Kontturi, Eero (Advanced Materials, 2025)
Solid-state photosynthetic cell factories (SSPCFs) are a new production concept that leverages the innate photosynthetic abilities of microbes to drive the production of valuable chemicals. It addresses practical challenges such as high energy and water demand and improper light distribution associated with suspension-based culturing; however, these systems often face significant challenges related to mass transfer. The approach focuses on overcoming these limitations by carefully engineering the microstructure of the immobilization matrix through freeze-induced assembly of nanochitin building blocks. The use of nanochitins with optimized size distribution enabled the formation of macropores with lamellar spatial organization, which significantly improves light transmittance and distribution, crucial for maximizing the efficiency of photosynthetic reactions. The biomimetic crosslinking strategy, leveraging specific interactions between polyphosphate anions and primary amine groups featured on chitin fibers, produced mechanically robust and wet-resilient cryogels that maintained their functionality under operational conditions. Various model biotransformation reactions leading to value-added chemicals are performed in chitin-based matrix. It demonstrates superior or comparable performance to existing state-of-the-art matrices and suspension-based systems. The findings suggest that chitin-based cryogel approach holds significant promise for advancing the development of solid-state photosynthetic cell factories, offering a scalable solution to improve the efficiency and productivity of light-driven biotransformation.
Keywords: biocatalysis; light-driven biotransformation; nanochitins; porous materials

Caffeine vs. theophylline cocrystals: insights into structure-mechanical behavior and piezoelectricity - Bhowmik, Aritra; Bamane, Sanjivani; Saxena, Ashish Kumar; Mishra, Manish Kumar (Crystal Growth & Design, 2025)
Cocrystallization offers a versatile approach to modulate the physicochemical including mechanical properties of active pharmaceutical ingredients (APIs). In this study, we employ crystal engineering principles to design cocrystals of two structurally similar methylxanthine compounds-caffeine (CAF) and theophylline (THP)-with 3,5-dinitrosalicylic acid (DNSA) and 3,5-dinitrobenzoic acid (DNBA) as coformers. The resulting cocrystals and cocrystal polymorphs displayed diverse architectures-2D layers, corrugated sheets, and 3D interlocked structures-showing distinct deformation characteristics. Particular attention was given to the mechanical shearing of the layered structure cocrystals THP-DNBA and CAF-DNBA-I, which are critical for pharmaceutical manufacturing processes such as tablet compaction. The sheared fragmented crystal of THP-DNBA also shows plastic bending deformation. On the other hand, the CAF-DNSA, CAF-DNBA-II, and THP-DNSA cocrystals are brittle due to the absence of a flat layer structure. Our findings reveal that structural features such as flat molecular geometry, pi-stacking, and weak interlayer interactions play crucial roles in promoting plastic deformation via shearing and plastic bending. Nanoindentation studies have been performed on the major faces of all the cocrystals to quantify their mechanical properties. Notably, the CAF-DNBA-I cocrystal also exhibited piezoelectric properties. This work provides valuable insights into the structure-mechanical property relationship in pharmaceutical cocrystals and underscores the potential of cocrystallization in addressing formulation-related challenges.

Catalyst and transition-metal free 1,6-conjugate addition of azobisisobutyronitrile: access to isobutyronitrile containing diarylmethanes - Mamale, Ajay G.; Ghodake, Balaji M.; Gonnade, Rajesh G.; Bhattacharya, Asish K. (Organic & Biomolecular Chemistry, 2025)
A catalyst and transition-metal free 1,6-conjugate addition of azobisisobutyronitrile to para-quinone methides for the synthesis of isobutyronitrile containing diarylmethanes has been achieved. This protocol enables the synthesis of isobutyronitrile containing diarylmethanes in good yields and with a broad substrate scope. This is the first example wherein azobisisobutyronitrile has been used as a cyanide source for 1,6-conjugate addition under catalyst and metal-free conditions.

Coke management: unveiling the role of Ce substitution in Gd2Zr1.8Ni0.2O7-δ catalyst for dry reforming of methane - Ghodke, Seema R.; Mule, Harshada M.; Bhatkar, Akash; Devi, R. Nandini (Energy & Fuels, 2025)
The redox characteristics of cerium have become crucial elements in the carbon gasification process during methane dry reforming. This work examines the effect of cerium substitution in the Gd2Zr1.8Ni0.2O7-delta catalyst during methane dry reforming, employing a range of Ce-substituted Gd2Zr1.8-x Ni0.2Ce x O7-delta (x = 0.1, 0.2, 0.5, 0.75) catalysts synthesized via the citrate gel method. The materials crystallized in a fluorite structure, as verified by X-ray diffraction analysis and Raman spectroscopy. Enhanced reducibility of the substituted catalysts was assessed through H2-temperature-programmed reduction analysis. CO2 and O2 desorption studies along with X-ray photoelectron spectroscopy validated the enhanced basicity and generation of active oxygen and hydroxyl species. The enhanced activity and coke gasification in Gd2Zr1.6Ni0.2Ce0.2O7-delta catalyst are attributed to surface hydroxyl species, and prominent intermediate carbonate and bicarbonate species were further verified by in situ infrared spectroscopy. The high basicity of the Gd2Zr1.6Ni0.2Ce0.2O7-delta catalyst and high concentrations of oxygen vacancies (similar to 66.4%) enhances CO2 adsorption and desorption, resulting in continuous CO2 activation, leading to less carbon formation and superior activity of the catalyst. The Gd2Zr1.6Ni0.2Ce0.2O7-delta catalyst exhibits the highest CH4 and CO2 conversion rates, at 85% and 93.5%, respectively, and remains stable for 100 h. Postreaction analysis of Gd2Zr1.6Ni0.2Ce0.2O7-delta confirms structure stability and less carbon formation compared to other substituted catalysts in dry reforming of methane. This study demonstrates that the moderate concentration of Ce in the Gd2Zr1.6Ni0.2Ce0.2O7-delta catalyst exhibits balanced activity and coke gasification capacity in the dry reforming of methane for a longer duration.

Concurrent utilization of e- and h+ for water splitting to H2 and biomass components into value-added products: sustainable solar-driven photocatalysis towards meeting SDG7, 12 and 13 - Rajendran, Sivaraj; Saju, Simi; Mathew, Thomas; Gopinath, Chinnakonda S. (Chemical Communications, 2025)
Photocatalytic water splitting is considered one of the efficient methods for producing green hydrogen. However, the sluggish oxygen evolution reaction (OER) kinetics with four electrons limits the overall efficiency of water splitting. Biomass components/biomass derivatives are renewable carbon feedstocks that are abundantly available in nature. It is prudent to make use of electrons and holes concurrently in photocatalysis for H2 production and oxidation of biomass components, respectively, due to the latter's occurrence at a lower potential (<= 1 V) than that of the OER (>1.23 V), to value-added products (VAPs); this approach makes the entire process energy-efficient and kinetically superior. This potential approach could effectively utilize the charge carriers and abundant renewable resources of water and biomass simultaneously, meeting the sustainability, energy conversion and economic goals together. Parallel utilization of the charge carriers for redox reactions also enhances the sustainability of the catalyst system employed. Interestingly, biomass component oxidation to VAPs occurs in several steps, which not only enhances hole utilization but also provides an opportunity to design better catalysts to enhance the selectivity of the target products. Carrying out such reactions under aerobic or anaerobic conditions and different pH conditions allows fine-tuning of the product selectivity. The current review provides a detailed overview of the recent developments in this emerging area with three different types of photocatalyst systems, namely, oxide-, chalcogenide-, and carbon-based materials. Among these, the oxide-based systems generally demonstrate the highest activity with sustainability, maintaining performance for several hours. While many of these systems exhibited high selectivity towards a single product, 100% selectivity to lactic acid from glycerol was observed with a BiVO4-integrated TiO2 catalyst. Finally, the challenges, opportunities and future perspectives in this thriving field are listed, and they underscore the role of a carbon-neutral economy towards achieving a potentially sustainable future.

Concurrent utilization of e− and h+ for water splitting to H2 and biomass components into value-added products: sustainable solar-driven photocatalysis towards meeting SDG7, 12 and 13 - Rajendran, Sivaraj; Saju, Simi; Mathew, Thomas; Gopinath, Chinnakonda S. (Chemical Communications, 2025)
Photocatalytic water splitting is considered one of the efficient methods for producing green hydrogen. However, the sluggish oxygen evolution reaction (OER) kinetics with four electrons limits the overall efficiency of water splitting. Biomass components/biomass derivatives are renewable carbon feedstocks that are abundantly available in nature. It is prudent to make use of electrons and holes concurrently in photocatalysis for H2 production and oxidation of biomass components, respectively, due to the latter's occurrence at a lower potential (≤1 V) than that of the OER (>1.23 V), to value-added products (VAPs); this approach makes the entire process energy-efficient and kinetically superior. This potential approach could effectively utilize the charge carriers and abundant renewable resources of water and biomass simultaneously, meeting the sustainability, energy conversion and economic goals together. Parallel utilization of the charge carriers for redox reactions also enhances the sustainability of the catalyst system employed. Interestingly, biomass component oxidation to VAPs occurs in several steps, which not only enhances hole utilization but also provides an opportunity to design better catalysts to enhance the selectivity of the target products. Carrying out such reactions under aerobic or anaerobic conditions and different pH conditions allows fine-tuning of the product selectivity. The current review provides a detailed overview of the recent developments in this emerging area with three different types of photocatalyst systems, namely, oxide-, chalcogenide-, and carbon-based materials. Among these, the oxide-based systems generally demonstrate the highest activity with sustainability, maintaining performance for several hours. While many of these systems exhibited high selectivity towards a single product, 100% selectivity to lactic acid from glycerol was observed with a BiVO4-integrated TiO2 catalyst. Finally, the challenges, opportunities and future perspectives in this thriving field are listed, and they underscore the role of a carbon-neutral economy towards achieving a potentially sustainable future.

Cyclopropane containing triterpenoids, cycloartenone, and cycloartenol: isolation, chemical transformations, and anticancer studies - Paul, Sayantan; Mandal, Kartik; Santra, Manas K.; Bhattacharya, Asish K. (ChemistrySelect, 2025)
Cycloartenone and cycloartenol, two plant-derived triterpenoids possessing cyclopropane ring were isolated from the latex of Artocarpus heterophyllus (jackfruit). Cycloartenol was chemically modified to synthesize dihydrocycloartenol via acetylation and deacetylation methodology followed by hydrogenation. Hydroxyl group present in the cycloartenol was also employed for the nitro benzoate formation. All the isolated and synthesized compounds were assayed against MCF7 breast cancer cell line for their anticancer properties.
Keywords: Anticancer studies; Artocarpus heterophyllus; Chemical transformations; Cycloartenol; Cycloartenone

Deciphering the intricate mechanisms behind the selective oxidation of methane to C1 and C2 oxygenates over FeAu/γ-Al2O3 catalysts - Prabu, Marimuthu; Manikandan, Marimuthu; Rengam, B. Sathya Sai; Ramakrishnan, Archana; Raja, Abhishekram; Urkude, Rajashri R.; Ghosh, Biplab; Varghese, Jithin John; Raja, Thirumalaiswamy (Chemical Engineering Journal, 2025)
In this work, we demonstrate an eco-benign synthesis protocol for preparing gold nanoparticles and the role of the strong interaction between gold nanoparticles and iron oxide in FeAu/gamma-Al2O3 catalysts that render it an anionic (Au delta-) character while tailoring them in a smaller size. The multifunctional FeAu/gamma-Al2O3 catalyst selectively produces ethanol (95 % selectivity, similar to 240 mu mol(-1) cat) at a mild temperature of 75 degrees C without the addition of co-reactants during liquid phase methane oxidation with molecular oxygen. Conversely, Au/gamma-Al2O3 and Fe/gamma-Al2O3 catalysts exhibited high selectivity for CH3OH and HCHO. A high dispersion accompanied by strong electronic interaction between the Au delta–FeOx, as corroborated by diverse techniques, enables methane activation across the interface and coupling on the gold nanoparticles, which are responsible for the markedly improved formation of ethanol. Furthermore, in situ DRIFTS studies and DFT investigations point to a reaction mechanism of coupling of CH2OH and CH3 intermediates as the most likely route for ethanol formation.
Keywords: Anionic gold catalysts; Au-FeOx synergism; C-H bond activation; Ethanol; Methane oxidation; Methanol

Defect-rich CoFe-alloy with engineered carbon support for high-performance rechargeable Zn-air batteries - Kharabe, Geeta Pandurang; Barik, Sidharth; Torris, Arun; Maria, Anit; Kumar, Yogesh; Kurungot, Sreekumar (Small, 2025)
Defect-rich CoFe-alloy with engineered carbon support is synthesized as a bifunctional cathode, coupled with a modified electrode fabrication technique, for rechargeable zinc-air batteries (RZABs). The CoFe(2:1)/N-rGCNT-catalyst is synthesized by annealing graphene oxide (GO), cobalt and iron acetate, and melamine, leading to the in situ formation of CoFe alloy-encapsulated CNTs. This resulted in a unique layer-separated Fe-rich skin@CoFe alloy decorated nitrogen-doped graphene (NGr) with CoFe-encapsulated CNTs. The interplay of line defects, enhanced conductivity, and electronic modulation underpins electrocatalyst's performance. Electrochemical analysis revealed an onset potential of 955 mV vs RHE, a half-wave potential of 835 mV vs RHE for oxygen reduction reaction (ORR) and an overpotential of 340 mV for oxygen evolution reaction (OER), yielding a Delta E of 0.73 V, comparable to the reported catalysts. The 3D X-ray microtomography simulations suggest improved air permeability of CoFe(2:1)/N-rGCNT facilitates easier gas diffusion, contributing in better device performance. The RZAB with CoFe(2:1)/N-rGCNT-cathode exhibited a peak power density of 171.3 mW cm(-)2, surpassing 140.8 mW cm(-)2 obtained from a cell based on Pt/C-cathode. The Co/N-rGCNT-based battery achieved a stable discharge profile at 10 mA cm(-)2 with a specific capacity of 650 mAh g(-)(1)Zn, and in rechargeable mode, achieved 140 h of high-rate charge-discharge cycling capability.
Keywords: 3D tomography; N-doping; alloy encapsulated structure; device demonstration; grain boundaries; oxygen reduction and evolution reactions; rechargeable zinc-air battery

A detailed study on heat of reaction and heat rate determination of nitrobenzene hydrogenation to aniline reaction using power compensation reaction calorimeter - Kumar, Rajendra; Mane, Pradip R.; Shingote, Savita K.; Mali, Nilesh A. (Process Safety Progress, 2025)
The present study reports experimental heat of reaction and heat rate data of nitrobenzene hydrogenation to aniline reaction with process parameter variation. A high-pressure isothermal power compensation reaction calorimeter was used for this work. A systematic and step-by-step procedure is also reported to determine the heat of reaction and heat rate for a highly exothermic reaction. The sensitivity of experimental molar heat of reaction (kJ/mol) and evolved heat rate (W) values for nitrobenzene hydrogenation reaction was analyzed for various important process parameters, such as temperature, pressure, substrate quantity, solvent quantity, catalyst quantity, RPM, and hydrogen feed rate. Nitrobenzene hydrogenation reactions were conducted using ethanol as solvent and 5% Pd/C as a catalyst with 55-65 degrees C temperature and 7-9 Bar absolute pressure range. More than 99.99% conversion of nitrobenzene to aniline was obtained, and no other by-products were found. The average experimental nitrobenzene hydrogenation heat of reaction of 21 different experiments was found to be -581.87 kJ/mol, and the maximum heat rate during the nitrobenzene hydrogenation reaction was found to be 16.16 W for experiments using 10 gm of nitrobenzene in solvent.
Keywords: heat of reaction; heat rate; Hydrogenation; nitrobenzene; power compensation; reaction calorimeter

Detection and variant characterization of lumpy skin disease virus from dairy cattle in India - Bajpai, Manali; Khilari, Ajinkya; Likhitkar, Bhagyashree; Musale, Pankaj; Jadhav, Santoshkumar; Dhanikachalam, Velu; Kakramkar, Payal; Bhave, Kaustubh; Swaminathan, Marimuthu; Joshi, Sachin; Shanmugam, Dhanasekaran (Virus Evolution, 2025)
The spread of a severe and often fatal form of lumpy skin disease (LSD) in cattle and water buffaloes has caused widespread mortality and morbidity of these animals in India. To track and understand the genetic changes occurring in the virus and to enable routine surveillance of the virus, multiplexed polymerase chain reaction (PCR) and sequencing methods were developed and validated in this study. Multiplexed nested PCR for LSD virus (LSDV) detection was optimized using skin lesion swabs and nasal samples collected from symptomatic and asymptomatic animals. For genotyping, overlapping PCRs to amplify the entire LSDV genome were developed and tested on field samples collected from the Maharashtra and Odisha states of India. Analysis of LSDV genomes from 41 field samples collected in 2022 and 2023 revealed the presence of highly conserved novel mutations. Phylogenetic analysis shows that a distinct genotype of LSDV has spread across India, which warrants genomic surveillance of the virus in the coming years to track the evolution and transmission of the virus. The non-invasive sample collection, detection, and genotyping methods described in this study can facilitate large-scale surveillance of LSDV in dairy animals.
Keywords: genotyping by sequencing; lumpy skin disease; multiplexed nested PCR; Oxford Nanopore technology; virus surveillance

Development of new N -4-[(7-Chloro-5-methylpyrrolo[2,1-f ] [1,2,4]triazin-4-yl)oxy]-3-fluorophenylbenzenesulfonamide analogues: exploring anticancer potential through MerTK inhibition - Sathe, Balaji Dashrath; Meenakshi, Meenakshi; Murti, Yogesh; Mane, Madhav Shivaji; Pandey, Sarvesh Kumar; Mahajan, Shriya; Rawat, Pramod; Kandhari, Harsimrat; Goel, Kapil Kumar; Dwivedi, Ashish Ranjan; Rathod, S. V. (Synlett, 2025)
Mer proto-oncogene tyrosine-protein kinase (MerTK), a part of the TAM (TYRO3, AXL, and MerTK) family, is directly correlated with metastasis and various types of cancers. The inhibition of this receptor is a promising strategy for more-effective chemotherapy. Considering the pharmacophoric features of the active domain of MerTK and the structural characteristics of the investigational drug BMS794833, we designed five new N -{4-[(7-chloro-5-methylpyrrolo[2,1- f ][1,2,4]triazin-4-yl)oxy]-3-fluorophenyl}benzenesulfonamide analogues. In cytotoxicity studies, one of the analogues displayed a significantly higher cytotoxicity than cisplatin. It showed IC50 values of 2.09, 1.96, and 3.08 mu M against A549, MCF-7, and MDA-MB-231 cancer cell lines, respectively. In drug metabolism and pharmacokinetic studies, it was the most stable analogue and displayed a moderate MerTK inhibitory potential. Molecular-docking studies were performed to corroborate the MerTK inhibition, and the same analogue achieved the most significant docking score (-12.33 kcal/mol). Docking interactions demonstrated that the imine and amine group of the 3-chloropyridine moiety of BMS794833 formed hydrogen bonds with the main chain of the ATP pocket residue Met674, while the oxygen atoms of the 4-oxo-1,4-dihydropyridine-3-carboxamide moiety established hydrogen bonds with the Lys619 and Asp741 amino acid residues of the allosteric pocket of MerTK protein. These promising results provide evidence that the N -{4-[(7-chloro-5-methylpyrrolo[2,1- f ][1,2,4]triazin-4-yl)oxy]-3-fluorophenyl}benzenesulfonamide pharmacophore can give potential insights into the development of new MerTK inhibitors.
Keywords: cancer chemotherapeutics; kinase inhibitors; metabolic studies; pyrrolotriazines; sulfonamides

Dopant and exfoliation induced simultaneous modification of charge density and C―C coupling sites for efficient CO2 photoreduction to ethylene - Das, Kousik; Chakraborty, Subhajit; Kediya, Siddhi; Singh, Ashutosh Kumar; Das, Risov; Mondal, Soumi; Riyaz, Mohd; Goud, Devender; Dutta, Nilutpal; Vinod, Chathakudath P.; Peter, Sebastian C. (Angewandte Chemie-International Edition, 2025)
The photochemical conversion of CO2 into C2+ products has emerged as an attractive method for synthesizing valuable chemicals and fuels using abundant solar energy. However, the challenge lies in enhancing the efficiency and selectivity of C2+ product formation. In this study, we employed a heteroatom doping strategy to optimize the photocatalytic parameters and achieve excellent efficiency and selectivity in the photocatalytic CO2 reduction to C2+ product formation. Our experimental analysis revealed that the local electronic structure of the catalyst, modified by In-doping, enables enhanced efficiency. Additionally, the incorporation of Cu facilitates the coupling of C1 intermediates, resulting in excellent selectivity towards C2+ products. The CO2 reduction performance is further enhanced through exfoliation, which increases the exposure of active sites and extends the charge carrier lifetime by reducing the charge diffusion length. We report that the rate of formation of C2H4 reached 54.3 mu molh(-1)g(-1) with an outstanding selectivity of 91% over the exfoliated CuIn-doped AgBiP2S6 catalyst. By elucidating the role of heteroatom doping and exfoliation in enhancing both the efficiency and selectivity of C2+ product formation, our study contributes to advancing the development of sustainable and efficient photocatalytic CO2 conversion technologies.
Keywords: C & horbar; C coupling; CO2 reduction; Doping; Exfoliation; Photocatalysis

Double-encapsulated controlled release system for the staged delivery of a growth stimulant and herbicide - Aher, Yogeshwar P.; Adhikari, Benu; Shukla, Ravi; Marimuthu, S.; Shanmuganathan, Kadhiravan (ACS Agricultural Science & Technology, 2025)
Weed control remains a critical challenge in agriculture, especially with parasitic weeds such as Orobanche spp., Striga spp., and Cuscuta spp., which significantly reduce crop yield. Although herbicides are effective against common weeds, they are less effective against parasitic weeds due to their unique germination mechanisms and close association with host plants. Growth regulators can stimulate the germination of parasitic weeds (suicidal germination) in the absence of host plants, providing a potential opportunity for controlling parasitic weeds, especially Striga sps. We report here a double-encapsulated staged delivery system, wherein herbicide (atrazine) is encapsulated in the inner polyurea shell and a growth stimulant (Gibberellic acid, GA3) in the outer alginate matrix. In vitro release study conducted in an aqueous medium showed that the time required for 50% release of atrazine from this double-encapsulated system is 96 h against 3 h for GA3. The quick release of GA3, followed by a slow and sustained release of atrazine, is expected to first induce the germination of parasitic weed seeds using GA3 and subsequently exterminate them upon exposure to atrazine. Interpretation of release data using the Weibull model led to the conclusion that the release of atrazine and GA3 is primarily governed by Fickian diffusion. Soil breakthrough profile shows that double encapsulation of atrazine helps to control the overleaching of atrazine into the soil.

Dual inhibition of AXL and MER kinase: scope for lung and breast cancer therapeutics - Sathe, Balaji Dashrath; Kumari, Pratibha; Kumar, Hemant; Mane, Madhav Shivaji; Mudududdla, Ramesh; Baell, Jonathan; Kumar, Roshan; Singh, Shareen; Pawar, D. K.; Kommi, Damodara N.; Bushi, Ganesh; Pathak, Prateek; et al. (Bioorganic Chemistry, 2025)
Cancer cells use multiple survival pathways for continuous proliferation, survival, and growth. Recent anticancer drug discovery commonly focuses on a single target that maintains key cancer cell survival mechanisms, where typically, this is a cellular enzyme that inhibits DNA replication, inducing cell damage and apoptosis. Since drugs that act on a single target may be more susceptible to the development of resistance, the search for polypharmacotherapeutics is becoming increasingly popular to defeat drug-resistant cancer cells. Receptor tyrosine kinases (RTKs) family members, AXL and MER, have been identified as important cancer targets and found to be overexpressed and associated with various forms of cancers, such as lung and breast cancers. This review has focused on the dual inhibition of AXL and MER kinases as a strategy for treating lung and breast cancer. The roles of these two kinases in non-small cell lung cancer (NSCLC) are such that dual inhibition would be therapeutically complementary, with MER inhibition more fully blocking tumor growth while AXL inhibition encourages chemosensitivity. Hence, treatment strategies targeting both of these RTKs may be more effective and beneficial than singly targeted agents, and a dual AXL/MER inhibitor is a potential therapy for NSCLC along with breast cancer. This review highlights the preclinical and clinical development of dual AXL and MER kinase inhibitors as lung and breast cancer treatments and the prospects for their future progression.
Keywords: AXL; Breast cancer; Cancer therapy; MER; Multi-kinase inhibitors; NSCLC targeted therapy

Dual-functional LaFeO3 perovskites via auto-combustion and hydrothermal methods for gas sensing and photocatalytic dye degradation - Patil, Suraj S.; Shinde, Kiran P.; Patil, Abhijeet P.; Abbas, Muhammad Aoun; Nadargi, Jyoti D.; Mujawar, Sarfraj H.; Mulla, Imtiaz S.; Kim, K. B.; Suryavanshi, Sharad S. (Inorganic Chemistry Communications, 2025)
Integrated environmental remediation is increasingly focused on the development of multifunctional materials capable of simultaneous detection of toxic gases and wastewater treatment. Present study aims to develop dual-functional LaFeO3 perovskites for gas sensing and photocatalytic dye degradation. The nanocrystalline powders of LaFeO3 were synthesized via two distinct methods; auto-combustion (A-LFO) and hydrothermal (H-LFO). Numerous characterization techniques (e.g. XRD, SEM, EDAX, BET, TEM, and XPS) were utilized in order to study the phase, morphology, surface area and elemental composition of A-LFO and H-LFO samples. Both samples were systematically evaluated for their potential in the gas sensing and photocatalytic degradation of malachite green (MG). In results, A-LFO exhibited superior performance in both applications, compared to the H-LFO. It shows similar to 90 % sensitivity for the acetone (500 ppm) at the operating temperature of 275 degrees C and achieved similar to 78 % degradation efficiency for malachite green (MG) dye (5 ppm) within 2 h irradiation of natural sunlight. Although, H-LFO presented comparatively lower performance, both materials demonstrated good selectivity, and stability highlighting their promise as a dual-functional environmental remediation agent. By exploring the performance of the synthesized materials in these dual applications, this research established a relationship between synthesis methods, material properties, and overall performance in environmental and industrial applications, by offering a sustainable and efficient solution to complex pollution challenges.
Keywords: Dye degradation; Gas sensing; LaFeO3; Malachite Green; Perovskites

Early and advanced glycation end product analysis from women with PCOS on metformin - Ambekar, Aditi S.; Naredi, Nikita; Malakar, Dipankar; Vashum, Y.; Misra, Pratibha; Kulkarni, Mahesh (Reproductive Biology, 2025)
In this cross-sectional study, we have analyzed advanced glycation end products (AGEs) in the plasma and follicular fluid of women with polycystic ovary syndrome (PCOS) taking metformin during in vitro fertilization (IVF) and control women undergoing IVF. Glucose, fructose, fructosamine, carboxymethyl lysine/ arginine (CML/R) proteins, and pentosidine were measured in the plasma and paired follicular fluid. Glycated proteins were characterized by mass spectrometry. Fasting serum glucose and fructosamine were comparable; however, follicular fluid glucose and fructosamine were higher in the PCOS group, and other AGEs remained unaltered. Fructose was lower in both serum and follicular fluid from the PCOS group. A positive correlation between some of these AGEs and sugars estimated was observed. Glucose and fructosamine in the follicular fluid correlated with the antral follicle count. The number of glycated peptides identified in the PCOS group by mass spectrometry was more. Glycated K75, K402 amino acid residues of albumin were detected in the PCOS group only. Additionally, some proteins involved in steroidogenesis and oocyte maturation as well as transporters, and extracellular matrix proteins, were found to be glycated in the PCOS group, which may affect their function. Elevated glucose and fructosamine in the follicular fluid of the PCOS group may contribute to abnormal folliculogenesis. The glycation of albumin should be validated in more samples to be considered as a marker for PCOS diagnosis.
Keywords: Carboxymethyl lysine; Fructosamine; fructose; glucose; Pentosidine; Polycystic ovary syndrome

Efficient continuous catalytic process for production of bisphenol A - Dhotre, Kapil; Patil, Chetana Rupak; Tarade, Komal P.; Markandeya, Nishant; Pathak, Abhishek; Bhongale, Sunil S.; Kamble, Sanjay P. (Organic Process Research & Development, 2025)
Bisphenol A (BPA) is a versatile chemical compound that is essential for producing durable polycarbonate plastics and strong epoxy resins, which are integral to numerous everyday products. In the present study, BPA was prepared using phenol and acetone using a highly active and reusable ion-exchange resin (IER) Lewatit K1131S as the catalyst. Under optimized conditions, an acetone conversion of 84% and a BPA selectivity of 94% were achieved. The produced BPA was further purified, resulting in a 96% isolated yield with 99.5% purity. The reusability of Lewatit K1131S has been studied, and it was found that it can be reused multiple times without affecting the selectivity for BPA. The kinetics of the reaction was studied using the Langmuir-Hinshelwood model; it was found that the reaction follows pseudo-first-order kinetics, and the apparent activation energy was determined to be 12.7 kJ/mol. A continuous pilot scale process for the production of BPA using a fixed-bed reactor (packed with ion-exchange resin) has been developed. Pilot plant trials were conducted at different flow rates such as 200, 300, and 500 g/h, and a downstream processing methodology using an agitated thin film evaporator (ATFE) was employed for the BPA purification. This resulted in high throughput, producing 99.2% isolated BPA yield with 99.5% HPLC purity. Additionally, the robustness and viability of the catalyst were assessed at a flow rate of 200 g/h, producing 22.5 kg of BPA per kg of catalyst, highlighting its cost-effectiveness, stability, and resistance to deactivation, which shows its suitability for industrial-scale applications. The environmental viability of the process was further evaluated by using the E-factor and Process Mass Intensity (PMI) metrics. The estimated E-factor was 0.3118, while the corresponding PMI was 1.3935. These lower values indicate reduced waste generation, improved material efficiency, and enhanced sustainability of the process.
Keywords: bisphenolA; BPA purification; Continuous process; E-factor; ion-exchange resins (IER); PMI; process optimization; reactionkinetics

Efficient Copper-Catalyzed, One-Pot Synthesis of N2-Aryl Phosphoryl 1,2,3-Triazole 1-Oxides - Mujahid, M.; Bhavar, Akshay A.; Vara, Vijay; Gonnade, Rajesh; Muthukrishnan, M. (Asian Journal of Organic Chemistry, 2025)
A simple and facile one-pot process has been developed for the synthesis of N 2-aryl phosphoryl 1,2,3-triazole 1-oxide derivatives. This new approach utilizes simple and commercially available starting materials, operating under mild conditions. The method employs copper-catalyzed multicomponent reaction, involving the combination of arylhydrazines, beta-ketophosphonates, and tert-butyl nitrite. The developed protocol shows excellent functional group tolerance permitting an extensive range of substrate scope up to 92% isolated yield.
Keywords: Copper-catalyzed; Phosphoryl triazoles N-oxides; Phosphorylated compound; Triazole N-oxides

Electrochemical deconstruction of waste polyvinylidene chloride (PVDC) to value-added products in batch and flow - Mishra, Subhadip; Kar, Sourav; Rangappa, Raghavendrakumar; Patil, Prashant; Kadam, Vijay; Chikkali, Samir H.; Samanta, Ramesh C. (Chemistry-A European Journal, 2025)
Chlorinated polymers have made enormous contributions to materials science and are commercially produced on a large scale. These chlorinated polymers could be recycled as chlorine sources to efficiently produce valuable chlorinated compounds owing to their facile release of HCl. Although the thermal stability of PVDC is low compared to PVC, this can be advantageous in terms of easy and fast dehydrochlorination. Herein, we report an efficient electrochemical chlorination using poly(vinylidene chloride) (PVDC) as a chlorine source that works in an undivided cell and applies to a good number of examples. This method works on commodity polymers such as waste PVDC-PVC pharma blister film, PVDC-PO multilayer food packaging, and compression molded sheets of Ixan PVDC (with heat stabilizer) with similar efficiency. Furthermore, this method also provides the dechlorination of PVDC up to 98 %, leading to unsaturated dechlorinated material. Converting PVDC into more stable unsaturated compounds, the release of harmful chlorine-containing gases during incineration can be minimized. Additionally, this method is not only restricted to batch processes but an electroflow process for PVDC dechlorination and electrosynthesis has also been demonstrated.
Keywords: chlorination; Electrochemical recycling; Electroflow-synthesis; Graphitic material; Polyvinylidene chloride

Enhancement of mechanical and rheological properties of PA-12 through silane modification - Jadhav, V. Pravin; Mahajan, Digvijay; Patil, Prashant; Umbarkar, Shubhangi B.; Pol, Harshawardhan (Bulletin of Materials Science, 2025)
This research examines the effects of silane modifications on polyamide 12 (PA-12) to improve its mechanical and thermal properties. The study employs a reactive extrusion technique to integrate various silanes-Dynasylan (R) AMEO, Dynasylan (R) 1189, Dynasylan (R) DAMO and Dynasylan (R) VPS 4721-at different concentrations (0.25, 0.5 and 0.75%). Key findings reveal that silane modifications significantly enhance the tensile strength, impact resistance and viscoelastic behaviour of PA-12, with the Dynasylan (R) DAMO formulation achieving the highest tensile strength of 38.25 MPa vis-& agrave;-vis 8.02 MPa for PA-12. The modifications also resulted in a reduction of crystallinity by over 35%, contributing to improved toughness and impact strength. Rheological assessments indicate that the flow properties of PA-12 are positively altered, enhancing its complex viscosity and storage modulus, which are crucial for applications in automotive and aerospace industries. Thermal analysis through differential scanning calorimetry and thermogravimetric analysis confirms improved thermal stability, particularly in the 0.5% Dynasylan (R) AMEO-modified sample, exhibiting an onset temperature of 421.87 degrees C. The study emphasizes the importance of the silane type and dosage in tailoring PA-12's performance for advanced applications, suggesting future research directions to further refine silane-modification techniques for enhanced polymer performance. This research provides valuable insights into polymer-modification strategies, highlighting the potential for silane treatments to optimize the mechanical, thermal and rheological properties of PA-12 for diverse industrial applications.
Keywords: mechanical properties; Polyamide 12 (PA-12); reactive extrusion; rheological behaviour; silane modification; thermal stability

Enzymatic biodegradation of used engine oil using a novel lipase derived from renewable feedstocks - Tracy, Preetanshika; Dasgupta, Diptarka; Ashok, Patel Pratima; More, Snehal; Sarkar, Bipul; Porwal, Jyoti; Tripathi, Deependra (World Journal of Microbiology & Biotechnology, 2025)
This study introduces an eco-friendly enzymatic approach for biodegrading used engine oil, utilizing a novel lipase from the mesophilic yeast strain Pichia Caribbica. The yeast was cultured in detoxified corncob hydrolysate with used cooking oil as an inducer. OVAT study confirmed that the optimal pH and temperature for lipase production by the strain was 7.0 and 25 degrees Celsius, respectively, with lipase activity of 70 IU/mL. The enzyme effectively degraded similar to 46% of used engine oil over a period of 15 days. Gas Chromatography-Mass Spectrometry (GC-MS) and FT-IR analysis confirmed a significant reduction in hydrocarbon concentrations and the emergence of new functional groups, confirming the enzyme's ability to degrade complex hydrocarbons into less toxic derivatives. These findings highlight the lipase's potential as an effective biocatalyst for eco-friendly bioremediation of oil-contaminated environments, such as soils and aquatic systems, while also emphasizing its role in environmental management through the reuse of waste by-products in enzyme production, thus reducing the environmental impact of improper waste disposal.
Keywords: Biodegradation; Lipase; PC5703; Used cooking oil; Used engine oil

Enzymatic pathway for kupyaphore degradation in mycobacterium tuberculosis: mechanism of metal homeostasis and turnover - Bhosale, Rashmi S.; Chakraborty, Arnab; Wong, Tsung-Yun; Masal, Dattatraya P.; Choudhury, Rahul; Srivastava, Sonali; Reddy, D. Srinivasa; Aldrich, Courtney C.; Kamat, Siddhesh S.; Mohanty, Debasisa; Gokhale, Rajesh S. (ACS Chemical Biology, 2025)
Metallophores are essential for metal homeostasis, regulating availability, and mediating host-pathogen interactions. Kupyaphores are specialized metallophores produced by Mycobacterium tuberculosis (Mtb) that primarily chelate zinc to support bacterial survival. Elevated kupyaphore levels early in infection highlight their importance, while their rapid decline, despite increasing bacterial loads, indicates tightly regulated mechanisms of production, consumption, and degradation. However, the processes driving kupyaphore catabolism and their role in preventing zinc toxicity in Mtb remain unclear. Here, we show that covalent modification of the isonitrile moiety in kupyaphores releases zinc, triggering degradation through a sequential three-step enzymatic pathway encoded by Mtb. Isonitrile hydratase converts isonitrile groups into formamides, which are subsequently processed into amines by N-substituted formamide deformylase and ultimately oxidized to beta-ketoesters by amine oxidases. The biological significance of this pathway is underscored by the upregulation of these genes under metal-depleted and biofilm-forming conditions. Mutant Mtb strains lacking these genes exhibit impaired growth in metal-limiting environments and reduced levels of biofilm formation. Catalytic intermediates detected in Mtb cultures and infected mouse lung tissues confirm the pathway's in vivo activity. Further, genome mining reveals that similar enzymes are conserved across organisms producing isonitrile-containing metabolites, emphasizing the broader importance of this pathway. Understanding these processes could pave the way for novel therapeutic strategies targeting kupyaphore catabolism.

Essentials of Mo+6/Mo+4 and Ce+4/Ce+3 redox couples in auto-regenerated catalyst for dry methane reforming - Panda, Satyajit; Singh, Gaje; Kaishyop, Jyotishman; Gazi, Md Jahiruddin; Mule, Harshada Mahadev; Khan, Tuhin Suvra; Sharma, Ojasvi; Bordoloi, Ankur (Chemical Engineering Journal, 2025)
Biogas is a potential renewable carbon resource, and dry reforming is one of the promising routes to mitigate via generating syngas, used as a building block for the synthesis of chemicals and fuels. Coke deposition and metal sintering of the reported catalyst systems are the major challenges to developing an economically feasible dry reforming process. Molybdenum oxide is a versatile material with properties like oxygen storage, oxygen mobility, and sulphur tolerance. Here, an oxygen storage capacity enhanced catalyst has been designed by applying a mono layer molybdenum oxide on ceria-magnesia-modified alumina support using a unique chemical vapor deposition method. The Ru and Ni used as active components, and Gd as a promoter were dispersed over the modified support via a precipitation-deposition approach. The most efficient composition is found to be 4 % Ni, 0.5 % Gd, and 0.5 % Ru with Mo-promoted modified alumina with excellent stability up to 500 h for dry reforming reaction studies. Two redox cycles (Mo+6 to Mo+4 & Ce+4 to Ce+3) facilitated a significant number of oxygen vacancies, to limit surface carbon accumulation and support high catalytic stability and activity. The possible reaction pathways and stable surface intermediates were identified by using in-situ DRIFT studies, which included metal carbonyls, carboxylate species, and surface hydroxyl groups. Moreover, the DRIFT studies were supported with CH4-TPSR analysis and DFT studies evidence the formation of CHx species and subsequent oxidation. The additional advantage of the usage of molybdenum is the excellent S-tolerance capacity, which is fully scrutinized experimentally as well as theoretically.
Keywords: and Methane reforming; Coke resistant; Oxygen storage; Redox couple cycles; Sulphur tolerance

Evaluating sodium-ion pouch cell battery for renewable energy storage under extreme conditions - Shelke, Mehul; Boyer, Jamee M.; Mirzapure, Vinay; Pol, Vilas G. (Communications Chemistry, 2025)
A sodium-ion battery (SIB) is a sustainable energy storage technology based on abundantly available raw materials. It is a commercially viable option because of the processing similarity with Li-ion battery. Most of the energy storage studies focus on the near room temperature performance of different battery chemistries. Herein, we report the ultralow temperature performance of the SIB pouch cell. The cells fabricated using low-temperature compatible components showed significant specific energy values around 96, 74, and 46 Wh kg-1 at room temperature, -25 degrees C, and -50 degrees C, respectively. We demonstrated the battery performance under laboratory conditions as well as under actual windy and snowy environments. Such an exhibition highlights the use case of the SIB pouch cell as an emergency energy storage device in extreme weather conditions. Moreover, charging of SIB cell at -100 degrees C using polycrystalline Si solar cell is also reported, indicating the possibility of deployment for space expeditions.

Exploring FeSe2 and porous carbon composite as a cost-effective host for Al3+ in aqueous Aluminum ion batteries - Mirzapure, Vinay; Patrike, Apurva; Shelke, V, Manjusha (Electrochimica Acta, 2025)
Aluminum is a high-energy-density material with low cost, making rechargeable aluminum ion batteries (AIBs) a attractive alternative to alkali metal ion batteries. However, the practical development of aqueous AIBs is hindered by limited electrode. Herein, we report FeSe2-decorated porous nitrogen and sulfur-doped carbon spheres (FSPNSCS) as a cathode material for aqueous AIBs, with an emphasis on the reaction kinetics and electrochemical performance. FSPNSCS is synthesized through a hydrothermal approach, confirmed by comprehensive characterizations using X-ray Diffraction for crystalline structure validation and Scanning Electron Microscopy for analyzing composite morphology. Electrochemical properties and kinetics are probed using cyclic voltammetry and galvanostatic charge-discharge tests. Ex-situ XRD reveals a notable peak shift towards higher 2 theta values during discharge, indicating lattice contraction due to Al3+ insertion. Sulfur and nitrogen doping impart elasticity to the lattice structure, enhancing stability during cycling. Ex-situ XPS confirms Al3+ storage and minimal oxide formation, as further supported by microscopic elemental mapping with HRTEM. The FSPNSCS cathode achieves a reversible capacity of 60 mAh g- 1 at a current density of 200 mA g- 1. The system exhibits outstanding cycling stability, retaining over 90 % of its capacity at 500 mA g- 1 over 1000 cycles, highlighting its potential to advance aqueous AIBs for sustainable energy storage.
Keywords: Aqueous aluminum ion battery; cathode material; Electrochemistry; Transition metal selenide

Exploring the structural and photophysical properties of tri-cation mixed halide double perovskites (Cs2AgIn0.85-XCeXBi0.15Cl6) for high-performance phosphor-based WLEDs - Ravi, Nalini; Kanapathi, Prakash; Mohan, Subramaniam; Appadurai, Tamilselvan (Dalton Transactions, 2025)
Owing to their superior optoelectronic properties, lead-free halide double perovskites (HDPs) have been extensively studied for a wide range of optoelectronic applications, especially for fabricating white light-emitting diodes (WLEDs). Considering white light emission, the HDP structure's dual octahedral configuration facilitates greater lattice distortion, thereby fostering strong electron-phonon coupling-derived self-trapped exciton (STE) emission upon photoexcitation. Herein, we propose facile fabrication of a highly feasible phosphor-converted white light LED and an intensive analysis of the structural, compositional and photophysical properties of a tri-cation mixed halide double perovskite. We chose Cs2AgIn0.85Bi0.15Cl6 as a potential candidate for electroluminescent-based white light LED devices as its composition exhibits high stability, direct-allowed transition, and a notable photoluminescence quantum yield. However, we incorporated a lanthanide ion (Ce3+) into this cubic HDP structure via tri-cation mixing at the B `' site (Cs2AgIn0.85-XCeXBi0.15Cl6) to internally disturb structural periodicity and further enhance STE emission. Initially, powder XRD revealed the lattice expansion induced by Ce3+ incorporation, while XPS and TEM verified the substitution of Ce3+ at the In3+ site. Meanwhile, compositional and optical studies established the role of Ce3+ in retaining the direct allowed transition by effectively replacing the In3+ site. Urbach energy (EU), a measure of energetic disorderness at band edges, was found to be significantly reduced, showing a value of 135 meV for the Ce-5% sample. Most significantly, PL emission studies revealed an appreciable enhancement in the PL intensity with a prolonged STE lifetime of 670 ns for Cs2AgIn0.80Ce0.05Bi0.15Cl6, indicating improved radiative recombination. Besides, excitation-dependent Pl and PLE studies revealed that the emission solely came from the STE states. Elaboratively, vibrational studies elucidated that the Ce-5% sample exhibited a restabilized elpasolite structure and enhanced lattice phonons, which ultimately helped in boosting STE emission, as proven by the Huang-Rhys factor (S = 13). Finally, an efficient and durable phosphor-converted WLED was fabricated, and its performance was assessed, revealing CIE coordinates of (0.35,0.32), a CCT of 4368 K, and an extremely high CRI (Ra) of 92. Thus, our work provides an exclusive strategy to enhance the STE emission for potential application in electroluminescent-based WLED devices.

Fabrication of a 3D iron-modified NiCo2S4 structure on nickel foam as a bifunctional electrocatalyst for overall water splitting - Singla, Gourav; Mahajan, Mani; Bhange, Siddheshwar N.; Kashyap, Varchaswal (New Journal of Chemistry, 2025)
The development of highly efficient bifunctional electrocatalysts that operate effectively in strong electrolytes, with low overpotentials at defined current densities and excellent durability, has become a central focus in research on overall water splitting. In this study, a three-dimensional (3D) sheet-wrapped wire electrocatalyst, composed of Fe-doped NiCo2S4 on nickel foam (NF), was fabricated. This material demonstrated excellent durability for both the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in an alkaline medium. The uniform distribution of Ni, Co, Fe, and S elements significantly enhanced the electro-catalytic performance. The incorporation of Fe improved activity, with the Fe2.5%-NiCo2S4/NF electrocatalyst achieving overpotentials of 310 mV and 260 mV for the HER and OER, respectively, at a current density of 100 mA cm-2. These results were superior to those of both bare nickel foam and NiCo2S4/NF. The 3D configuration facilitated efficient ion transport and contributed to the remarkable catalytic performance. As a water-splitting electrolyzer in an alkaline electrolyte of 1.0 M KOH, the system delivered a current density of 20 mA cm-2 at a cell voltage of 1.66 V, highlighting the effectiveness of this design strategy.

Facile and eco-friendly synthesis of Mn2O3 nanoparticles via microwave-assisted glycerol-thermal method - Yadav, Akash; Jha, Ratnesh; Bhatkar, Akash; Gehlot, Bhavika; Kamble, Aditi; Manikandan, Marimuthu; Bhosale, Hritvik; Vaishnav, Vishal; Rathod, Rutik; Umbarkar, Shubhangi; Raja, Thirumalaiswamy; Bhatte, Kushal D. (Journal of Chemical Sciences, 2025)
Microwave-assisted efficient synthesis of nanosized manganese oxide (Mn2O3) is reported using glycerol and manganese acetate. Glycerol in this reported methodology acts as an efficient solvent for this nanomaterial synthesis under microwave radiation. This reported method enables the synthesis of nanosized Mn2O3 without further use of additives, stabilizers, and bases other than glycerol and manganese precursor. Glycerol is a renewable biomaterial derived nonvolatile and nontoxic, safe solvent. It has a high boiling point and dielectric constant, which makes it an ideal solvent for microwave synthesis. The synthesized nanosized Mn2O3 was analyzed by X-ray diffraction (XRD), high-resolution transmission electron microscopy (HRTEM), X-ray photoelectron spectroscopy (XPS), and Raman spectroscopy. We examined the catalytic properties of as-synthesized Mn2O3 for cinnamyl alcohol oxidation to cinnamaldehyde. In this oxidation activity experiment, nanosized Mn2O3 exhibits good conversion and selectivity towards the desired product. We also made an attempt to understand the probable mechanism of nanomaterial formation and found some conclusive evidence to support it. This research methodology is facile, energy efficient, and involves minimum chemicals for synthesis. It makes this reported methodology not only economically attractive but also environmentally friendly, which aligns well with green chemistry principles.
Keywords: Glycerol; green chemistry; Nanosized Mn2O3; nanostructured catalysis

Feasibility study of reactive chromatography for the synthesis of 2-ethoxyethyl acetate using the amberlyst-15 catalyst - Gore, Jayram I.; Nadeem, Mohd; Mahajani, Sanjay M.; Mali, Nilesh A. (Industrial & Engineering Chemistry Research, 2025)
Reactive chromatography is a promising process intensification technology that combines reaction and separation in a single piece of equipment. In this study, the reaction kinetics and adsorption behavior of esterification of 2-ethoxyethanol (EC) with acetic acid (AcOH) using Amberlyst-15 as a catalyst are studied using batch reactions and reactive chromatography. Batch reactions are performed to study the kinetic behavior, and an appropriate kinetic model is proposed. To evaluate adsorption parameters, nonreactive separation experiments are performed in a fixed bed chromatographic reactor (FBCR), and results are compared with model predictions. Further, the MATLAB simulations are performed for reactive separation using kinetics and adsorption data, and results are validated by the experiments. Experimentally obtained breakthrough profiles of FBCR for reaction and desorption reveal the applicability of reactive chromatography for the synthesis of ethyl cellosolve.

Fermi-level equilibrium-driven trap filling in multibandgap PbS quantum dot solids enabling record voltage generation and improved carrier transport in high-performance solar cells - Dambhare, Neha V.; Biswas, Arindam; Sharma, Anjali; Shinde, Dipak Dattatray; Mitra, Anurag; Girade, Vrushali S.; Rath, Arup Kumar (ACS Energy Letters, 2025)
To leverage the unique optical properties of quantum dots (QDs) in solar cells, it is crucial to address electronic traps from unsaturated surface states of high surface area QDs. Despite advancements in surface passivation, even the best-coupled QD solids exhibit significant sub-bandgap trap states. This study introduces engineered multibandgap PbS QD solids that achieve passivation of deep traps below the conduction band through electron migration from dopant QDs. Our findings indicate that electron flow, driven by Fermi energy balancing in blend films, fills deep trap states, reducing trap density by half and shifting trap energy positions closer to the conduction band. During electrical transport, trap filling minimizes trapping and detrapping events, enhancing overall carrier mobility, despite higher-bandgap dopant QDs not contributing to carrier transport due to their unfavorable energy positions. Improved trap passivation in coupled QD solids leads to a record V oc of 725 +/- 10 meV for the 1.33 eV excitonic peak of QDs and a power conversion efficiency exceeding 14% in solar cells.

Genome mining of carbohydrate-active enzymes (CAZyme) and poly-γ-glutamic acid (γ-PGA) synthesis by Bacillus velezensis (WA11) directly from lignocellulosic biomass-based substrate - Yadav, Rakeshkumar; Awathare, Pranay; Shitut, Pushkar; Mahajan, Vaishnavi; Nair, Pranav; Dharne, Mahesh (Biocatalysis and Agricultural Biotechnology, 2025)
<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">Poly-γ-glutamic acid (γ-PGA/PGA), a non-toxic and biodegradable polymer with additional diverse properties such as higher heat resistance and water retention, is widely implicated in myriad applications, including agricultural and food processing, medical treatments, and cosmetics. The industrial bio-based production of γ-PGA is primarily hindered by the potential of microbial strains and substrate costs, which are attributed primarily to the carbon sources. The present study is a proof-of-concept study, wherein a bacterial isolate, <em style="box-sizing: border-box; margin: 0px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">Bacillus velezensis<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> WA11 strain, was employed for the production of γ-PGA from sugarcane bagasse (lignocellulosic biomass) without any pretreatment or pre-processing. The CAZyme annotation identified several enzyme families involved in metabolizing complex polysaccharides, including cellulose, xylan, and lignin. We obtained 104.3 g/L γ-PGA production with a productivity of 1.09 g/L/h in the optimized synthetic medium containing maltose as a carbon source, 2.9-fold higher than the earlier study using maltose as a carbon source. Further, substituting maltose with untreated sugarcane bagasse resulted in 12 g/L of γ-PGA, higher than most of the reported studies utilizing pretreated lignocellulosic biomass (LCB) lysates for producing γ-PGA. The present study demonstrates the production of γ-PGA using lignocellulosic biomass without pretreatment, providing a chemical-free, sustainable avenue for directly utilizing untreated lignocellulosic biomass (LCB) to produce expensive polymers by employing potential bacterial strains.

Genome mining, probiotic characteristics, and in-silico safety assessment of Limosilactobacillus fermentum AV7 isolated from Avocado fruit pulp - Mahajan, Vaishnavi; Samson, Rachel; Dharne, Mahesh (LWT-Food Science and Technology, 2025)
Limosilactobacillus fermentum holds substantial promise for probiotic applications in human health and various industries. Herein, we present the first report of L. fermentum AV7 isolated from the avocado pulp and assessed for its probiotic potentials and safety through probiogenomic analyses and In-vitro probiotic assays. The genomic insights revealed genes associated with acid and bile tolerance and antimicrobial peptide production, highlighting the probiotic potential of the strain AV7. Notably, the in-silico safety analysis showed that the genome of L.fermentum AV7 is devoid of plasmid and lacks any putative antibiotic resistance or pathogenic traits, ensuring its safety for human consumption. Beyond the genomic and in-silico analysis, we also aimed to evaluate the probiotic potentials of AV7 strain using in- vitro tests for acid, gastric juice, intestinal fluid and bile tolerance, resilience to osmotic stress, followed by auto-aggregation and co-aggregation assays with Escherichia coli ATCC 8739. The data obtained through in-vitro studies confirmed the efficacy of L.fermentum AV7 as a probiotic strain, and positions it as a potent probiotic candidate, expanding the scope of probiotic research. Our study investigates avocados, a nutrient-dense fruit, as a novel source of beneficial lactic acid bacteria, thereby attracting innovative dietary and therapeutic applications. By introducing L .fermentum AV7 into the probiotic landscape, we pave the way for new health benefits from this beloved fruit. The research not only adds a new dimension to avocado utilization but also contributes to the relatively unexplored field of isolating beneficial bacteria from avocados, promising exciting advancements in human health.

Gram-scale synthesis of (±)-tylophorine - Masal, Dattatraya P.; Reddy, D. Srinivasa (Synlett, 2025)
We report a practical scalable synthesis of the natural product (+/-)-tylophorine by using an operationally simple protecting-group-free route from readily accessible starting materials. Synthesis of a cyclic N-acetyl diester compound through cyclization, followed by two key steps (decarboxylation and a Clemmensen reduction), provides access to the target molecule.
Keywords: alkaloids; Clemmensen reduction; decarboxylation; gram-scale synthesis; tylophorine

Graphene oxide-cyclopentylamine (GO-d-CP) liquid crystals as a novel alignment medium for anisotropic nmr with analyte recovery - Jatheendranath, Sandesh Chickmagalur; Das, Akhi; Deshpande, Sudhindra H.; Nath, Nilamoni; Maier, Walter; Streitferdt, Verena; Marelli, Udaya Kiran (Chemistry—Methods, 2025)
In this study, we present graphene oxide derivatized with cyclopentylamine (GO-d-CP) as a DMSO-compatible liquid crystal alignment medium that is free from any background NMR signal for application in anisotropic NMR. This novel alignment medium facilitates optimal isotropic and anisotropic conditions within a single sample preparation, controlled by sonication, thereby enabling the measurement of anisotropic NMR parameters- residual dipolar couplings (RDC) and residual chemical shift anisotropy (RCSA). GO-d-CP offers several advantages, including ease of synthesis, isolation of solid GO-d-CP as a stable non-hygroscopic material, and maintenance of the anisotropic state stability >30 days, allowing for prolonged and repetitive experiments. Notably, post the analysis it allows for easy recovery of valuable analytes as well as GO-d-CP for reuse, enabling the routine application of anisotropic NMR in structural analysis of small molecules. We demonstrate its efficacy by analyzing the relative stereochemistry of four compounds - estrone, santonin, griseofulvin, and cinmethylin - using anisotropic NMR data.

Green synthesis and characterization of gold nanoparticles using pomegranate peel extract for inhibition of calcium oxalate crystals and uropathogenic bacteria - Mundhewadikar, Dhananjay M.; Bhalerao, Minal R.; Vairale, Shiva; Sabir, Safiya; Mote, Chandrashekhar; Chowdhury, Chiranjit; Agawane, Sachin B. (BioNanoScience, 2025)
This study explores the therapeutic potential of pomegranate peel extract (PPE) and its gold nanoparticle conjugate (PPE-AuNP) in the prevention and treatment of urolithiasis. Pomegranate peels collected from four agro-climatic zones of India exhibited consistent methanolic extract yields (10–17%) and total phenolic content, with the highest levels observed in the West zone. Green synthesis of PPE-AuNPs was confirmed through UV–Vis spectroscopy (λmax = 522 nm), DLS (38.2 ± 2.1 nm), zeta potential (-33.66 ± 2.97 mV), and TEM imaging, which showed uniform spherical nanoparticles. Characterization confirmed that PPE-AuNPs were crystalline and phytochemically capped. FTIR shifts in O–H, C = O, and C–O bands, along with a ~ 500 cm-1 Au–O/N vibration, confirmed phytochemical-mediated reduction and stabilization. XRD revealed an FCC structure with a dominant (111) plane, indicating high crystallinity. The synthesized nanoparticles demonstrated antioxidant activity with an IC50 of 21.53 µg/mL, superior to PPE and AuNP alone. In vitro calcium oxalate crystallization assays revealed significant crystal inhibition by PPE-AuNPs, confirmed via E-SEM, EDAX, and XRD analyses. Antibacterial studies against E. coli, K. pneumoniae, S. aureus, and uropathogenic E. coli showed MIC values of 31.25–62.5 µg/mL for PPE and PPE-AuNPs, with negligible activity from AuNP alone. In vivo studies in ethylene glycol-induced urolithiatic rats revealed significant improvement in urinary parameters, renal biochemistry (creatinine, urea, SGPT, SGOT), hematological markers, and histopathology, especially in the PPE-AuNP-treated group. PPE-AuNP treatment normalized urinary appearance, reduced serum creatinine and blood urea nitrogen (BUN), and restored renal architecture with minimal degeneration. The enhanced therapeutic effects of PPE-AuNPs are attributed to their bioactive phenolic surface ligands and colloidal stability. Overall, this study demonstrates the synergistic efficacy of PPE-AuNPs as a potent, green nanotherapeutic agent for urolithiasis, offering antioxidant, antibacterial, and nephroprotective effects with promising translational relevance.

Heteropolyacid-assisted efficient one-pot synthesis of ethyl levulinate from biorenewable feedstocks - Jagannivasan, Gopika; Haridas, Suja; Marimuthu, Banu; Mukundan, Swathi (Energy & Fuels, 2025)
Amid rising environmental concerns over fossil fuel dependence, biomass-derived alkyl levulinates, particularly ethyl levulinate (EL), have gained prominence due to their versatility in applications ranging from biofuels to lubricants and green solvents. This study presents an efficient, one-pot catalytic conversion of various carbohydrates (glucose, fructose, and sucrose) into EL using a tailored Keggin-type heteropolyacid catalyst with a vanadium-to-tungsten atom ratio of 1:11. Vanadium substitution imparts higher acidity and redox properties to the catalyst, which is reflected in the catalytic performance. The catalyst demonstrated outstanding performance, achieving high EL yields of 98 +/- 1% from sucrose, 93 +/- 2% from fructose, and 82 +/- 2% from glucose under batch processing conditions (180 degrees C, absolute ethanol solvent, 27 wt % catalyst, 2 h). The high yield of EL may be assigned to the presence of both Br & oslash;nsted and Lewis acid sites, which promotes key reactions like isomerization and ethanolysis. Moreover, a significant EL yield of 85 +/- 2% was obtained from cellulose feedstock, which showcases the efficiency of this catalyst. The use of absolute ethanol as solvent enhanced esterification prospects, preventing hydrolysis and promoting higher EL yields, while the presence of water as cosolvent favored the formation of levulinic acid. These findings demonstrate the potential of vanadium-substituted heteropolyacid catalysts for efficient biomass valorization, offering a sustainable pathway for the large-scale production of EL from renewable feedstocks.

High performance and enhanced stability of Mn-Co3V2O8 coral-like structure for supercapacitor applications - Venkatesan, Sethuraman; Rajkumar, Palanisamy; Radhika, Govindaraju; Iyer, Maalavika S.; Manigandan, Ramadoss; Rajaiah, Dhilip Kumar; Radhakrishnan, S.; Raman, Sasikumar; Marimuthu, Senthilkumaran; Kim, Jinho (ACS Applied Energy Materials, 2025)
This study explores Mn-doped Co3V2O8 as a promising electrode material for high-performance supercapacitors. Mn doping significantly enhances the electrochemical properties of Co3V2O8, resulting in improved specific capacitance and cycling stability. Structural characterization reveals a coral-like morphology that increases the active sites and facilitates efficient charge transport and ion diffusion. Electrochemical tests show an impressive specific capacitance of 2352 F g(-1) in 2 M KOH at 1 A g(-1). For the assembled MCV5//AC asymmetric supercapacitor device, it has a high capacitance retention of 87.6% and a high Coulombic efficiency of 96% over 5000 cycles. The developed asymmetric MCV5/AC supercapacitor device achieved an energy density of 45 Wh kg(-1) and a power density of 750 W kg(-1). These findings establish Mn-doped Co3V2O8 as a durable and efficient electrode material, offering valuable insights into the relationship between the morphology and electrochemical performance. This work provides a foundation for the development of advanced materials for sustainable energy storage applications
Keywords: Co3V2O8; Electrode material; Energy storage; stability; supercapacitor

Highly efficient, co-solvent assisted glycolytic depolymerization of waste polyethylene terephthalate (PET) into Bis(2-hydroxyethyl) terephthalate (BHET) monomer - Markandeya, Nishant; Solanki, Bhanupratap Singh; Ramalingam, Karthick; Kamble, Sanjay (Industrial & Engineering Chemistry Research, 2025)
Recently, growing use of plastics has led to the accumulation of waste that must be dealt with paramount priority. Among all plastic wastes, polyethylene terephthalate (PET) is the most widely used thermoplastic polyester globally because of its extensive applications in packaging, automotive manufacturing, and textile markets. Thus, there is a need to develop a sustainable and viable PET recycling process. This study presents an efficient solvothermal process for the depolymerization of PET into bis(2-hydroxyethyl) terephthalate (BHET) using co-solvent assisted glycolysis. The process uses N-methylimidazole (NMI) as a cosolvent with ethylene glycol (EG), achieving complete PET conversion and 92% BHET yield under optimized reaction conditions (180 degrees C, 45 min, PET:EG:NMI ratio of 1:7:8) without using a catalyst. The effectiveness of the cosolvent system was attributed to its polarity and H-bonding capabilities, which enhanced polymer swelling and facilitated the depolymerization. SEM analysis revealed pore formation in the NMI-treated PET, whereas FTIR studies confirmed the progressive formation of ester groups during depolymerization of PET. Kinetics studies based on different models indicated that, at higher temperatures, the surface reaction and homogeneous model proved to be rate-controlling due to the elimination of mass transfer limitations. A preliminary technoeconomic analysis and recyclability experiments further supported the scalability potential of the present study.

High-performance polysulfide-trapping lithium sulfur battery cathode: cubic Co3O4 catalyst within a nitrogen-doped entangled graphene framework - Manna, Narugopal; Soni, Roby; Young, R. S.; Jervis, Rhodri; Miller, Thomas S. (ChemElectroChem, 2025)
The cycling performance of lithium-sulfur (Li-S) batteries is hampered by polysulfide dissolution which impacts the overall performance of Li-S batteries. Here we report the synthesis and characterization of polysulfide trapping cathode material for Li-S batteries based on Co3O4 nanocubes supported within a nitrogen-doped entangled graphene (Co3O4/NEGF). The highly porous conductive graphene network is shown to facilitate fast electron transport and ion diffusion while the nitrogen dopants and polar Co3O4 offer both abundant active sites for polysulfide conversion while promoting intermediate polysulfide binding. The porous structure allows for high sulfur loading of 76.4 wt % (S@Co3O4/NEGF), while efficiently accommodating volumetric expansion during charge-discharge. The Co3O4/NEGF cathode composite exhibited a high specific capacity of 1143 mAh g-1 at a current density of C/20 and maintained a 79 % reversible capacity after 200 cycles at C/5.

Hydrodeoxygenation of guaiacol to cyclohexanol using noble metal-supported Ni-based perovskite-derived catalysts - Marimuthu, Prabu; Raja, Thirumalaiswamy; Vinu, Ravikrishnan (ChemCatChem, 2025)
This study focuses on the role of noble metal-doped Ni-based perovskites, specifically LaNiO3 and NiTiO3 catalysts in the hydrodeoxygenation (HDO) of guaiacol. The findings demonstrate that reduced Ru-LaNiO3 catalyst achieved superior performance with 100% guaiacol conversion and a 75% selectivity toward cyclohexanol, compared to reduced Ru-NiTiO3, which achieved only 43% conversion and 25% cyclohexanol selectivity under identical conditions (240 degrees C, 30 bar H2, and 4 h). High-resolution transmission electron microscopic (HR-TEM) analysis reveals that LaNiO3-supported catalysts exhibit better metal dispersion and smaller nickel nanoparticle sizes compared to NiTiO3-supported counterparts. X-ray photoelectron spectroscopy (XPS) analysis shows that the reduction of nickel and noble metals is more facile on LaNiO3. Additionally, the O 1s XPS profile for reduced Ru-LaNiO3 indicates a higher proportion of lattice oxygen (OLat similar to 79%) and a lower proportion of oxygen vacancies (OVac similar to 21%) compared to other catalyst systems. The optimized OLat/OVac ratio is shown to be critical for the effective HDO of guaiacol. In situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) demonstrates a high HDO reaction rate using reduced Ru-LaNiO3 than reduced Ru-NiTiO3, with cyclohexanol formation attributed to the keto-enol tautomerization pathway. Overall, this study underscores the critical roles of oxygen vacancies, metal dispersion, and metal-metal oxide interactions in the HDO of guaiacol.
Keywords: Cyclohexanol; Guaiacol; Hydrodeoxygenation; In-situ DRIFT; Ni-based perovskites

Identification of genetic variations linked to buparvaquone resistance in Theileria annulata infecting dairy cattle in India - Musale, Pankaj; Khilari, Ajinkya; Gade, Rohini; Dhanikachalam, Velu; Jadhav, Santoshkumar; Bajpai, Manali; Turakani, Bhagya; Joshi, Akshay; Prajapati, Amar; Srivastava, Anand; Swaminathan, Marimuthu; Joshi, Sachin; et al. (Plos One, 2025)
Buparvaquone (BPQ) is used for the treatment of bovine theileriosis, a tickborne disease caused by parasites of the Theileria genus. Studies on T. annulata have linked the mechanism of BPQ resistance predominantly to genetic variations in the parasite cytochrome b (cytb) gene. In addition, cryptic mechanisms of resistance involving the parasite peptidyl-prolyl isomerase (pin1) and dihydroorotate dehydrogenase (dhodh) genes require assessment. In India, where bovine theileriosis is endemic, and BPQ is widely used for treatment, it is necessary to establish the prevalence of genetic variations linked to BPQ resistance. In this study, multiplexed PCR amplification and nanopore sequencing method was used for genotyping the complete gene loci of the three target genes. Analysis of 454 T. annulata field samples collected from seven different states of India revealed the presence of previously reported BPQ resistance associated variations S129G, A146T and P253S in cytb gene and A53P in pin1 gene. The A146T and I203V variations in cytb were found to be prevalent and mostly co-occurring, and their role in BPQ resistance needs further evaluation. This study has revealed the presence of previously reported BPQ resistance-linked mutations in cytb and pin1 genes in T. annulata infecting dairy cattle in India and establishes an Oxford nanopore sequencing method suitable for large-scale surveillance of genetic variation in Theileria parasites from field samples.

Immobilization of aldehyde reductase for the production of bioplastic precursors from agricultural fatty acids - Mohne, Devesh; Reddy, Yeddula Nikhileshwar; Rawat, Kshitij; Patil, Mahesh D.; Bhaumik, Jayeeta (RSC Sustainability, 2025)
<div class="abstract author" id="aep-abstract-id6" style="box-sizing: border-box; margin: 0px 0px 8px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> Herein, we report the biosynthesis of bioplastic precursors thourgh the immobilization of aldehyde reductase (AHR) onto a metal organic framework (UIO-66-NH2). Kinetic analysis demonstrated that the immobilized AHR maintained significant catalytic activity and exhibited improved operational stability, as well as higher reusability, compared with the free AHR. Furthermore, the synthetic applicability of the immobilized AHR was evaluated in tandem with that of transaminase derived from S. pomeroyi (spTA), where 8, 10, and 12 carbon chain ω-amino fatty acids (ω-AFAs) were biosynthesized from the corresponding hydroxy fatty acids (ω-HFAs) with ∼90% conversions. <div class="abstract graphical" id="aep-abstract-id8" style="box-sizing: border-box; margin: 0px 0px 8px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> Herein, we report the biosynthesis of bioplastic precursors via the immobilization of aldehyde reductase (AHR) onto a metal organic framework (UIO-66-NH2).

Impact of gravitational forces on Red Blood Cell dynamics in biofluid suspension - Murali, Anirudh; Sarkar, Ram Rup (Life Sciences in Space Research, 2025)
The growing interest in space exploration and human spaceflight has highlighted the critical challenges posed by microgravity on human physiology. Among these, a significant issue is space anemia, which adversely affects Red Blood Cells (RBC) and alters its behavior. RBC depends on biofluids, for their systemic transport, a process that experiences disruption in the microgravity environment. This study aims to quantitatively address the puzzle of how red blood cells are influenced by gravity when they are suspended in bio-fluid. Dissipative Particle Dynamics (DPD) approach was used to model blood and the cell by applying gravity as an external force along the vertical axis and varied from 0g to 2g during parameter sweeps. Key metrics, including Elongation and Deformation indices, pitch angle, and normalized center of mass, were utilized to assess cellular behavior. Results revealed that gravity induces shape changes and spatial alignment in red blood cells. The Elongation Index and the normalized center of mass declined linearly with the applied gravity. Correlation analysis showed a strong correlation between applied gravity and the aforementioned variables. Additionally, forces acting on the cell, such as drag, shear stress, and solid forces, diminished as gravitational force increased. Further analysis indicates that increasing gravity affected the cell's velocity, resulting in prolonged proximity to vessel walls and intensified viscous interactions with surrounding fluid particles, thereby triggering morphological changes. This study provides crucial insights into the biophysical effects of gravity on the red blood cell and presents a significant step toward understanding cellular dynamics under altered gravitational conditions.
Keywords: Altered gravity; Computational modeling; Dissipative Particle dynamics; Fluid flow; Red Blood Cell

Influence of ionic radius on structural, optical and multiferroic properties of RMnO3 [R= Y, Er, Yb] hexamanganites - Inchara, D. R.; Singh, Kirandeep; Sangole, Mayur; Murari, M. S.; Daivajna, Mamatha D. (Physica B-Condensed Matter, 2025)
The crystalline samples of YMnO3, ErMnO3, and YbMnO3 were synthesized by a conventional solid-state reaction technique. The single-phase hexagonal structure with the P63cm space group was verified by X-ray diffraction (XRD) study. Morphological studies show that the grains are uniform and closely packed, and that the grain size increases as the ionic radii of the rare-earth ions decrease of rare earth ions and the samples are in the stoichiometry. From the Diffused Reflectance Spectroscopy study, narrow optical band gap is observed for all the samples. Magnetic phase transitions, corresponding to the antiferromagnetic ordering, were detected for all samples. The Neel temperature was found to increase with the decrease of the ionic radii of A site element in RMnO3 (Y, Er, and Yb) samples. Ferroelectric hysteresis loops at room temperature as a function of applied electric fields reveal the leaky behaviour. The dielectric constant and dielectric loss tangent variation across different frequencies are also explored for these samples. A summary and discussion of the structural, optical, magnetic and ferroelectric properties, underlying physical mechanisms, the role of the rare earth ions, and the complex interactions in hexagonal manganites, are presented in this paper. This work emphasizes how systematic variation of A-site ionic radii influences the multiferroic properties of RMnO3, gaining thorough insights into structure-property relationships that are essential to design multifunctional materials.
Keywords: Antiferromagnetic; ferroelectric; Multiferroics; Perovskites; Photovoltaic; Recombination centers

Influence of physicochemical properties of seed on template-free ferrierite synthesis and its application in oleic acid isomerization - Patil, Shrinidhi D.; Mohanty, Ananya; Kudalkar, Mahadev; Niphadkar, Prashant S.; Bhatte, Kushal D.; Bokade, Vijay V. (Journal of Chemical Sciences, 2025)
We have reported an effective, seed-assisted organic structure directing agent (OSDA) free synthesis of ferrierite (FER) zeolites. In the current study, we have observed effects of physicochemical properties of two different seeds over synthesis of FER zeolites. The physicochemical properties of seeds, such as particle size and phase purity impart significantly over crystallization time and overall synthesis duration, costs of process and crystalline nature of FER zeolites. It is noteworthy that particle size of seed mainly affects the kinetics of crystallization for concerned FER zeolites. The synthesized zeolites were well characterized by XRD, FESEM, TEM, Raman spectroscopy, 27Al and 29Si MAS NMR, EDAX and BET surface area analyser to get more insights. We also evaluated, the catalytic activity of synthesized FER zeolites in oleic acid isomerization study to derive branched-chain fatty acids formation and attempted their structure and catalytic activity relationship with respect to purity of phases in seed.
Keywords: crystallization kinetics; Ferrierite seed; oleic acid isomerization; OSDA-free synthesis

Insights into electrolyte-solvent interactions and SEI formation for sustainable sodium-ion battery operation at low temperatures - Kim, Soohwan; Mirzapure, Vinay; Atwi, Rasha; Koppisetti, Heramba V. S. R. M.; Wasnik, Kundan; Rajput, Nav Nidhi; Shelke, Manjusha; Pol, Vilas G. (Small Methods, 2025)
Sodium-ion batteries (SIBs) show promise as an alternative to lithium-ion batteries. However, they face performance challenges at ultra-low temperatures (<-40 degrees C) due to slow Na+ transfer kinetics with conventional electrolytes. This limitation restricts their use in extreme environments such as polar regions and outer space. The presented systematic study addresses this challenge by modulating and tailoring the electrolyte composition for SIBs, enabling ultra-low temperature operation down to -110 degrees C for the first time. The comprehensive molecular dynamic and density functional theory calculations combined with experimental Raman spectroscopy and nuclear magnetic resonance studies of advanced electrolytes provided a deeper mechanistic understanding of the solvation structures and their impact on electrochemical performance. By varying the solvent composition with a combination of tetrahydrofuran and 2-Methyltetrahydrofuran solvents and sodium hexafluorophosphate (NaPF6) salt, the freezing point, solubility, and Na+ solvation structure of the electrolyte is modulated and studied in detail. The extensive anion engagement in the optimized mix solvent electrolyte facilitated the formation of a stable and inorganic-rich solid electrolyte interphase layer, ensuring low overpotentials and uniform Na+ deposition, yielding superior cycling stability. As a result, the developed electrolyte enables SIBs to achieve reversible capacities of 88 mAh g(-1) at -60 degrees C and 50 mAh g(-1) at -100 degrees C. These insights may contribute to developing improved energy storage devices suitable for challenging environmental conditions.
Keywords: contact-ion pair; solid electrolyte interphase (SEI); solvation; ultra-low temperature; XPS-depth Profiling

Insights into the Chemical Durability and Structure of ZnO-Incorporated Sodium Borosilicate Glasses from Solid-State NMR - Illath, Kavya; Ananthanarayanan, Arvind; Banerjee, D.; Mishra, R. K.; Kumar, Ravi; Bhattacharya, D.; Kumar, Sanjay; Manohar, S.; Ajithkumar, T. G. (Journal of Physical Chemistry B, 2025)
ZnO-incorporated NBS glasses have been studied for their application as a matrix for nuclear waste immobilization. However, structural factors affecting chemical durability have not been established. In this study, the structural changes in NBSZn glasses across various Na2O/(B2O3 + ZnO) ratios are explored using multinuclear MAS, MQMAS NMR, and EXAFS techniques. The Na MAS and MQMAS studies reveal remarkable changes in the Na environment after ZnO incorporation, which leads to an increase in chemical durability. Based on the results from NMR and EXAFS, we rationalized the structure of this glass in terms of the modified random network (MRN) model. The glass network comprises a highly polymerized region and alkali percolation channels bordered by nonbridging oxygens from the depolymerized regions. The constriction of these percolation channels increases the chemical durability of the glass. Our findings will help in the advancement of Zn-containing NBS glasses as a promising matrix for nuclear waste immobilization.

Integrated flue gas CO2 capture and conversion to formate: a sustainable approach - Kumar, Rohit; Majumder, Supriyo; Singh, Chadrodai Pratap; Samanta, Chanchal; Newalkar, Bharat L.; Krishnamurty, Sailaja; Das, Raj Kumar (ChemSusChem, 2025)
Industrial CO2 emissions, characterized by dilute streams and impurity complexity, demand energy-efficient mitigation strategies beyond conventional capture technologies. Here, an integrated CO2 capture and conversion (ICCC) system is reported employing a heterogenized iridium catalyst-hydroxyquinoline-ligated Cp*Ir-Cl immobilized on amine-functionalized silica-that directly converts CO2 from synthetic flue gas containing SOx, NOx, and O2 to formate with 100% selectivity. The catalyst delivers remarkable activity, achieving turnover numbers up to 10,286 within 16 h. Density functional theory reveals that its square pyramidal geometry, induced by the hydroxyquinoline ligand, enhances Ir-N(ring) bond strength and electronic delocalization, thereby improving hydration energy, structural robustness, and catalytic efficiency. Importantly, the catalyst system demonstrates excellent durability, maintaining full activity over five regeneration cycles. Hydrogenation in a 1 M DABCO medium, followed by thermal decomposition of the amine-formate adduct at 150 degrees C, enables efficient lean amine regeneration, allowing subsequent flue gas capture and formate production without performance loss. This closed-loop strategy delivers a sustainable, contaminant-tolerant, and recyclable CO2-to-formate platform with strong promise for scalable industrial deployment.
Keywords: CO2 capture; flue gases; integrated capture and conversions; net zero future; Recycle

Integrating thermal actuation and acidochromism in schiff base molecular crystals - Nag, Sayak; Bhowmik, Aritra; Mishra, Manish Kumar; Ghosh, Soumyajit (Crystal Growth & Design, 2025)
Crystalline materials capable of responding to multiple external stimuli have garnered considerable attention in recent years due to their promising potential for various applications in smart materials, sensing, and actuation. In this paper, we report the synthesis and characterization of two developed linker-based Schiff base molecular crystals, designated as 1 and 2, both of which exhibit two distinct reversible stimuli-responsive behaviors: (i) a thermal expansion-contraction response during repeated heating and cooling cycles and (ii) a reversible acidochromic color change upon sequential exposure to acidic and basic vapors. Importantly, these two reversible responses are governed by entirely distinct underlying processes. The thermal expansion-contraction behavior is driven by a martensitic phase transition, from a low-temperature phase to a high-temperature phase, which involves rapid and reversible lattice displacive rearrangements. In contrast, the acidochromic color change arises from a disruption in the electronic conjugation within the molecular framework, where the system undergoes a transformation from an A-pi-D-pi-A (acceptor-pi-donor-pi-acceptor) configuration to an A-pi-A-pi-A (acceptor-pi-acceptor-pi-acceptor) configuration upon protonation, manifested by a distinct shift in optical absorption properties. The unique combination of these two reversible phenomena-thermal expansion-contraction and acidochromic responses-within a single material system offers significant potential for advanced applications, particularly in the development of acid-sensitive sensors and thermally responsive microactuators.

Interplay between genotoxic stress and STING activation in cellular senescence and inflammatory responses - Dash, Anshurekha; Kulkarni, Akshay S.; Irshad, Faisal; Masal, Dattatraya P.; Manhas, Diksha; Nandi, Utpal; Reddy, D. Srinivasa; Goswami, Anindya (International Immunopharmacology, 2025)
STING pathway is activated by endogenous or exogenous DNA damage and is known to trigger cell-intrinsic innate immunity. In this study, we demonstrated that the Peharmaline analog NDS101781 is a potent genotoxic molecule to trigger cellular senescence via innate immune-responsive STING activation. We found NDS101781 consistently modulated the expression of DDR markers including gamma-H2AX, Rad51, PARP1, ATM and MRE11 in breast cancer cells with concomitant amplification in the hallmarks of senescence along with STING signaling mediators which is intricately involved in NDS101781-mediated senescence activation as evidenced by significant reduction in the senescent population in si-TMEM173-transfected cells. In vitro findings proclaimed that STING activation by NDS101781 is crucial for p21-mediated senescence augmentation, a process regulated by ATM and p53 via a pathway independent of cGAS. Although STING is activated by both canonical and non-canonical manner, our mechanistic findings indicated that ATM played a crucial role in early activation of NDS101781 driven STING signaling via p53 activation and stimulation of pTBK1, NF-kappa B, and p-IRF3, through a non-canonical cascade in cGAS-independent mechanism. The results also indicated that interference of canonical and non-canonical STING activation, responsible for NF-kappa B stimulation leading to IL-6 generation. Intriguingly, the inhibition of ATM diminished senescence hallmarks; however, suppression of ATM as well as p21 neutralization triggered apoptotic cascade and thus regulating the SASP factors. However, transient knockdown of p21 moderately instigated the apoptotic mediators underscoring that NDS101781 mediated senescence induction delayed programmed cell death under intact p21 conditions. Moreover, pharmacokinetics of NDS101781 confirmed its excellent half-life in a preclinical model and in vivo studies confirmed that NDS101781 significantly inhibited tumor growth in a syngeneic aggressive 4T1-p53 breast cancer model.
Keywords: ATM; IL-6; Peharmaline; Senescence; STING

Interrupted borrowing hydrogen strategy enabled aminomethylation and direct cross-dehydrogenative coupling strategy enabled dicarbonylation reactions of imidazo[1,5-a]pyridines - Mahajan, Shivangani; Bag, Debojyoti; Kour, Harpreet; Sawant, Sanghapal D. (Chemical Communications, 2025)
Herein, we disclose the development of novel aminomethylation and dicarbonylation reactions of imidazo[1,5-a]pyridines. The developed aminomethylation strategy involves a Pd-catalyzed interrupted borrowing hydrogen strategy by utilizing MeOH as the methylene source. A wide variety of imidazo[1,5-a]pyridines and secondary amines were explored for the developed strategy. The established imidazo[1,5-a]pyridine dicarbonylation strategy involves a catalyst/additive-free direct cross-dehydrogenative coupling reaction between imidazo[1,5-a]pyridines and 2-oxoaldehydes.

Investigating the design of ssPalmO-derived lipid nanoparticles for mRNA delivery applications using molecular dynamics simulations - Barange, Anjana; Luwang, Meitram Niraj; Meena, Santosh Kumar (ACS Omega, 2025)
The rational design of lipid nanoparticles (LNPs) is essential for the effective transport of drugs and genetic material, as their structural and dynamic properties are heavily influenced by lipid composition and functional group modifications. In this study, we employed molecular dynamics simulations with density functional theory (DFT) derived force fields to investigate the bilayer properties of ssPalmO lipids, their phenyl ester (ssPalmO-phe) and benzyl ester (ssPalmO-ben) derivatives, as well as their cis and trans isomers. While all systems formed stable bilayers, cis-ssPalmO deviated by adopting a flexible, nonlamellar architecture. Trans isomers of ssPalmO-phe and ssPalmO-ben exhibited greater bilayer thickness, packing density, and order parameters due to stronger intramolecular chain interactions, while their aromatic substituents reduced lateral diffusion relative to ssPalmO. Trans isomers exhibited lower electrostatic potential differences, which increased upon incorporation of helper lipids, concomitantly enhancing bilayer packing and thickness while suppressing diffusion. These results clarify how lipid functionalization, stereochemistry, and helper lipid composition modulate bilayer organization, offering molecular level guidance for rational LNP design in drug and mRNA delivery.

Investigations into the nucleation dynamics of the stable Na-metal anode: revealing the role of a tin-infused carbon nanofiber interlayer - Wasnik, Kundan; Yadav, Poonam; Ahuja, Manuj; Mirzapure, Vinay; Johari, Priya; Shelke, Manjusha V. (ACS Applied Materials & Interfaces, 2025)
Fundamental understanding and controlling of sodium nucleation are essential for enhancing the performance, safety, and longevity of sodium metal batteries, which is not yet clearly understood in the case of sodium metal batteries. The present study showcases how a modification in the host material influences nucleation kinetics. Current-time transient studies on copper, carbon nanofiber, and tin-embedded carbon nanofiber interlayers employing the Scharifker-Hills model elucidate the mode of nucleation. This work tries to delve deep and presents a case study on how a tin-based interlayer can not only minimize the barrier for sodium nucleation but also direct the sequential progressive and instantaneous nucleation of sodium metal while reducing the overpotential substantially, resulting in crystalline, uniform Na-metal deposition. Further, to account for the complex dynamics of solid electrolyte interphase (SEI) formation distinctly associated with alkali metal deposition, the SEI-fracture model has been included, and the quantification of electrochemical nucleation parameters is obtained. The results provide important insights into the sodium nucleation mechanism, paving the way to counter dendrite formation and SEI dissolution issues of the Na-metal anode.
Keywords: overpotential; progressiveand instantaneous nucleation; Scharifker-Hills model; SEI-fracture model; tin interlayer

Ionic liquid driven Refined functionalization of graphene oxide: An insight via combined experiments and theory - Kewat, Heera Lal; Dutta, Debangkana; Ajithkumar, T. G.; Chavda, Dhruvil; Sharma, Rahul Kumar; Tiwari, Mrityunjay K.; Sidiqi, Ubaid; Manna, Moutusi; Nigam, Sandeep; Ghosh, Pushpal (Carbon, 2025)
Functionalizing graphene and its derivative, or doping them with heteroatoms can significantly enhance their optoelectronic, photonic and bio-photonic properties; but controlled and tuneable functionalization of GO is still in their infancy. Herein, a series of functionalized graphene oxide (FGO) are synthesized solvothermally by using task specific ionic liquids (ILs) of varying alkyl chain length; 1-alkyl-3-methylimidazolium tetra fluoroborate, [Cnmim]BF4 (n = 2, 4 etc.). ILs are not only used as a solvent but also as source of fluoride ion for functionalization of GO. A drastic decrease in the oxygen containing functional groups of GO upon fluorination is evidenced by FTIR, Raman, XPS, EDX analysis and electrochemical study. Solid state 19F NMR spectroscopy indicates that, fluorination happens exclusively in edge positions, not on basal planes. Band gap of FGOs decreases along with increasing the chain length of ILs. Further, intense blue emission and high photocatalytic efficiency, using crystal violet as model dye are observed for all the FGOs under visible light. The tailored functionalization by varying alkyl chain length of IL has been rationalized by DFT calculations. It has been realized that owing to the ease of dissociation for [Cnmim]BF4 complexes with n >= 10; greater extent of fluorination/functionalization of GO has been observed. Elimination of a non-covalent interaction on increasing the alkyl chain length has been attributed for lower stability of higher chain length IL which in turn renders ease of dissociation. Easy yet controlled functionalization of GO using tuneable ILs can open a new direction in the environment friendly synthesis and applications.
Keywords: fluorination; Functionalization; graphene oxide; ionic liquids; Luminescence; Photocatalysis

Iron mediated oxidative ring opening-homocoupling of cyclopropanols: facile access to 1,6-diketones - Shinde, Ravi A.; Shirsath, Sachin; Muthukrishnan, M. (ChemistrySelect, 2025)
We have developed a new approach for the synthesis of 1,6-diketones via iron-catalyzed ring opening of cyclopropanol with a nontoxic, inexpensive iron catalyst under open-air conditions. This method eliminates the need for additives and employs tert-butanol as an eco-friendly solvent. This methodology allows rapid access to a variety of symmetrical 1,6-diketones under mild conditions. Preliminary mechanistic studies revealed the involvement of radical pathways.
Keywords: 1; 6-Diketone synthesis; C & horbar; C bond cleavage; cyclopropanols; Homocoupling; Iron mediated

Isobaric vapor-liquid-equilibrium data measurement of toluene with ethyl acetate, n-Propyl Acetate, Iso-propyl Acetate, Iso-butyl Acetate, and Iso-amyl Acetate: experiments and modeling - Sutar, Dipak S.; Mali, Nilesh A.; Ghuge, Pravin D. (Journal of Chemical and Engineering Data, 2025)
The isobaric vapor-liquid equilibrium (VLE) data of the systems (ethyl acetate + toluene), (n-propyl acetate + toluene), (iso-propyl acetate + toluene), (toluene + iso-butyl acetate), and (toluene + iso-amyl acetate) were measured under the isobaric condition at 92 kPa using a glass dynamic recirculation apparatus. The experimental VLE data was correlated by NRTL, Wilson, and UNIQUAC activity coefficient models to account for the nonideality. The binary interaction parameters of the models were obtained by regressing the experimental data using the maximum likelihood objective function. The thermodynamic consistency of the experimental data was checked by using the Van Ness test and the infinite dilution test. Extrapolating the activity coefficient at infinite dilution was done by regressing the experimental data with an extended Redlich-Kister equation. The NRTL, Wilson, and UNIQUAC models exhibited a maximum root-mean-square deviation less than unity for temperature and vapor mole fraction. Additionally, it is worth noting that no azeotrope was identified in the VLE data in this study.

Ketenimine multicomponent strategy for multifaceted amidine functionalization of peptides on the solid phase - Bodake, Supriya Mahadev; Marelli, Udaya Kiran (Angewandte Chemie-International Edition, 2025)
The amidine group and its derivatives serve as proteolytically stable bioisosteres of the peptide bond, and their selective incorporation into peptides attributes significant chemical and biological features. This study introduces an efficient synthesis of amidine-containing peptides by a copper-catalyzed, solid-phase-compatible multicomponent reaction (MCR), leveraging ketenimine intermediates that are generated in situ. Through the reaction of sulfonyl azides with terminal alkynes and a wide variety of amines, we establish the robust on-resin synthesis of delta/epsilon-amidine amino acids, arginine isologues, fluorescently labeled peptides, drug-peptide hybrids, and PEGylated derivatives. This strategy notably supports a wide range of peptide modifications, including side chain alteration, amine functionalization, and peptide macrocyclization through both backbone and side chain groups, as well as incorporating aromatic scaffolds into the peptide backbone. The methodology demonstrates broad substrate tolerance, compatibility with peptide chemistry protocols, and access to complex motifs, including pharmacophores and imaging tags, all within a single reaction platform. Our results underscore the synthetic versatility and functional applicability of ketenimine-based MCRs for advanced peptide modification, expanding the chemical space of peptide medicinal chemistry and therapeutics.
Keywords: Amidines; multicomponent reactions; peptide modification; Peptide-small molecule hybrids; Solid phase peptide synthesis

Long-term genomic surveillance of SARS-CoV-2 in campus wastewater depicts lineage trends and public health implications during and after omicron waves - Pramanik, Rinka; Rajput, Vinay; Malik, Vinita; Nannaware, Kiran; Matra, Sejal; Joshi, Sai; Kumar, Shubham; Samson, Rachel; Yadav, Rakesh Kumar; Shah, Priyanki; Shashidhara, LS; Dastager, Syed; et al. (Environment & Health, 2025)
SARS-CoV-2 transmission and detection on academic campuses in low- to middle-income countries has not been explored. The present study explored wastewater surveillance of SARS-CoV-2 in a campus setting in Pune, Maharashtra, India, offering insights into variant-specific trends and their correlation with clinical cases over a 2.5 year period from November 2021 to April 2024. We collected 242 wastewater samples from the campus sewershed and processed them to extract RNA and perform RT-qPCR and sequencing, followed by lineage assignment using the LCS tool. Early signals of different SARS-CoV-2 variants, such as BA.2.X, JN.1.X, and KP.2.X, were detected in wastewater prior to its first clinical report in Maharashtra, India. Wastewater viral load strongly correlated with clinical cases during the Omicron phase (ρ = 0.73–0.81) compared to the post-Omicron phase (ρ = −0.06 to 0.31). This study also highlights that alerts and warnings issued on the basis of wastewater viral hikes have proven instrumental in preventing outbreaks of SARS-CoV-2 variants on campus. However, downgrading COVID-19 from pandemic status by the WHO resulted in a subsequent decrease in public vigilance, changing the viral dynamic in the last phase of the study. This study showcases the utility of wastewater surveillance in a campus setting as an early warning system and understands the interplay of public health policy effects in viral dynamics within controlled ecosystems, such as campuses or offices.

Magnesium-catalyzed primary, secondary, and tertiary amide hydroboration - Mahata, Biplab; Devaraj, V.; Dash, Soumya Ranjan; Gonnade, Rajesh G.; Vanka, Kumar; Sen, Sakya S. (Inorganic Chemistry, 2025)
Catalytic hydroboration of amides is highly important because the resultant amines are commonly found in natural products, pharmaceuticals, agrochemicals, dyes, and other applications. In comparison to the conventional reduction of amides using (over)stoichiometric reductants, hydroboration of amides using magnesium compounds represents a green and sustainable approach because magnesium is both Earth abundant and environmentally benign. However, there is only one report on magnesium-catalyzed deoxygenative hydroboration of secondary and tertiary amides. Here, we describe the synthesis and structural authentication of two new magnesium compounds (1 and 2) featuring a flexible PNP ligand and the utilization of 2 as a catalyst for the pinacolborane-mediated reduction of primary, secondary, and tertiary amides to amines. The reaction scope is explored, and a mechanism is proposed based on experimental and theoretical insights.

Manganese-mediated cascade radical oxidative cyclization/1,6-conjugate addition of unsaturated oximes with p-quinone methides: facile access to β,β-diarylmethine substituted isoxazolines - Vara, Vijay; Thete, Kishor R.; Ghotekar, Ganesh S.; Muthukrishnan, M. (Chemistry-An Asian Journal, 2025)
A simple and efficient strategy for the synthesis of structurally diverse beta,beta-diarylmethine substituted isoxazoline derivatives have been developed. This approach employs a manganese-promoted oxidative cyclization coupled with a 1,6-conjugate addition of unsaturated oximes to p-quinone methides. The key features of this study include the formation of C-O and C-C bonds through intramolecular and intermolecular interactions, facilitated by in situ generated iminoxyl radicals. beta,beta-diarylmethine substituted isoxazolines, bearing a wide range of functional groups, were isolated in high yields.
Keywords: p-Quinone methide; diarylmethine substituted isoxazolines; Iminoxy radical; Manganese catalyzed

Mechanical flexibility, photosalience, and acidochromism of benzylidene indanone-based molecular crystals - Ahamed, Riyaaz; Bhowmik, Aritra; Mishra, Manish Kumar; Ghosh, Soumyajit (Crystal Growth & Design, 2025)
Molecular crystals that respond to multiple external stimuli are of great interest in smart, responsive materials in various fields. However, the integration of multiple responsive properties within the same crystal still remains a significant challenge for materials scientists due to the complex structural and electronic interactions. Previous studies on benzylidene indanone-based molecular crystals have shown only mechanical plasticity; however, we design crystals to elicit diverse responses to external stimuli, including mechanical stress, light, and acid vapor. Herein, we report two benzylidene indanone derivative-based crystals 1 and 2. Crystal 1 is mechanically brittle and exhibits light-induced photosalient splitting and jumping, attributed to [2 + 2] cycloaddition facilitated by the presence of a vinyl moiety. On the other hand, crystal 2 demonstrates anisotropic mechanical flexibility, exhibiting elasticity on one face and plasticity on alternate faces. Furthermore, crystals 1 and 2 both display reversible acidochromism in response to acid vapor. A detailed structure-property correlation has been established to elucidate the distinct mechanical responses of these molecular crystals. The development of such multistimuli-responsive smart materials holds significant potential for applications in flexible acid sensors, multifunctional responsive smart devices, and actuators, paving the way for advanced smart or intelligent molecular materials with tunable mechanical and optical properties.

Membrane remodeling by the caveolin-1 8s oligomeric complex - Malshikare, Hrushikesh; Sengupta, Durba (Biophysical Journal, 2025)
Caveolin-1 is a scaffolding protein crucial for the formation of caveolae, specialized membrane structures that are involved in diverse cellular processes such as endocytosis, mechanosensing, and lipid regulation. Recently, a unique structure of the 8S oligomeric complex of caveolin-1 was resolved by cryoelectron microscopy, providing a foundational basis for understanding its molecular mechanisms. In this study, we probe the membrane interactions of the oligomeric caveolin-1 complex in membrane lipid bilayers and vesicles. We performed coarse-grained molecular dynamics simulations to delineate the interactions of the palmitoylated and nonpalmitoylated caveolin-1 with multicomponent membranes. During the simulations, the caveolin-1 complex binds to the membranes, partially to one of the leaflets in a shallow monotopic arrangement. A remodeling of the lipids in its vicinity of the complex was observed in both vesicles and planar bilayers. However, the caveolin-1 complex binds to vesicles without inducing any significant change to the curvature, whereas it appears to induce increased curvature in the planar bilayers leading to the formation of highly curved nanodomains. Cholesterol and phosphoserine lipid enrichment, hallmarks of caveolin-1 binding, were observed in a membrane topology-dependent manner. The differential cholesterol clustering observed between vesicles and bilayers highlights the curvature-dependent nature of caveolin-1-mediated lipid organization. Our work highlights the dual significance of lipid organization and membrane topology in the functional dynamics of caveolin-1, shedding light on its role in inducing and sensing membrane curvature, which is pivotal for various cellular processes. SIGNIFICANCE The rather unanticipated experimental structure of the oligomeric complex of caveolin-1 has opened up multiple questions such as how caveolin-1 interacts with cell membranes and how curvature can be induced or stabilized by a relatively flat protein complex. Here, we identify the molecular mechanisms underlying membrane curvature by caveolin-1 using coarse-grained molecular dynamics simulations. We show that the caveolin-1 complex can bind in a shallow monotopic arrangement and initiate clustering cholesterol and phosphoserine lipids. In vesicles, caveolin-1 binding does not lead to differences in curvature, but binding to planar bilayer leads to the formation of highly curved nanodomains. Our work is an important step to identify novel mechanisms of caveolin-1 stabilized or induced membrane curvature.

Mesoporous Fe2O3-TiO2 integrated with plasmonic Ag nanoparticles for enhanced solar H2 production - Mani, Sunesh S.; Rajendran, Sivaraj; Saju, Simi; Babu, Bindhya M.; Mathew, Thomas; Gopinath, Chinnakonda S. (Chemistry-An Asian Journal, 2025)
Present work describes a sol-gel assisted one-pot synthesis of mesoporous Fe2O3-TiO2 nanocomposites (TiFe) with different Ti : Fe ratios, and fabrication of Ag-integrated with TiFe nanocomposites (TiFeAg) by a chemical reduction method and demonstrated for high solar H2 generation activity in direct sunlight. Enhanced solar H2 production is attributed to the light absorption from entire UV+Visible region of solar spectrum combined with Schottky (Ag-semiconductor) and heterojunctions (TiO2-Fe2O3), as evidenced from HRTEM and various characterization studies. TiFeAg-2 thin film (1 wt % Ag-loaded TiFe-4) displayed the highest activity with a solar H2 yield of 7.64 mmol h-1g-1, which is 48 times higher than that of bare TiO2 and 5 times higher in thin film form compared to its powder counterpart. Schottky and heterojunctions formed at the interface efficiently separate the charge carriers and increase the hydrogen production activity. The highest H2 production activity of TiFeAg-2 is partly attributed to the heterogeneous distribution of Fe3+ and metallic Ag-species with relatively high Ag/Ti surface atomic ratio. A plausible photocatalytic reaction mechanism on TiFeAg nanocomposite may involve the direct electron transfer from both Fe2O3 and TiO2 to Ag nanoparticles which are subsequently utilized for the reduction of H+ to H2.
Keywords: energy conversion; green hydrogen; Photocatalysis; Solar harvesting; water splitting

Metabolomic profiling unravels the role of sphingolipid pathways in spot blotch resistance in wheat - Yadav, Sagar; Maiti, Saborni; Mundhe, Swapnil; Kadoo, Narendra (Acta Physiologiae Plantarum, 2025)
Spot blotch, caused by the soil- and air-borne fungal pathogen Bipolaris sorokiniana, is a major threat to wheat production. The disease is reaching epidemic proportions in wheat-growing areas, particularly in South Asia, South America, Africa, and Australia. In India, over 25 million hectares of wheat-growing area is threatened by this disease. A systematic study of metabolites can provide insights into the molecular basis of this disease. In the present study, we evaluated the impact of B. sorokiniana inoculation on two wheat varieties, Chirya3 (resistant to spot blotch) and DDK1025 (susceptible to spot blotch). We performed time-course non-targeted metabolite profiling of the pathogen-inoculated and mock-inoculated plants using liquid chromatography coupled with high-resolution mass spectrometry (LC-HRMS). Multivariate analysis was performed to construct a comprehensive statistical workflow, which led to the defined ``metabolomic phenotypes''. Modeling by Orthogonal Projection to Latent Structures-Discriminant Analysis (OPLS-DA) revealed significant metabolites in responses of the resistant and susceptible varieties to pathogen inoculation. A total of 699 metabolites displayed significant variations during the progression of infection. B. sorokiniana-inoculated Chirya3 exhibited high levels of some metabolites, such as sphingolipids, cysteine, phenylalanine, shikimates, etc. The study revealed that sphingolipid pathways are critical in resistance mechanisms contributing to enhanced lignification and disease resistance in wheat.
Keywords: Cochliobolus sativus; High-resolution mass spectrometry; LC-HRMS; Metabolite profiling; OPLS-DA; plant-pathogen interaction

Metal deficiency tuned charge transfer in intermetallic Ni2-xSn (x =0.37-0.65) enhances selective conversion of furfural to furfuryl alcohol towards the theoretical limit - Cherevotan, Arjun; Singh, Ashutosh Kumar; Yadav, Anish; Maligal-Ganesh, Raghu V.; Raj, Jithu; Pulparambil, Anu; Goud, Devender; Vinod, Chathakudath P.; Peter, Sebastian C. (Journal of Materials Chemistry A, 2025)
Heterogeneous catalysis facilitated by intermetallic nanoparticles has recently been the subject of increased scrutiny, given the enhanced selectivity and stability they bestow on many chemical reactions compared to their monometallic components. This paper explores a series of Ni-Sn (Ni2-xSn, where x = 0.65, 0.5, 0.37) intermetallic compounds supported on a high-surface-area support, SBA-15, as catalysts for the selective hydrogenation of furfural to furfuryl alcohol. Rietveld refinements of the X-ray diffraction data show catalysts with mixed intermetallic phases that assist in the catalysis. At the same time, X-ray photoelectron spectroscopy (XPS) studies and X-ray absorption studies indicate the role played by charge transfer from Sn to Ni for the catalysis. Selectivity to the desired furfuryl alcohol in all the intermetallic samples was high (>97%), but Ni1.35Sn had a relatively lower conversion than the other intermetallic compounds.

Moisture- responsive controlled-release herbicide system using guar gum and nano cellulose for sustainable weed management in rainfed agriculture - Prasanna, Jakku; Marimuthu, S.; Gowtham, G.; Shanmuganathan, K.; Lakshmanan, A.; Chandana, Pebbeti; Karthikeyan, S.; Somasundaram, E. (Results in Engineering, 2025)
<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">Weed management poses a significant challenge in rainfed agricultural system, with chemical control being the predominant strategy due to its expeditious nature. However, the efficacy of herbicides in these systems is heavily dependent on optimal soil moisture, making the application of pre-emergence herbicides difficult due to erratic rainfall patterns. Sudden rainfall events post-sowing can result in sticky or muddy fields, complicating the application process and leading to infrequent use of pre-emergence herbicides in rainfed agriculture. To address these challenges, an innovative approach was developed involving the herbicide molecules entrapment in hydrogel matrices synthesized from biopolymers. This study focuses on the design and preparation of atrazine-loaded hydrogel using guar gum and nanocellulose, aimed at managing weeds in maize crops, which are prevalent in rainfed regions. The paper details the protocol for synthesizing the hydrogels and entrapment of atrazine, characterizing the formulations, and conducting pot validation trials to assess phytotoxicity and weed control efficacy compared to commercial atrazine application. The results demonstrated high water retention capacities and entrapment efficiency of the hydrogel for preferable application. FTIR analysis confirmed the presence of atrazine at 802 cm<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; top: -0.5em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">-1<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> and other excipients in the encapsulated formulations, while XRD analysis verified the presence of nanocellulose. The release pattern indicated a sustained and controlled release of atrazine from the hydrogels over 40 h in-vitro studies, compared to the complete dissolution of pure atrazine within three hours. Screening trial further validated the crop safety and improved weed control efficiency of the entrapped formulations relative to commercial atrazine. The encapsulated formulations using biopolymer-based hydrogels show promise as a viable alternative for weed management in rainfed agriculture, offering controlled herbicide release and improved application efficiency under variable moisture conditions.

Molecular modeling of non-canonical intramolecular RNA triple helix structures predicted from TRIPinRNA and their in vitro biophysical structure validation - Rakheja, Isha; Panda, Gayatri; Maiti, Souvik; Ray, Arjun (Journal of Physical Chemistry B, 2025)
RNA triple helices have traditionally been characterized by pyrimidine-type UA-U or CG-C triplets, with other base triplets considered to be destabilizing. However, the presence of non-canonical triplets in riboswitches and self-splicing introns suggests that triplexes containing longer stretches of such triplets may exist in the human genome too. Using molecular modeling, we investigated a chimeric triple helix derived from the FLRT2-AS1 lncRNA, confirming its stability over a 500 ns simulation. Biophysical analyses further support the formation of this triplex in vitro. Although these non-canonical structures exhibit less thermal stability compared to traditional UA-U triplets found in lncRNAs like metastasis associated lung adenocarcinoma transcript 1 and NEAT1, they may serve distinct biological functions, suggesting a dynamic and more temporal role in cellular processes. The triplex selected for this study is found in a human long non-coding RNA gene, paving the way for investigating the intriguing roles of these triple helices in cell biology.

Monitoring influenza A (H1N1, H3N2), RSV, and SARS-CoV-2 using wastewater-based epidemiology: A 2-year longitudinal study in an Indian megacity covering omicron and post-omicron phases - Pramanik, Rinka; Nannaware, Kiran; Malik, Vinita; Shah, Priyanki; Sangewar, Poornima; Gogate, Niharika; Shashidhara, L. S.; Boargaonkar, Radhika; Patil, Dhawal; Kale, Saurabh; Bhalerao, Asim; Jain, Nidhi; et al. (Food and Environmental Virology, 2025)
{The bourgeoning field of wastewater-based epidemiology (WBE) for the surveillance of several respiratory viruses which includes Influenza A, H1N1pdm09, H3N2, respiratory syncytial viruses (RSV), and severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is of interest for public health concerns. However, there are few long-term monitoring studies globally. In this study, respiratory viruses were detected and quantified from 11 sewer sheds by utilizing reverse transcription-quantitative polymerase chain reaction analysis in Pune city, India, from Jan 2022 to Dec 2023. The RNA fragments of respiratory viruses were detected in sewage samples before clinical cases were reported, underscoring the potential of WBE for early detection and monitoring within the population. The Spearman correlation of wastewater viral copies was positively and significantly correlated with the clinically positive case of H1N1pdm09 (rho = 0.55
Keywords: Influenza A; Quantitative reverse transcription-PCR; Respiratory viruses; SARS-CoV-2; Wastewater-based epidemiology

Multifunctional luminogens with synergy of aggregation-induced delayed fluorescence, two-photon absorption and photocurrent generation - Chatterjee, Abhijit; Narayanan, Sundaravalli; Thorat, Sachin; Malik, Ajay J.; Ambhore, Madan D.; Narayanan, Aswini; Sihag, Anil Kumar; Babu, Sukumaran Santhosh; Lahiri, Mayurika; Hazra, Partha (Chemical Communications, 2025)
In this study, we investigated the aggregation-induced delayed fluorescence (AIDF) properties of three luminogens - TN, TA, and TP. Our comprehensive theoretical analysis reveals a significant reduction in the Delta EST in their aggregated or solid-state, activating TADF, on a similar to mu s time-scale. Additionally, these luminogens demonstrate two-photon excited anti-Stokes photoluminescence emission and improved photocurrent generation, attributed to their strong charge transfer characteristics and longer singlet exciton lifetimes.

Multifunctional NiO/Ti3+-TiO2 for concurrent water reduction and glycerol oxidation to value added products by sunlight driven photocatalysis - Rajendran, Sivaraj; Saju, Simi; Mani, Sunesh S.; Asoka, Anantha Krishnan; Saha, Arindam; Arun, Pushkaran S.; Ghosh, Biplab; Mathew, Thomas; Gopinath, Chinnakonda S. (Journal of Materials Chemistry A, 2025)
The present work describes the synthesis of bifunctional-mesoporous-self-doped Ti3+ containing NiO/TiO2 photocatalysts for concurrent utilization of e- and h+ to produce H2 and value-added products (VAPs), respectively, from aqueous glycerol. UV-vis diffuse reflectance results and band gap analysis revealed an improved light absorption due to integration of Ni2+ with Ti3+/TiO2. Various electrochemical, PL and TRPL spectral analyses demonstrate p-n heterojunction formation between NiO and Ti3+-TiO2, which enhances charge separation and helps in achieving improved activity. HRTEM analysis of NiO/Ti3+-TiO2 nanocomposites revealed that NiO is highly dispersed on TiO2 with interfacial heterojunctions between them. XPS results demonstrate the partial reduction of Ti4+ to Ti3+ and Ni-Ti synergetic interaction in NiO/TiO2 to form NiO/Ti3+-TiO2 nanocomposites. EXAFS studies show that the Ni-O bond distance is similar to that of NiTiO3 suggesting electronic integration of components of the photocatalyst by forming a Ni2+-O-Ti3+/Ti4+ lattice network. Ni2+/Ti3+-TiO2 nanocomposites as a bifunctional photocatalyst exhibited significantly enhanced activity in H2 production and conversion of glycerol to VAPs, namely, glycolaldehyde, 1,3-dihydroxyacetone, and formic acid; formation of these products highlights not only oxidation, but also C-C cleavage of glycerol. The NiO/Ti3+-TiO2 photocatalysts fabricated in thin film form displayed higher photocatalytic efficiency than their powder counterpart. Among NiO/Ti3+-TiO2 nanocomposites NiT-3 exhibits the highest H2 yield at 15.62 mmol h-1 g-1, which is 38 times higher than that of bare TiO2. The enhanced photocatalytic activity is ascribed to the high charge carrier density, the synergistic interaction between Ni2+ and Ti3+-TiO2, formation of a p-n heterojunction at the interface between NiO and Ti3+-TiO2 and effective utilization of charge carriers for redox reactions.

Multifunctional NiO/Ti3+–TiO2 for concurrent water reduction and glycerol oxidation to value added products by sunlight driven photocatalysis - Rajendran, Sivaraj; Saju, Simi; Mani, Sunesh S.; Asoka, Anantha Krishnan; Saha, Arindam; Arun, Pushkaran S.; Ghosh, Biplab; Mathew, Thomas; Gopinath, Chinnakonda S. (Journal of Materials Chemistry A, 2025)
The present work describes the synthesis of bifunctional-mesoporous-self-doped Ti3+ containing NiO/TiO2 photocatalysts for concurrent utilization of e− and h+ to produce H2 and value-added products (VAPs), respectively, from aqueous glycerol. UV-vis diffuse reflectance results and band gap analysis revealed an improved light absorption due to integration of Ni2+ with Ti3+/TiO2. Various electrochemical, PL and TRPL spectral analyses demonstrate p–n heterojunction formation between NiO and Ti3+–TiO2, which enhances charge separation and helps in achieving improved activity. HRTEM analysis of NiO/Ti3+–TiO2 nanocomposites revealed that NiO is highly dispersed on TiO2 with interfacial heterojunctions between them. XPS results demonstrate the partial reduction of Ti4+ to Ti3+ and Ni–Ti synergetic interaction in NiO/TiO2 to form NiO/Ti3+–TiO2 nanocomposites. EXAFS studies show that the Ni–O bond distance is similar to that of NiTiO3 suggesting electronic integration of components of the photocatalyst by forming a Ni2+–O–Ti3+/Ti4+ lattice network. Ni2+/Ti3+–TiO2 nanocomposites as a bifunctional photocatalyst exhibited significantly enhanced activity in H2 production and conversion of glycerol to VAPs, namely, glycolaldehyde, 1,3-dihydroxyacetone, and formic acid; formation of these products highlights not only oxidation, but also C–C cleavage of glycerol. The NiO/Ti3+–TiO2 photocatalysts fabricated in thin film form displayed higher photocatalytic efficiency than their powder counterpart. Among NiO/Ti3+–TiO2 nanocomposites NiT-3 exhibits the highest H2 yield at 15.62 mmol h−1 g−1, which is 38 times higher than that of bare TiO2. The enhanced photocatalytic activity is ascribed to the high charge carrier density, the synergistic interaction between Ni2+ and Ti3+–TiO2, formation of a p–n heterojunction at the interface between NiO and Ti3+–TiO2 and effective utilization of charge carriers for redox reactions.

Mycobacteria-specific prodrug to overcome phenotypic AMR in mycobacterium tuberculosis - Kumar, T. Anand; Birua, Shalini; Mallojjala, Sharath Chandra; Mukherjee, Piyali; Singh, Samsher; Kaul, Grace; Ramachandran, Aparna; Akhir, Abdul; Chopra, Sidharth; Gadgil, Chetan J.; Hirschi, Jennifer S.; Singh, Amit; et al. (Journal of Medicinal Chemistry, 2025)
Most front-line tuberculosis (TB) drugs are ineffective against hypoxic nonreplicating Mycobacterium tuberculosis (Mtb), largely due to poor permeability, leading to reduced drug accumulation and target engagement. To overcome this phenotypic antimicrobial resistance (AMR), we developed nitroheteroaryl prodrugs for Moxifloxacin (MXF), a front-line TB drug. These prodrugs are activated by bacterial nitroreductases (NTR), which are overexpressed in hypoxic Mtb. NTR-mediated electron transfer and protonation facilitate rapid cleavage of the protective group, releasing active MXF. The lead prodrug exhibited comparable efficacy to MXF in replicating Mtb and significantly enhanced lethality in nonreplicating Mtb. Drug accumulation studies confirmed a modest but significant increase in MXF levels in nonreplicating Mtb treated with the prodrug, suggesting improved permeability. A mathematical model integrating growth and drug-killing kinetics further elucidated how permeability differences impact lethality. Together, these findings highlight enzyme-activated prodrugs as a promising strategy to address phenotypic AMR in Mtb

Nanocellulose-doped superabsorbent polymer for improved absorption properties in sanitary pad applications - Mandava, Srimukhi; Nagar, Harsha; Kumar, D. B. Rohini; Aniya, Vineet (International Journal of Biological Macromolecules, 2025)
An important disposable hygienic absorbent is the female sanitary napkin wherein superabsorbent polymers (SAP) are incorporated into it to increase the absorption capacity. Nevertheless, it has been discovered that SAPs have negative consequences on the environment and the user's health. The present study explores doping nanocellulose, into an acrylic acid-based SAP matrix to enhance absorption performance, leveraging nanocellulose's high surface area and hydrophilicity. Different SAP-nanocellulose compositions were tested, and characterizations like Thermogravimetric Analysis (TGA), Fourier Transform Infrared (FT-IR), Scanning Electron Microscopy (SEM), and X-ray Diffraction (XRD) confirmed the successful incorporation of nanocellulose into the SAP structure. Performance tests showed enhanced absorption properties in SAPs doped with nanocellulose compared to unmodified SAPs. The 70-30 composition significantly outperformed unmodified SAP (100-0). Free absorbency was highest for unmodified SAP, while 70-30 almost equaled in equilibrium absorbency in distilled water, but excelled in saline, simulated, and animal blood. Schott's pseudo-second-order model and Fickian diffusion were used to identify the kinetic swelling of SAP. For absorption under load, 70-30 attained 28.7 g/g in saline, a 28.91 % increase over unmodified SAP. In CRC, 70-30 exceeded unmodified SAP by 37 % in saline and 53 % in simulated blood demonstrating enhanced stability and absorbency.
Keywords: Absorption properties; Animal blood; Doping; Nanocellulose; Sanitary pads; Superabsorbent polymer

Nano-springe enriched hierarchical porous MOP/COF hybrid aerogel: efficient recovery of gold from electronic waste - Majumder, Dipanjan; Fajal, Sahel; Shirolkar, Mandar M.; Torris, Arun; Banyla, Yashasvi; Biswas, Kishalay; Rasaily, Sagarmani; Ghosh, Sujit K. (Angewandte Chemie-International Edition, 2025)
Extraction of gold from secondary resources such as electronic waste (e-waste) has become crucial in recent times to compensate for the gradual scarcity of the noble metal in natural mines. However, designing and synthesizing a suitable material for highly efficient gold recovery is still a great challenge. Herein, we have strategically designed rapid fabrication of an ionic crystalline hybrid aerogel by covalent threading of an amino-functionalized metal-organic polyhedra with an imine-linked chemically stable covalent organic framework at ambient condition. The hierarchically porous ultra-light aerogel featuring imine-rich backbone, high surface area, and cationic sites have shown fast removal, high uptake capacity (2349 mg/g), and excellent selectivity towards gold sequestration. Besides, the aerogel can extract ultra-trace gold-ions from different terrestrial water bodies, aiming towards safe drinking water. This study demonstrates the great potential of the composite materials based on a novel approach to designing a hybrid porous material for efficient gold recovery from complex water matrices.
Keywords: Aerogel; COF; E-waste; Gold; MOP

NHC-catalyzed allylation of aldehydes with MBH carbonates and their michael addition-elimination-cope rearrangement cascade: a route to rac-sacubitril - Kale, Tushar B.; Jagtap, Sayali G.; Mhaske, Santosh B. (Organic Letters, 2025)
We report herein a novel NHC-catalyzed transition-metal-free chemoselective allylation of aldehydes with Morita-Baylis-Hillman (MBH) carbonates using an inorganic base. Fascinatingly, the use of an organic base follows a different mechanism, leading to highly functionalized 1,5-dienes via a Michael addition-elimination reaction followed by [3,3]-sigmatropic Cope rearrangement. The described method harnesses a new Csp2-Csp3 bond to access alpha-methylene-gamma-oxo-gamma-substituted ester derivatives paving a way to facile synthesis of potent natural products and active pharmaceutical ingredients (APIs). A broad range of aromatic and aliphatic aldehydes with MBH carbonates was employed to provide a variety of interesting butanoate and dienyl ketone scaffolds in good to excellent yields. This chemistry has been extended to the efficient syntheses of rac-sacubitril API and gamma-butyrolactone scaffold, which is a privileged core present in many natural products and APIs

NHC/Phosphite Nickel(II) Precatalysts for the C-N Cross-Coupling of (Hetero)Aryl Chlorides under Mild Conditions - Darandale, Nutan R.; John, Morgan E.; Moggach, Stephen A.; Sawant, Dinesh N.; Koutsantonis, George A.; Dorta, Reto; Stewart, Scott G. (ORGANIC LETTERS, 2025)
We report the synthesis of three nickel complexes based on Ni(NHC)[P(OR)3](Ar)Cl and their application in C(sp 2)-N cross-coupling reactions. Reactions involving secondary amines proceeded at room temperature, while anilines and primary alkyl amines coupled under mild heating. The reported complexes are air-stable as solids, operate at low catalytic loading, and do not require an exogenous ligand. Mechanistic studies suggest both free and Ni-bound phosphite are present during the reaction and that an isolated [Ni(NHC)(amine)(Ar)Cl] complex could be an on-cycle, catalytically active species.

Novel bifunctional inhibitor of protease and α-amylase from Clitorea ternatea restricts the growth and development in Spodoptera frugiperda - Dongare, Pratiksha M.; Madage, Varsha A.; Deshpande, V. Neha; Joshi, Rakesh S.; Giri, Ashok P.; Pawar, Pankaj K. (International Journal of Biological Macromolecules, 2025)
An inhibitor molecule capable of inhibiting a wide range of digestive enzymes without affecting endogenous enzymes is always desirable. We report characterization of CteTAI (M.W. 14 kDa), a bifunctional inhibitor (BFI) protein from the seeds of Clitoria ternatea capable of inhibiting trypsin and alpha-amylase. It retains trypsin inhibition activity up to 60 degrees C and alpha-amylase inhibition up to 40 degrees C. Trypsin inhibition is stable across pH 1-12, while alpha-amylase inhibition is stable between pH 3-7. CteTAI is a noncompetitive inhibitor of trypsin and an uncompetitive inhibitor of alpha-amylase. It selectively inhibits proteases and alpha-amylases from various sources, without affecting alpha-amylase from human saliva and Bacillus spp. Proteomic analysis identified CteTAI as a bifunctional inhibitor exhibiting 41 % similarity to a bifunctional inhibitor from Sesbania bispinosa. Feeding Spodoptera frugiperda larvae with CteTAI-infused diet impaired energy metabolism, resulting in undernourished larvae and malformed adults incapable of flight and mating. Key nutritional indices (RGR, RCR, %ECI, %FDI) were severely reduced, indicating that CteTAI disrupts growth and development by inhibiting multiple protease and alpha-amylase isoforms. Biochemical characterization of newly identified CteTAI suggests its potential application in crop protection.
Keywords: alpha-Amylase inhibitors; Bifunctional inhibitor; Clitoria ternatea; Protease inhibitors; Spodoptera frugiperda

Novel quinolinyl-thiazole hybrid candidates bearing N-methyl piperazine as potential anti-breast cancer agents: synthesis, biological evaluation and computational studies - Dhongade, Archana B.; Shah, Umang; Patil, Bhausaheb N.; Shinde, Rahul A.; Sarkar, Ruma; Mukherjee, Adrija; Mali, Suraj N.; Adole, Vishnu A.; Pawar, Thansing B. (RSC Advances, 2025)
Breast cancer remains one of the most pressing global health concerns, emphasizing the urgent need for novel and effective therapeutic strategies. In this context, a new series of quinolinyl-thiazole derivatives incorporating an N-methyl piperazine moiety (6a-6h) was rationally designed, synthesized, and thoroughly characterized using FT-IR, 1H NMR, 13C NMR, and mass spectral methods. The anti-breast cancer potential of these compounds was assessed against the triple-negative breast cancer cell line MDA-MB-231, exhibiting IC50 values ranging from 1.415 +/- 0.16 to 2.898 +/- 0.27 mu M, thus highlighting their anti-breast cancer potential. Within the series, compound 6a showed the highest potency with the lowest IC50 value, whereas 6f displayed the weakest activity. Molecular docking of quinolinyl-thiazole derivatives (6a, 6f, 6g and 6h) against epidermal growth factor receptor tyrosine kinase revealed binding affinities correlating with their in vitro cytotoxicity on MDA-MB-231 cells, with 6a showing the strongest activity (IC50 = 1.415 +/- 0.16 mu M; docking score = -10.0 kcal mol-1) via key hydrogen bonds, electrostatic contacts, and hydrophobic interactions. Furthermore, in silico ADME evaluation and drug-likeness analysis indicated that all synthesized derivatives possessed favorable pharmacokinetic properties. Density functional theory analysis of the most potent compound (6a) offered valuable insights into its structural characteristics, electronic distribution, and chemical reactivity via optimized geometry, frontier molecular orbital and molecular electrostatic potential surface studies. The results suggested that the synthesized compounds are promising candidates for further investigation.

Organophotoredox-catalyzed decarboxylative C-O/N/S bond formation: access to ampakine APIs and quinazolinone alkaloids - Sonavane, Sameer R.; Kale, Tushar B.; Bhatt, Gaurang J.; Mhaske, Santosh B. (Organic Letters, 2025)
This study describes a novel and general protocol featuring organophotoredox-catalyzed intramolecular decarboxylative construction of carbon-heteroatom (oxygen, nitrogen, and sulfur) bonds, enabling direct access to ampakine APIs (CX-614 and CX-554), quinazolinone alkaloids (deoxyvasicinone and mackinazolinone), and thiazinone scaffolds as well as their congeners with broad functional group tolerance and scalability. Mechanistic studies suggest a radical-polar crossover pathway via single-electron oxidation.

Peptide functionalization with dithioate and trithioate groups: A CS2-mediated solid-phase approach - Shinde, Dinesh R.; Bodake, Supriya Mahadev; Marelli, Udaya Kiran (Organic Letters, 2025)
The dithiocarbamate group is an important class of compounds whose presence in small molecules and peptides leads to antimicrobial, anticancer, and enzyme inhibition properties. This study introduces an efficient and selective method for incorporating dithioate and trithioate moieties into amino acids and peptides using CS2 chemistry under mild conditions. Utilizing a N,N-diisopropylethylamine (DIPEA)-CS2-benzyl chloride system, we achieved modifications at the N-terminal amines and the side chains of Lys and Cys residues through solid-phase peptide synthesis (spps). The method exhibits excellent yields and broad compatibility with diverse amino acids, their protection groups, peptide chemistry reagents, and varied peptide sequences. Notably, the successful incorporation of trithioate groups into peptides via cysteines, reported here for the first time, expands the functional repertoire of peptide chemistry, offering new possibilities for peptide-based drug design and related applications.

Peptide-triazolobenzodiazepine hybrids: a catalyst-free on-resin strategy to build complex therapeutic motifs into peptides - Kamble, Sandip Sushila Mohan; Bodake, Supriya Mahadev; Marelli, Udaya Kiran (Chemistry-A European Journal, 2025)
The merger of peptide and heterocyclic chemistry presents significant opportunities for enhancing the structural and functional diversity of therapeutic agents. In this study, we introduce a streamlined on-resin method to modify peptides at the N-terminus amines and the side chain amines of Lys/Orn amino acids by incorporating the biologically active triazolobenzodiazepine scaffold. In the presented solid-phase peptide synthesis (SPPS), the triazolobenzodiazepine core is formed on-resin through a combination of N-alkylation, amide bond formation, and an alkyne-azide 1,3-dipolar cycloaddition, of which the latter two happen as a single-step one-pot reaction- proceeding under mild conditions without metal catalysts. This protocol tolerates a wide variety of amino acids and functional groups, providing a versatile method for synthesizing peptide-triazolobenzodiazepine hybrids. Using orthogonal protection group strategies, we further demonstrate the method's adaptability for two site modifications in peptides involving both the N-terminus and Lys side chain amines. These modifications enhance the scope of ``peptide medicinal chemistry'' by creating multifunctional peptides with potential therapeutic applications. The method's compatibility with SPPS, room temperature conditions, and elimination of metal catalysis make it an efficient and powerful tool for peptide modification.
Keywords: hybrid peptides; peptide chemistry; peptide modification; spps compatibility; triazolobenzodiazepines

Phosphine-catalyzed nucleophilic ring opening of cyclopropenones with sulfoximines to access N-α,β-unsaturated acyl sulfoximines - Thete, Kishor R.; Vara, Vijay; Khan, Akram A.; Muthukrishnan, M. (Journal of Organic Chemistry, 2025)
Herein, we describe the formation of biologically relevant N-alpha,beta-unsaturated acyl sulfoximines via phosphine-catalyzed C-C bond activation of cyclopropenones with weakly nucleophilic sulfoximines. The new process does not require a transition metal or external oxidant and displays high regioselectivity and exclusive E-selectivity. Other salient features of the method are a broad substrate scope, high compatibility with various functional groups, and high atom economy.

Phosphite mediated molecular editing via switch to meta-C-H alkylation of isoquinolines: emergence of a distinct photochemical [1,3] N to C rearrangement - Rani, Soniya; Ray, Anuj Kumar; Dewangan, Devendra Kumar; Patil, Nita Aruna Ramchandra; Aarthika, M.; Paul, Ankan; Maity, Pradip (Chemical Science, 2025)
The isoquinoline core is present in one of the largest subsets of bioactive natural products. The multifunctional isoquinoline core exerts diverse bioactivity, resulting in the development of numerous isoquinoline-based drugs and molecules that are currently under clinical trials. We developed a new approach for phosphite-mediated [1,2] alkyl migration for an overall ortho-C-H alkylation via N-alkylation of isoquinoline. Tuning the phosphite-mediated protocol to switch the site selectivity would expedite direct and diverse multi-C-H bond functionalization. We report a new approach starting with a simple N-alkylation of isoquinoline with sterically and electronically diverse alkyl bromides for their phosphite-mediated photochemical [1,3] N to C rearrangement followed by a rearomatization sequence that leads to meta-C-H (C4) alkylation. Combined experimental and computational studies unveiled the emergence of an unprecedented C-N bond cleavage pathway from the singlet excited state of the enamine-type intermediate. Our radical bond-cleavage pathway favors substituted alkyl group migration that complements the recently successful meta-alkylation methods with smaller and more reactive electrophiles. This switch in site selectivity via tuning the phosphite-mediated protocol resulted in sequential C-H difunctionalization of isoquinoline including regiodivergent ortho, meta-dialkylations of isoquinolines.

Photocatalytic hydrogen evolution by MoO3@g-C3N4 and MoO3@f-MWCNT nanocomposites in deionized and natural seawater under visible light - Kangutkar, Raju S.; Walko, Priyanka; Dhepe, P. L.; Nayaka, G. P.; Manjanna, J. (ACS Applied Nano Materials, 2025)
Visible-light-driven photocatalysts are predominantly useful for converting solar to hydrogen energy via photocatalytic water-splitting reactions. The heterojunction composite materials have exhibited remarkable advantages for visible-light photocatalytic H-2 evolution. We have successfully synthesized MoO3@f-MWCNT and MoO3@g-C3N4 nanocomposites and characterized them using PXRD, UV-DRS, Raman spectroscopy, XPS, PL, TRPL, FE-SEM, HR-TEM, BET, and photocurrent. The photocatalytic water-splitting efficiency of MoO3@f-MWCNT and MoO3@g-C3N4 was measured under visible light (lambda >= 420 nm) irradiation using TEOA as a sacrificial reagent in DI water and natural seawater. The H-2 evolution rate in DI water for MoO3@f-MWCNT is 2313.56 mu mol g(-)(1) h(-)(1), and for MoO3@g-C3N4 is 2530.35 mu mol g(-1) h(-1) with an apparent quantum efficiency (AQE) of 6.38 and 6.93%, respectively. In natural seawater, the H-2 evolution rate is 2632.20 and 2845.06 mu mol g(-1) h(-1), with an AQE of 7.21 and 7.77%, respectively. The rate of H-2 evolution slightly increased in natural seawater than DI water. The Tafel slope values for MoO3@g-C3N4 and MoO3@f-MWCNT are 59 and 92 mV dec(-1), respectively. The lowest Tafel value of MoO3@g-C3N4 exhibited a faster rate of reaction. Thus, the surface interaction between the MoO3 and the porous g-C3N4 materials may create synergistic effects, which facilitate electron transport at the interface and significantly boost the photocatalytic activity. Thus, MoO3@g-C3N4 is a promising photocatalyst for renewable energy production.
Keywords: deionized water; electrochemicalHER; MoO3@f-MWCNT; MoO3@g-C3N4 nanocomposites; natural seawater; photocatalytic H-2 evolution

Photo-induced cracking in a Bi-component molecular solid: capturing structural intermediates - Ahsan, Mollah Rohan; Mishra, Manish Kumar; Mukherjee, Arijit (Chemistry-An Asian Journal, 2025)
A photo-responsive bi-component solid is designed based on robust large synthons. The study not only provides a template-based approach for a system that was difficult to photo-dimerize, but the designed solid also leads to photo-induced cracking upon photodimerization. The delicate structural design helps in capturing the structural intermediates, which reveals a possible reorientation of the photodimer within the crystal to maintain structural integrity.
Keywords: bi-component solid; crystal engineering; photoinduced cracking; single-crystal-to-single crystal transformation; [2+2] photodimerization

Precision integrated identification of predictive first-trimester metabolomics signatures for early detection of gestational diabetes mellitus - Sharma, Sapna; Subrahmanyam, Yalamanchili Venkata; Gupta, Payal; Vadivel, Sangeetha; Deepa, Mohan; Tandon, Ansh; Sreedevi, Sreekumar; Ram, Uma; Narad, Priyanka; Parmar, Dharmeshkumar; Anjana, Ranjit Mohan; Raghunathan, Anu; et al. (Cardiovascular Diabetology, 2025)
Background and aimGestational diabetes mellitus (GDM), a common pregnancy-related metabolic disorder, often goes undiagnosed until the second trimester, limiting early intervention opportunities. Given the higher prevalence of GDM in India, there is a critical need to investigate metabolomic biomarkers among Asian Indians, who exhibit greater insulin resistance and are predisposed to developing type 2 diabetes at an earlier age. This study aimed to identify early pregnancy metabolomic signatures predictive of GDM. MethodsAmong 2115 pregnant women from the STratification of Risk of Diabetes in Early pregnancy (STRiDE) study, we performed untargeted metabolomic profiling using UPLC-MS/MS at early pregnancy (< 16 weeks) plasma samples from 100 women-comprising 50 with GDM and 50 normal (without GDM) based on oral glucose tolerance test (OGTT) at 24-28 weeks. Statistical and machine learning approaches, including logistic regression and random forest (RF), were applied to identify GDM-associated metabolites and construct predictive models. Pathway enrichment analysis was conducted using KEGG database annotations. ResultsA total of 49 metabolites were significantly associated with GDM, primarily involving lipid classes such as phosphatidylcholines, sphingomyelins, and triacylglycerols. RF analysis identified a panel of eight metabolites that achieved best predictive performance (AUC 0.880; 95% CI: 0.809-0.951) for GDM. When combined with conventional clinical risk factors, the integrated model showed comparable prediction of GDM with AUC 0.88;: 95% CI: 0.810-0.952). Enrichment analysis highlighted dysregulated pathways including glycerophospholipid and sphingolipid metabolism, autophagy, and insulin resistance. ConclusionThis study demonstrates the utility of early-pregnancy metabolomic profiling for predicting GDM in Indian women. The eight-metabolite panel offers a promising tool for early risk stratification of GDM, warranting validation in diverse populations.
Keywords: First trimester; Gestational diabetes mellitus; Indian women; Mass spectrometry; Metabolomics; Prediction

Rapid and efficient microwave-assisted synthesis of Mn-doped cesium bromide to phase engineered cesium manganese bromide nanocrystals with color-tunable RGB emission - Sahu, Pragati; Mukherjee, Shatabdi Porel (Journal of Materials Chemistry C, 2025)
Lead-free perovskite nanocrystals (NCs) have attracted considerable attention due to their excellent optoelectronic properties. However, they generally exhibit broadband emission with poor color purity. Similarly, obtaining tunable red/green/blue (RGB) emissions from lead-free perovskite NCs is highly desirable for several display applications. However, directly synthesizing lead-free perovskite NCs with tunable RGB emission and high color purity remains challenging. Herein, we have developed a simple and rapid microwave-assisted (MW-AT) synthesis strategy for synthesizing Mn-doped CsBr [Mn2+:CsBr] to phase engineering of non-toxic and stable all-inorganic cesium manganese bromide perovskite NCs in a nonpolar solvent with tunable blue-green-red emission color with high color purity. The phase transition was triggered by changing the MnBr2 concentration during the microwave synthesis: from Mn2+:CsBr (blue emission) to zero dimensional (0D) Cs3MnBr5 NCs (green emission) to one dimensional (1D) CsMnBr3 NCs (red emission). In addition, in a controlled moisture environment, both the 0D Cs3MnBr5 and 1D CsMnBr3 NCs were transformed into 0D Cs2MnBr42H2O NCs (blue emission), which could be inversely transformed back to their respective original phase via thermal annealing. Thus, our work highlights for the first time a rapid and efficient MW-AT synthesis strategy to obtain phase-pure tunable optical properties with high color purity from Mn-doped CsBr to cesium manganese bromide perovskite NCs via phase engineering, which can be further utilized in designing anti-counterfeiting and encryption materials for coding with high security and information concealment. Our work also provides a new avenue for exploring efficient MW-AT synthesis of other earth-abundant eco-friendly highly luminescent Pb-free perovskite NCs for future endeavors.

Rational design of hydrophobic Cu/CuO electrodes for electrochemical oxygenation of tetralin: a strategic approach - Cherukuthota, Sri Vidya; Mathew, Elizabeth; Verma, Tushar Singh; Joshi, Krati; Selvaraj, Kaliaperumal (ChemSusChem, 2025)
Electro-organic synthesis presents a sustainable and practical alternative to traditional organic synthesis methods, which typically utilize harsh reagents and require energy-intensive conditions. Nevertheless, the challenge of achieving satisfactory conversion and selectivity rates in electrocatalytic oxidation using a non-platinum group metal (PGM) catalyst pair still needs to be addressed. This study demonstrates the application of a non-PGM-based catalyst pair for the electrocatalytic oxidation of tetralin to 1-tetralone, a highly demanded raw material in the pharma industry. Copper electrodeposited on teflonated carbon paper combined with copper foam as the electrocatalyst pair has demonstrated impressive conversion and selectivity ratios to electro-synthesize 1-tetralone at room temperature and atmospheric pressure. The optimal choice of a non-PGM catalyst, ideal mass loading, and a unique electrode configuration resulted in an ultimate conversion of about 99% of tetralin and 1-tetralone selectivity -93.7%, yield -92.6%. The reaction pathway associated with the electrochemical phenomena is supported by first principles-based density functional theory calculations and X-ray photoelectron spectroscopy of the electrocatalyst. This process has exceptional performance that can be adapted for a wide range of substrates and is straightforward, ambient, reagent-free, scalable, and therefore beneficial for industrial use. Therefore, initiatives have been taken in this direction.
Keywords: C-H activation; Copper; electrochemical oxidation; non-PGM electrocatalysts; tetralin; Tetralone

Rational design of reduced graphene oxide/TiO2/gold nanorod nanocomposite for complete degradation of polystyrene microplastics in wastewater - UshaVipinachandran, Varsha; Naveenkumar, K.; Haroon, Kabir Hussain Badagoppam; Ashokan, Indhumathi; Sinha, Arup; Maity, Pradip; Bhunia, Susanta Kumar (Advanced Sustainable Systems, 2025)
Our planet is being devoured by plastic consumption every day. Water, soil, and air are deliberately polluted by the ingredients of these nondegradable plastics. Extensive usage of plastic has serious consequences in the environment, wildlife, and human health. A comprehensive approach to eradicate plastics from the planet is therefore imperative. Herein, a ternary nanocomposite subsumed of reduced graphene oxide (rGO), titanium dioxide (TiO2), and gold nanorods (AuNRs) is synthesized and effectively deployed to remove plastics from water as well as degradation of polymer film by both chemically and photocatalytically. The hydrothermally prepared nanocomposite completely removes polystyrene molecules from water, and 1.2 mg of plastic degradation is observed during the photolysis. Conversely, chemical degradation pathway induces the weight loss of 10.7 mg. Both Plasmon-induced interfacial charge transfer transition (PICTT) and Plasmon-induced hot electron transfer (PHET) assist the formation of reactive oxygen species (ROS) that collectively degrades the polymer strands. The spectrochemical and microscopic studies validate the degradation studies with cautious conclusions.
Keywords: chemical degradation; Photocatalysis; plasmonic hot electron; polystyrene microplastics; Reduced graphene oxide

Ready access to benzodiazocines from tryptamines: a druggable scaffold toward antiviral agents - Saranya, N. Sathya Sai; Choudhury, Rahul; Routholla, Ganesh; Supekar, Prathmesh R.; R, Nandhakumaar; Martin, Alna Kuriyickal; Muruganandham, Renuga Devi; Kumar, Bokara Kiran; Reddy, D. Srinivasa (ACS Medicinal Chemistry Letters, 2025)
Herein we report the first synthesis of the proposed structure of a benzodiazocine natural product, peganutonin A. Considering the druggable nature of benzodiazocine and its limited exploration in the field of medicinal chemistry, we generalized the approach and created a library of compounds useful for various biological activities. Key steps in present approach include tryptamine cyclization facilitated by tert-butyl hypochlorite and cleavage of the fused indole ring using ozonolysis. Preliminary screening of the synthesized compounds resulted in potent antiviral compounds against the SARS-CoV-2 virus.
Keywords: Benzodiazocine; drug discovery; Indole cleavage; Lipinski's rule of Five; SARS-CoV-2 inhibition; Tryptamine

Real-time estimation of blood oxygenation parameters from human foot sole during leg elevation: a preliminary study with diffuse reflectance spectroscopy - Kumar, Ajay; Lohchab, Viney; Pawar, Dnyandeo; Someshwar, Vimal; Mathe, Vikas; Husale, Sudhir; Kanawade, Rajesh (Optics and Laser Technology, 2025)
This study investigated the applicability of diffuse reflectance spectroscopy (DRS) for real-time and non-invasive measurement of blood oxygenation parameters (BOPs) such as reduced hemoglobin (RHb), oxyhemoglobin (HbO(2)), and oxygen saturation (SO2) from human foot sole during leg elevation. Seventeen (17) healthy male subjects aged between 21 to 39 years were included in this study. Diffuse reflectance spectra were recorded from measurement sites namely the 5th metatarsal, ball of great joint, calcaneum, and great toe of the human foot sole w.r.t. leg elevation angles such as 0(0), 15(0), 30(0), 45(0), and 60(0), respectively. The localized BOPs were derived from the recorded spectra. In addition, blood hemodynamic parameters (BHPs) such as heart rate (HR), SO2, perfusion index (PI), systolic blood pressure (SBP), and diastolic blood pressure (DBP) were also measured for each elevating angle. To study and assess the changes in BOPs and BHPs w.r.t. leg elevation, a One-way ANOVA test followed by a Tukey HSD post-hoc test was performed. We observed a statistically significant increase in RHb (p < 0.001) and a decrease in HbO(2) (p < 0.001) after 45 degrees of leg elevation, however, there was no statistically significant difference in SO2 (p = 0.74) and HR (p = 0.84) for each measurement site w.r.t. leg elevation, respectively. Furthermore, PI (p < 0.01), ankle SBP (p < 0.001) and DBP (p < 0.001) were decreased w.r.t. leg elevation. The obtained results are in agreement with the literature. The preliminary results suggest that DRS has the potential for real-time estimation of BOPs from the local sites of healthy human foot soles during leg elevation. Thus, it opens the possibility of DRS to monitor and evaluate the diagnosis and treatment of ischemia and edema during leg elevation of patients through BOPs measurement.
Keywords: diabetic foot ulcer; diffuse reflectance spectroscopy; Leg elevation; Oxygen saturation; Oxyhemoglobin; Reduced hemoglobin

Recommendations for sample selection, collection and preparation for NMR-based metabolomics studies of blood - Emwas, Abdul-Hamid; Zacharias, Helena U.; Alborghetti, Marcos Rodrigo; Gowda, G. A. Nagana; Raftery, Daniel; Mckay, Ryan T.; Chang, Chung-ke; Saccenti, Edoardo; Gronwald, Wolfram; Schuchardt, Sven; Leiminger, Roland; Merzaban, Jasmeen; et al. (Metabolomics, 2025)
BackgroundMetabolic profiling of blood metabolites, particularly in plasma and serum, is vital for studying human diseases, human conditions, drug interventions and toxicology. The clinical significance of blood arises from its close ties to all human cells and facile accessibility. However, patient-specific variables such as age, sex, diet, lifestyle and health status, along with pre-analytical conditions (sample handling, storage, etc.), can significantly affect metabolomic measurements in whole blood, plasma, or serum studies. These factors, referred to as confounders, must be mitigated to reveal genuine metabolic changes due to illness or intervention onset.Review objectiveThis review aims to aid metabolomics researchers in collecting reliable, standardized datasets for NMR-based blood (whole/serum/plasma) metabolomics. The goal is to reduce the impact of confounding factors and enhance inter-laboratory comparability, enabling more meaningful outcomes in metabolomics studies.Key conceptsThis review outlines the main factors affecting blood metabolite levels and offers practical suggestions for what to measure and expect, how to mitigate confounding factors, how to properly prepare, handle and store blood, plasma and serum biosamples and how to report data in targeted NMR-based metabolomics studies of blood, plasma and serum.
Keywords: Blood; Metabolites; Metabolomics; NMR; Plasma; Serum; Standardization

Recovery of intercalated Li and synthesis of reduced graphene oxide from graphite of spent Li-ion battery for supercapacitor application - Uppin, Bhagyashree; Sankannavar, Rohini; Kangutkar, Raju S.; Manjanna, Jayappa; Kolekar, Sanjay; Nayaka, Girish P. (Inorganic Chemistry Communications, 2025)
Spent Li-ion batteries (LIBs) are accumulating rapidly across the world. Anode portion of spent LIBs is comprised of graphite with a significant amount of intercalated Li. Thus, it serves as an important secondary resource of Li. Therefore, this study is focused on the eco-friendly recovery of Li from anode graphite and the conversion of recovered graphite (RG) into reduced graphene oxide (rGO) for its application in supercapacitors. The spent graphite (SG) was dissolved in 0.5 M oxalic acid with a solid-liquid ratio of 50 g L- 1 at 70 degrees C for about 90 min. Under given condition, 100 % Li was extracted from graphite. The dissolved Li was successfully recovered as Li2CO3. Further, RG was used as a precursor for the synthesis of GO and then converted to rGO by reduction with gallic acid under microwave irradiation. As synthesized rGO was used as an electrode material for supercapacitor application. The rGO electrode exhibited highest specific capacitance of 1211 F g- 1 at a current density of 4 mA cm- 2. It showed energy density 168.2 W h kg- 1 and power density 1000 W kg- 1 with stability up to 2000 cycles (90 % retention). Further, asymmetric solid-state device (rGO//activated carbon) was fabricated with polyvinyl alcohol - H2SO4 as electrolyte. It exhibited high energy density of 94 W h kg- 1 at a power density of 1200 W kg- 1 and cycling stability up to 1500 cycles with 86.20 % capacity retention. Hence, rGO synthesized from spent LIB provides an excellent electrode material for construction of supercapacitor devices.
Keywords: Graphite anode; Lithium recovery; Recovered graphite; rGO synthesis; Spent Li-ion battery; supercapacitor

Reimagining CO2 management: SWOT analysis and global outlook on CCUS and ICCU technologies - Sudhakaran, Amitha Kalappurakkal; Sreekantan, Sreejith; Marimuthu, Banu (Sustainable Chemistry for Climate Action, 2025)
<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">The persistent rise in atmospheric CO<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> levels, driven by industrialization and fossil fuel dependence, has made carbon dioxide a central target in global climate mitigation efforts. Despite its thermodynamic stability and linear geometry, which make its activation inherently difficult, CO<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> has long been identified as a major greenhouse gas since the mid-20th century. This review presents a comprehensive outlook on Carbon Capture, Utilization, and Storage (CCUS) technologies, with a focused discussion on Integrated Carbon Capture and Utilization (ICCU) approaches. We begin with a brief historical and scientific background on CO<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> as a greenhouse gas and the pressing need to curb emissions. A critical evaluation of various capture technologies-post-combustion, pre-combustion, oxy-fuel, and direct air capture is provided, highlighting their principles, merits, and limitations. The current global landscape of CCUS infrastructure, including pilot, commercial, and developing-scale operations, is summarized. A SWOT (Strengths, Weaknesses, Opportunities, and Threats) analysis is presented to assess the viability of CCUS pathways. Particular emphasis is placed on CO<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> capture mechanisms via absorption (liquid solvents like amines, amino acids, ILs, ammonia, and alkaline solutions) and adsorption (solid sorbents), followed by a detailed literature survey of solvent-based capture methods. Recognizing the isolated inefficiencies of standalone capture or utilization processes, the review underscores the emerging importance of ICCU strategies. Recent advancements in CO<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> conversion to methanol, methane, and formic acid via integrated systems are discussed, highlighting the synergy between capture and conversion units.

Renewable and degradable polyoxalates derived from castor oil - Menon, Abhijith Hari; Joseph, Seena; Shaikh, Maulali H.; Chikkali, Samir H. (Macromolecular Chemistry and Physics, 2025)
Renewable feedstocks pave the way to reduce the demand for petroleum-derived chemicals. Castor oil is one such plant-based raw material that can be used to synthesize chemicals and materials with diverse applications. Herein, we report the synthesis of a novel monomer, 18-methoxy-18-oxooctadec-9-en-7-yl methyl oxalate (3), from castor oil-derived ricinoleic acid. The identity of the monomer 3 has been unambiguously ascertained using 1-2D NMR spectroscopic analysis. Monomer 3 was then subjected to condensation polymerization with potentially bio-renewable long-chain aliphatic diols to yield degradable linear polyoxalates having molecular weights in the range of 8000-22,000 g/mol. The polymerization reactions were performed using pTSA and [Sn(Oct)2] as catalysts, and the polymerization conditions were optimized. The structure of the polymer was confirmed by 1-2D NMR spectroscopy, IR spectroscopy, and GPC analysis. The thermal characterizations of the polyoxalates were carried out by DSC and TGA analysis. The polyoxalates were found to degrade in acidic media. These renewable polyoxalates were further reacted with thiols by ``thiol-ene'' click reaction to produce a cross-linked rubbery polymer, which retained degradability.
Keywords: castor oil derivatives; hydrolytic degradations; polyoxalates

Retrieval augmented generation for building datasets from scientific literature - Maharana, Piyush Ranjan; Verma, Ashwini; Joshi, Kavita (Journal of Physics-Materials, 2025)
In this work, we show that employing retrieval augmented generation (RAG) with a large language model (LLM) enables us to extract accurate data from scientific literature and construct datasets. The rapid growth in publications necessitates the automation of extraction of structured data as it is crucial for training machine learning(ML) models. The pipeline developed is simple and can be adjusted accordingly with natural language as input. Quantization enables us to run LLMs on consumer hardware and remove the reliance on closed-source models. Both Llama3-8B and Gemma2-9B with RAG give structured output consistently and with high accuracy as compared to direct prompting. Using the newly developed protocol, we created a data set of metal hydrides for solid-state hydrogen storage from paper abstracts. The accuracy of the generated dataset was >88% in the cases tested. Further, we demonstrate that the generated dataset is ready-to-use for ML models by testing it with HYST to predict the H(2)wt% at a given temperature. Thus, we demonstrate a pipeline to create datasets from scientific literature at minimal computational cost and high accuracy.
Keywords: dataset building; Hydrogen storage; LLM; materials; RAG

Ruthenium-catalyzed deconstruction of polyolefins: a strategy to up-cycle waste polyethylene to value-added alkene - Padhi, Ganeshdev; Khopade, Kishor V.; Moyilla, Nageswararao; Rangappa, Raghavendrakumar; Chikkali, Samir H.; Barsu, Nagaraju (Angewandte Chemie-International Edition, 2025)
Synthesis of value-added products from post-consumer waste polyolefins is fascinating as well as challenging. Here we report ruthenium-catalyzed up-cycling of the polyethylene to long-chain alkene derivatives. The developed methodology mainly involves two steps i.e., dehydrogenation of polyethylene through hydrogen atom transfer and its metathesis using the HG-II catalyst. The dehydrogenation of polyethylene using ruthenium catalysis derived up to 3.38 %, of double bonds; with 90 % of the recovered polyolefin material. The obtained unsaturated polyethylene was subjected to cross-metathesis with ethylene using HG-II catalytic system. This resulted in the synthesis of predominantly dodecene (C12) derivatives, with 58 % selectivity, along with other derivatives of varying chain lengths. The overall reaction produced terminal and internal olefins in the ratio 1:0.8 respectively. The dehydrogenation of polyethylene and its deconstruction was confirmed by NMR spectroscopy, Gel Permeation Chromatography (GPC) and Differential Scanning Calorimetry (DSC). The origin of C12 selectivity has been demonstrated by control experiments. The scope of the methodology was extended to post-consumer waste polyethylene which gave high conversion to value-added dodecene derivatives as a major product.
Keywords: Deconstruction; Homogeneous catalysis; ruthenium; Upcycling; Waste plastic

Scalable and sustainable reductive amidation of nitroarenes, nitroalkenes, and nitroalkyls with acyl saccharins in aqueous media - Khamkar, Sunil L.; Mohan, Rayala; Santhosh, J.; Shinde, Harish M.; Handore, Kishor L.; Mohan, S. Venkata; Reddy, D. Srinivasa (Communications Chemistry, 2025)
Amide bond formation is essential in both organic and medicinal chemistry, however, most existing methods present poor ecological efficiency. Here, we report a scalable and sustainable method for synthesizing N-substituted amides from nitroarenes, nitroalkenes, nitroalkyls, and acyl saccharin in aqueous media. This atom-efficient approach avoids column chromatography, offers high yield, and is compatible with various functional groups. It is applicable to synthesize Dispyrin, a bromopyrrole alkaloid, amide-based drugs, and agrochemicals, including paracetamol, with solvent and saccharin recycling. A comprehensive Life Cycle Assessment (LCA; ISO 14044) was conducted to evaluate the environmental impacts and sustainability of nine Active Pharmaceutical Ingredients (APIs) produced via Amidation Route (AR) and Saccharin Amidation Route (SAR). The study shows SAR methods reduce carbon footprints and environmental impacts compared to AR methods, being carbon-negative and resource-efficient. Additional reductions can be achieved through saccharin recycling and the integration of renewable energy sources, demonstrating saccharin-based processes potential to minimize environmental burdens in pharmaceutical synthesis.

Selective anodic transformation of glycerol with ZnCo 2 O 4 2D nanoplates: sustainable coproduction of carbon-negative green hydrogen and formic acid - Saha, Arindam; Murugiah, Vasantharadevi; Kollenteakathootu, Jayalakshmi; Gopinath, Chinnakonda S. (ACS Sustainable Chemistry & Engineering, 2025)
In the pursuit of sustainable green hydrogen production, the electrooxidation of abundantly available carbon-containing molecules at a significantly low voltage presents a promising pathway, helping to reduce the cost of hydrogen generation while simultaneously yielding value-added chemicals/fuels. In the current study, we report the template-free green synthesis of ZnCo2O4 directly on Ni-foam (NF), demonstrating anodic stability and bifunctional electrocatalytic activity toward alkaline (1 M KOH) glycerol oxidation over an extended duration of 230 h at 50 mA cm- 2. The catalyst's high electrochemical surface area contributes to its remarkable performance, enabling sustained high current density. Compared with monometallic (ZnO or Co3O4) oxides, ZnCo2O4 oxide reveals superior catalytic performance. The two-electrode electrolyzer setup (ZnCo2O4 oxide/NF || ZnCo2O4 oxide/NF) operates at a significantly low cell potential of 1.9 V to achieve 100 mA cm- 2 in 0.2 M glycerol, which is 180 mV lower than that of conventional 1 M KOH solution. The three-electrode setup achieved 1 A/cm2 current density at 1.907 V vs RHE. Both anodic and cathodic processes exhibit high Faradaic efficiency, achieving 98% efficiency for H2 and 90% selectivity toward formate generation, along with significant methanol production. This demonstrates efficient C-C bond cleavage capability with glycerol to predominantly C1-products. The electrocatalytic formate production from alkaline glycerol using ZnCo2O4 offers an energy-efficient pathway, facilitating carbon-negative green hydrogen generation, thus contributing to a cleaner and sustainable energy landscape.
Keywords: energy conversion; Formic acid; glyceroloxidation; green H-2; water electrolysis

Self-supported super-hydrophilic interconnected nanospikes and particles of MoS2-Ni3S2/NF with optimum d-band center for anion exchange membrane water electrolyzer - Kumar, Yogesh; Barik, Sidharth; Samudre, Nikhil S.; Kharabe, Geeta Pandurang; Chauhan, Inderjeet; Manna, Narugopal; Bhat, Suresh; Kurungot, Sreekumar (Advanced Sustainable Systems, 2025)
There is an imperative need for highly efficient electrocatalysts for cost-effective hydrogen production. Herein, a self-supported, hybrid composite as a bifunctional electrocatalyst is introduced. This is achieved by in situ growth of MoS2-Ni3S2 on nickel foam (NF), designated as MoS2-Ni3S2/NF, synthesized by a facile one-step hydrothermal synthesis method. MoS2-Ni3S2/NF exhibits low overpotentials of only 187 and 146 mV for OER and HER, respectively, to achieve a current density of 10 mA cm-2 in 1 M KOH. The practical application of the designed bifunctional electrocatalyst is verified by constructing the MoS2-Ni3S2/NF || MoS2-Ni3S2/NF symmetrical membrane electrode assembly (MEA) of 4 cm2 working area for the anion exchange membrane water electrolyzer. The system shows continuous electrolysis for the monitored 48 h duration. For OER, an optimum d-band center of -1.66 eV for the heterostructure is calculated from the Density Functional Theory (DFT) studies. The factors like the unique structure of the electrocatalyst, enhanced hydrophilicity, improved electrochemically accessible number of sites (ECASs), and optimum d-band center, are expected to be the primary contributors to the system's improved performance. Thus, the present finding unveils a straightforward synthesis approach for creating a stable electrocatalyst for advancing commercial water electrolysis in the realm of renewable electrochemical energy conversion.
Keywords: AEM; d-band center; electrolyzer; HER; OER

Shola: a 3D porous hydrophobic-oleophilic lignocellulosic material for efficient oil/water separation - Mondal, Keya; Advani, Kushagra; Ghosh, Snigdha; Shanmugnathan, Kadhiravan; Kulsi, Goutam; Sivaram, Swaminathan; Sen Gupta, Sayam (Journal of Materials Chemistry A, 2025)
Transitioning from the fossil fuel era to a sustainable future requires increasing adoption of high-performing renewable materials in industrial applications. Natural polymers derived from lignocellulosic materials are often considered more environmentally friendly than their petroleum-based synthetic analogs. Aeschynomene aspera, commonly known as Shola, has been found to be a large source of amorphous cellulose and a useful sorbent for the removal of oil from water. The Shola pith, the pure white inner stem, is rich in cellulose and has an exquisite three-dimensional and hierarchical porous architecture created by nature. The pith consists of about 70 wt% cellulose as the main chemical component, which is much higher than what is found in other lignocellulosic sources. In addition, the pith has about 12 wt% hemicellulose, 2-3 wt% pectin, 10 wt% lignin, 2.5 wt% wax, and 2 wt% protein as other chemical components. It was observed that water has a high contact angle (135 degrees) on the surface of the pith, while oil droplets instantly spread on the surface, indicating excellent hydrophobic-oleophilic properties. Further studies reveal that the Shola pith exhibits a fast and high sorption capacity of 40-60 g/g for various oils and organic liquids. Silicone oil shows a sorption capacity of about 166 g/g. When applied to oil-floating-over-water, the Shola pith exhibits high selectivity for oil over water; almost all oil on the surface could be removed, leaving no trace of oil on the water surface. The Shola pith can also efficiently separate oil from an oil-in-water emulsion. This behavior is unprecedented in natural sorbents. The used material sorbs a considerable volume of the oil even after the 7th cycle. Furthermore about 95% of sorbed oil could be recovered from the material by solvent extraction. This study reveals for the first time some of the unique and interesting properties of Shola, a widely found biomass native to the eastern parts of the Indian subcontinent, and opens up possibilities of exploiting it for valuable applications.

Steric hindrance modulated efficient thermally activated delayed fluorescence with non-linear optical, ferroelectric and piezoelectric properties - Dutta, Madhusudan; Chatterjee, Abhijit; Deka, Nilotpal; Tanwar, Riteeka; Mishra, Vishnu; Saha, Arindam; Mandal, Pankaj; Boomishankar, Ramamoorthy; Hazra, Partha (Chemical Science, 2025)
Multi-carbazole-based benzonitrile systems are efficient thermally activated delayed fluorescence (TADF) materials for organic light-emitting diodes (OLEDs). However, they suffer from low PLQY due to the large dihedral angle arising from steric crowding. Addressing this challenge, we demonstrate a potent strategy to engineer steric crowding in this work. To achieve our goal, we have designed three luminogens, namely, CzPHCN, tCzPHCN and Cz2CzPHCN based on phenanthrene-9,10-dicarbonitrile (PHCN), as an acceptor core to minimize the steric hindrance between the donor groups. Among the three luminogens, tCzPHCN exhibits a maximum PLQY of 86% and the highest RISC rate of 3.5 x 105 s-1, the underlying cause being the least dihedral angle of 45.72 degrees and suppressed intermolecular interaction due to the presence of the bulky tert-butyl group. Interestingly, our QM/MM calculations and experimental evidence suggest that the RISC process of both CzPHCN and tCzPHCN takes place via a hot exciton channel. Unlocking a new realm of applications, the unique non-centrosymmetric space group (Cmc21) of CzPHCN offers excellent SHG with a chi(2) value of 0.21 pm V-1 at 1320 nm. In addition to this, the molecule depicts good ferroelectric (PS = 0.32 mu C cm-2), piezoelectric energy harvesting (VOC = 2.8 V) and two-photon absorption properties.

Strategic design of a single-source precursor for in situ generation and integration of adherent species on Ni3S4 entangled-nanosheets for energy storage applications - Singh, Rahul; Thakur, Rohit; Sahu, Umasharan; Sahoo, Ramesh Chandra; Prasad, Bhagavatula L. V.; Matte, H. S. S. Ramakrishna (ACS Applied Nano Materials, 2025)
Synthesizing transition-metal chalcogenides (TMC) via a single-source precursor (SSP) route has shown great potential due to better reproducibility and control over stoichiometry, phase, and morphology. While the SSP converts into TMC, surfactants or coordinating species are essential to ensure dispersibility for further solution-based processing protocols. These additional species are typically highly toxic, difficult to remove, and adversely affect device performance. Here, as a proof of concept, design-induced in situ stabilized Ni3S4 (DiSNi) protocol demonstrates that strategic SSP design and optimized reaction conditions can facilitate directed chemical reactivity, gradually generating adhering species, which seamlessly integrate onto the metal chalcogenides, aiding the formation of stable dispersions without utilizing additional stabilizers. The proposed mechanism is validated by detailed strategic experiments and analysis, like X-ray photoelectron spectroscopy (XPS), accelerated dispersion stability measurements, and postsynthesis base treatment, which confirm the presence of in situ generated diethylammonium ion (DEA+) as the adherent and corroborate its role in dispersibility. The obtained Ni3S4 entangled-nanosheets are utilized to fabricate additive-free symmetric supercapacitors with organic electrolyte for charge storage over an extended potential window of 2.8 V and an energy density of 12.44 mu W h cm-2 at a power density of 0.42 mW cm-2. The devised DiSNi protocol showcases the importance of the SSP design for achieving multifunctionality. It is anticipated to have a broader impact on the role of careful design of SSP, making it an ideal contender for synthesizing transition-metal chalcogenides.
Keywords: dispersion stability; energy storages devices; low-boiling point solvents; nickel sulfide dispersions; organic electrolyte; single-source precursor; Supercapacitors

Supercooled liquid phases of luminescent zero dimensional metal halide hybrids - Kumar Das, Deep; Marayathungal, Jumana Hasin; Palakkolil, Athira; Sarma, Dhritismita; Khan, Akram Aadil; Kumar, M. Praveen; Kudlu, Ashwath; Choudhary, Mahendra; Hathwar, Venkatesha R.; Pujala, Ravi Kumar; Mahata, Arup; Kundu, Janardan (Journal of Physical Chemistry Letters, 2025)
Chemical design of metal halide hybrids (MHHs) with suppressed melting point (T-m) allows access to glassy phases from their liquid-melts. Thermal phase change (crystal-melt-glass) properties of glassy MHHs (with glass transition temperature T-g > room temperature) have been exploited for device applications. However, room temperature stable supercooled liquid (SCL) MHHs (with T-g < room temperature), originating from glass-SCL phase change, remain inaccessible. Here, a molecular design strategy is reported to access ambient stable, melt-processable, SCL multimetallic bromide hybrids (Mn2+,Cd2+; Mn2+,Zn2+; Benzyltributylammonium) with low T-g (15-16 degrees C), low T-m (90-100 degrees C), green luminescence, and high optical transparency. Structural, optical, thermal, and computational analyses highlight chemical design principles and support dopant (Mn2+) based luminescence. Rheological measurements confirm the SCL phase that shows thermal hysteresis and estimate relaxation time scales. This work provides a new material platform showcasing enhanced melt-processability for fabrication of moldable devices, unravelling chemical makeup-property correlation and expanding the material phase types of MHHs.

Surfactant-assisted tungsten oxide for enhanced acetone sensing and solar-driven photocatalysis: exploring the role of surfactants - Patil, Abhijeet P.; Patil, Suraj S.; Tamboli, Mohaseen S.; Damkale, Shubhangi R.; Nadargi, Digambar Y.; Nadargi, Jyoti D.; Mulla, Imtiaz S.; Suryavanshi, Sharad S. (RSC Advances, 2025)
Surfactants play a pivotal role in the kinetics of nucleation and accretion of nanoparticles in such a way that they serve as a template for the development of nanostructures, consequently influencing the morphology, dimensions, and other surface properties. Herein, we report the influence of cationic and anionic surfactants (CTAB, SDS, PVP and HMT) on the development of pristine WO3 nanostructures and their impact on gas sensing and photocatalytic properties of WO3. The various surfactant-assisted WO3 nanostructures were synthesized via a straightforward hydrothermal route and systematically analyzed using XRD, FESEM-EDAX, TEM/HRTEM, XPS, UV-Vis, and BET measurements. Gas sensing properties of various oxidizing and reducing gases revealed superior selectivity towards acetone. Among the various surfactant-assisted WO3, CTAB/WO3 exhibited an excellent response of 84.84% towards 100 ppm acetone at an optimal operating temperature of 300 degrees C. The CTAB/WO3 sensor exhibited a linear response to acetone at lower concentrations, showing a 4.8% response at 0.8 ppm, which delineates the threshold between healthy and diabetic breath acetone levels. At 1.8 ppm, the sensor recorded 8.1% response, aligning with diabetes values reported by National Institute for Occupational Safety and Health (NIOSH). Moreover, photocatalytic performance evaluations demonstrated a methylene blue degradation efficiency of 47.19% under natural solar irradiation. This work will motivate researchers in developing high performance acetone gas sensors and photocatalytic dye-degradation by the integration of appropriate surfactants in WO3 nanostructures.

Sustainable base-mediated chemical upcycling of poly (propylene carbonate) to β-hydroxy sulfides and oxides - Moyilla, Nageswararao; Padhi, Ganeshdev; Barsu, Nagaraju (Green Chemistry, 2025)
We present a cesium carbonate-mediated method to upcycle poly(propylene carbonate) (PPC) waste into beta-hydroxy sulfides, selenides, and phenoxides via selective thermal depolymerization. The process tolerates diverse nucleophiles, including those from multilayer plastics. Mechanistic studies support a cesium aryl thiolate-driven nucleophilic degradation. The beta-hydroxy products are easily functionalized, and the base is recyclable, offering a sustainable route for PPC valorization.

Sustainable biodiesel production: importance of feedstock resources and production methods - Mhetras, Nutan; Gokhale, Digambar (RSC Advances, 2025)
Biodiesel made from renewable feedstock can be considered as a renewable and sustainable alternative to fossil fuels. This review briefly covers the historical background on biodiesel and discusses the various renewable feedstock sources for biodiesel production. It also emphasizes the importance of not only the feedstock quality but also on biodiesel quality that satisfies the ASTM D6751 and EN 1421 standards. In addition, the review describes various methods for biodiesel production with major thrust on transesterification, which is the key process. It also highlights the use of different types of catalysts including acidic, basic, bi-functional, and enzymes in the transesterification reaction. The review concludes by emphasizing the importance of pursuing further research and development to address the challenges in developing low cost and eco-friendly processes for biodiesel production.

Sustainable isolation of cellulose nanofibers with superior crystallinity and thermal stability from Terminalia catappa L. fruit peel waste - Harsha, R.; Mol, A. P. Princy; Paul, Sharon; Badawi, Michael; Ajithkumar, T. G.; Rao, H. Jeevan; Parameswaranpillai, Jyotishkumar; Nair, Ajalesh B.; Begum, P. M. Sabura; Dominic, C. D. Midhun (Biomass Conversion and Biorefinery, 2025)
Turning agricultural waste into value-added products is a key focus of sustainable development. Herein, cellulose nanofibers (CNF) were extracted from the pericarp of Terminalia catappa L. for the first time. The CNF was extracted by chlorine-free pretreatment methods followed by oxalic acid hydrolysis (5 wt%) assisted with steam explosion. The prepared CNF were characterized by Fourier transform infrared spectroscopy (FTIR), solid-state 13C nuclear magnetic resonance spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), and thermogravimetric analysis (TGA and DTG). FTIR analysis confirmed the successful removal of lignin and hemicellulose during chemical treatment which was again validated by solid-state 13C NMR analysis. TEM image revealed that the diameter of the extracted nanofibers ranges from 14 to 18 nm. From XRD analysis, the crystallinity index of the CNF was 82%, while that of the raw sample was 62 %. The temperature at which the maximum degradation (Tmax) of CNF occurred was found to be 372 degrees C which is superior to that of the raw sample (334 degrees C). The extracted cellulose nanofibers were used to prepare cellulose paper, demonstrating a tensile strength of 1.1 MPa, indicating its potential suitability for biodegradable packaging applications.
Keywords: cellulose; Cellulose nanofiber; green synthesis; Waste to wealth

Synergistic improvement of narrow bandgap PbS quantum dot solar cells through surface ligand engineering, near-infrared spectral matching, and enhanced electrode transparency - Sharma, Anjali; Shinde, Dipak Dattatray; Mahajan, Chandan; Dambhare, Neha V.; Biswas, Arindam; Mitra, Anurag; Girade, Vrushali S.; Rath, Arup K. (ACS Applied Materials & Interfaces, 2025)
The tunability of the energy bandgap in the near-infrared (NIR) range uniquely positions colloidal lead sulfide (PbS) quantum dots (QDs) as a versatile material to enhance the performance of existing perovskite and silicon solar cells in tandem architectures. The desired narrow bandgap (NBG) PbS QDs exhibit polar (111) and nonpolar (100) terminal facets, making effective surface passivation through ligand engineering highly challenging. Despite recent breakthroughs in surface ligand engineering, NBG PbS QDs suffer from uncontrolled agglomeration in solid films, leading to increased energy disorder and trap formation. The limited NIR transparency of commonly used indium-doped tin oxide (ITO) electrodes and inadequate NIR radiation from commercially available solar simulators further compromise the true performance of NBG PbS QDs in solar cells. Here, we employ a hybrid ligand strategy based on inorganic cadmium halide and organic thiol molecules, leading to the partial substitution of surface Pb atoms with Cd heteroatoms. This hybrid ligand strategy substantially reduces undesired QD fusion in solid films, improving the photophysical and electronic properties. By modulating the thickness of the ITO layer and managing refraction loss through a ZnO layer coating, we improved NIR transparency to above 80%. We combine an NIR light source with a solar simulator to achieve near-ideal spectral matching for a broader range with standard AM1.5G illumination. Enhancements in surface passivation of QDs, improvements in NIR transparency of electrodes, and a spectral matched light source setup help us achieve solar cell power conversion efficiencies of 12.4%, 4.48%, and 1.37% under AM 1.5G, perovskite filter, and silicon filter illuminations, respectively. A record open-circuit voltage (V oc) of 0.54 V and short-circuit current density (J sc) of 38.5 mA/cm2 are achieved under AM 1.5G illumination. We attribute these advancements in photovoltaic parameters to the reduction in Urbach tail states and intermediate trap density originating from superior surface passivation of QDs.
Keywords: lead sulfide; ligand passivation; near-infrared; quantum dots; solar cell; tandem solarcell

Synthesis and concomitant polymorphs of green fluorescence protein chromophore-anthracene-based fluorescent analogue - Mali, Bhupendra P.; Dabke, Niteen B.; Dash, Soumya R.; Biswas, Anupam; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G. (Crystal Growth & Design, 2025)
Controlled variations in fluorescence properties hold significant promise for applications in optical sensors, bioimaging, and advanced display devices. However, constructing multicolor fluorescent systems remains a challenge. In this study, we demonstrate the development of multicolor fluorescence by generating polymorphs of a novel green fluorescent protein chromophore analogue, which exhibits distinct photoluminescence emissions in the solid state. The observed emission variations are attributed to differences in molecular conformation due to variations in pi-stacking interactions between the polymorphs. This offers a novel approach to designing materials with tunable fluorescence properties.

Synthesis and evaluation of novel aza-aromatics as dual 5-HT2A and 5-HT2C receptor agonists - Adhikari, Amit Singh; Yadav, Annu; Pandit, Soumen; Kumar, Suresh; Pandey, Vinay Kumar; Maurya, Arvind Kumar; Umrao, Deepmala; Chand, Diwan; Maity, Debalina; Gayen, Jiaur R.; Srivastava, Kinshuk Raj; Yadav, Prem N.; et al. (ACS Medicinal Chemistry Letters, 2025)
The 5-HT2A and 5-HT2C receptors are key therapeutic targets for CNS disorders. We investigated whether a nonhallucinogenic dual 5-HT2A/5-HT2C agonist could offer novel treatment potential. Large screening of in-house structurally diverse compounds revealed centhaquin, an FDA-approved hypovolemic shock drug, as a selective 5-HT2C agonist (EC50: 35 nM). We then synthesized 22 aza-aryl analogs with modified piperazine groups, and identified two dual agonists, 3ci and 3dh (EC50 < 1 mu M), with no 5-HT2B activity up to 10 mu M. Molecular docking highlighted critical interactions with Ser159 (5-HT2A) and Ser138 (5-HT2C) on the upper side of the orthosteric binding pocket. Pharmacokinetic studies in mice demonstrated that 3ci was rapidly absorbed in the plasma and brain (T-max = 0.08 h; C-max = 936.4 ng/mL plasma, 2446.8 ng/g brain). Both compounds (3ci and 3dh, 20 mg/kg, i.p.) triggered a head-twitch response but were less potent than the hallucinogenic control 2,5-dimethoxy-4-iodoamphetamine, suggesting a reduced hallucinogenic liability. These results highlight 3ci as a promising lead for developing 5-HT2A/2C dual agonists to treat CNS disorders.
Keywords: 5-HT2A; 5-HT2C; Centhaquin; GPCR; Head Twitch Response; Serotonin Receptor

Synthesis, characterization and theoretical investigations of the newly developed molecular salts of an anti-psychotic drug (Penfluridol) - Kenguva, Gowtham; Rout, Smruti Rekha; Kar, Ananya; Giri, Lopamudra; Mahapatra, Sanat Kumar; Shaikh, Tabrez R.; Baidya, Debjani; Shelke, Nikita; Dandela, Rambabu (Journal of Molecular Structure, 2025)
Penfluridol (PEN) is a clinically relevant antipsychotic medication used to treat schizophrenia; nevertheless, its bioavailability is limited due to its poor solubility. To address this issues, new molecular salts of PEN are being produced utilizing an array of GRAS (Generally Recognised AS Safe) salt formers such as oxalic acid (OXA), malonic acid (MAL), maleic acid (MAE), and an artificial sweetener (saccharin (SAC)). A variety of solid-state analytical techniques were used to identify and characterize the resulting molecular salts. Moreover, PEN and its novel salts' solubility were assessed using high-performance liquid chromatography (HPLC) and the data revealed that among all the adducts PEN.MAL exhibited a significantly higher solubility which is similar to 15 times more than the parent drug PEN. Furthermore, in order to enhance comprehension of the hydrogen bonding interaction, the Hirshfeld surface (HS), frontier molecular orbital (HOMO-LUMO), non-covalent interaction plots (NCIs), and electrostatic potential maps (ESP) investigations are discussed. Additionally, the stability of the synthesized adducts was evaluated over a 2-week period under accelerated humidity (90 % +/- 5 % RH, 40 +/- 1 degrees C) and it was observed that all the adducts demonstrated excellent stability. In light of the aforementioned observations, we expect that the latest discovery will be a superior alternative for refining and strengthening the pharmacological features of PEN.
Keywords: Anti-psychotic drug; Hydrogen bond; Liquid-assisted grinding (LAG); solubility

Synthesis, characterization, computational and biological evaluation of pyrazole hydrazones as promising anti-inflammatory agents - Deshmukh, Hemant S.; Adole, Vishnu A.; Frit, A. Alfind Paul; Mali, Suraj N.; Yasin, Haya Khader Ahmad; Patil, Bhausaheb N.; Janani, S.; Jagdale, Bapu S. (Scientific Reports, 2025)
In this study, two pyrazole-based hydrazone derivatives, 5-methyl-1-phenyl-4-(1-(2-phenylhydrazineylidene)ethyl)-1H-pyrazole (PMPH) and 1-(4-fluorophenyl)-5-methyl-4-(1-(2-phenylhydrazineylidene)ethyl)-1H-pyr azole (4F-PMPH), were synthesized and the structures of the compounds were elucidated through FT-IR, 1H and 13C NMR, and mass spectral methods. The anti-inflammatory potential was evaluated using the bovine serum albumin denaturation assay, with PMPH and 4F-PMPH showing maximum inhibition at 0.5 mg/mL, respectively, suggesting that fluorine substitution enhances bioactivity. Molecular docking studies against COX-II (PDB: 3LN1) revealed favorable binding energies of - 7.21 kcal/mol (PMPH) and - 8.03 kcal/mol (4F-PMPH). Molecular dynamics simulation of the best docked compound 4F-PMPH with COX-II (PDB: 3LN1) revealed a stable complex over a 100 ns simulation, supporting its potential as a promising inhibitor. In silico ADME analyses revealed pharmacokinetic behavior and drug-likeness. A comparative Density functional theory-based spectroscopic and electronic investigation was conducted using the B3LYP/6-31G(d,p) level of theory. Vibrational frequency analysis showed strong correlation between theoretical and experimental IR spectra. Frontier molecular orbital analysis, molecular electrostatic surface potential maps, Mulliken charges, electronic and global reactivity parameters were also studied. Besides, reduced density gradient, non-covalent interaction, electron localization function, and localized orbital locator maps were analyzed for both the compounds.
Keywords: Anti-inflammatory; Density functional theory; Drug design; Hydrazone; Pyrazole

Techno-economic analysis of an integrated membrane-based harvesting and effluent recycling strategy for microalgal biomass production in raceway ponds - Agarwalla, Ankit; Kumar, Vinod; Mohanty, Kaustubha (ACS ES&T Water, 2025)
Microalgae-based systems offer a sustainable route for biomass production and carbon dioxide (CO2) capture; however, their economic feasibility remains scale-dependent. This study presents a techno-economic analysis (TEA) of Monoraphidium sp. KMC4 cultivated in open raceway ponds (ORPs) using low-cost kaolin-based ceramic membranes integrated with a three-batch effluent recycling system. Four scenarios (S1–S4) were evaluated to assess the influence of production scale (1–100 ha) and electricity subsidies. Capital expenditure (CAPEX) and operating expenditure (OPEX) were quantified, and a sensitivity analysis was conducted for plant life, discount rate, biomass selling price, and utility and labor costs. Results show that small-scale systems with subsidies (S1) yield marginal profitability (net present value, NPV: $0.28 million), while unsubsidized small-scale systems (S2) remain unviable. Industrial-scale production (S4) demonstrated favorable economics with a unit biomass cost of $7.50 per kilogram, a payback period of 5.3 years, and an NPV of $145.78 million. The sensitivity analysis confirmed that the biomass selling price and utility costs are the most influential parameters that affect economic viability. Overall, the findings emphasize that economies of scale, process optimization, and resource recovery are key to widespread adoption and the feasibility of algae-based systems.

Thin-film approach for scalability and enhancement of solar hydrogen production with CNT integrated Ce-doped-TiO2 composite in direct sunlight - Vijayarengan, Preethi; Maria, Anthony Raja; Ashadevi, K. S.; Nalajala, Naresh; Gopinath, Chinnakonda S. (Materials Today Catalysis, 2025)
<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">Solar hydrogen production by photocatalysis has long been considered as an important energy option. Whichever photocatalyst succeeds, methods should be available to scale-up in a most sustainable and cost-effective manner, and the present work addresses this specific issue. In the present study, Ce-doped in the TiO<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> lattice (Ce-TiO<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">) and the same integrated with CNT (CNT-Ce-TiO<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">; (CCT)) composite was synthesized and characterized. Current study demonstrates the synergistic integration of Ce-TiO₂ as a light absorber and charge generator with CNTs as efficient charge separation at heterojunctions as well as charge transporter in a thin-film configuration (lab-scale (4.7 cm<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; top: -0.5em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">), bench-scale (500 cm<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; top: -0.5em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">)). Improved H<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> generation under direct sunlight demonstrated in thin film form, than in particulate suspension, is attributed to efficient light absorption, particularly for electron-hole pair separation and their dispersion to redox sites. Additionally, the role of the binder is highlighted for improving H<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> yield and the sustainability of the thin-film form of photocatalyst. ∼200 mg (1 g) CCT coated over 500 cm<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; top: -0.5em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> (2500 cm<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; top: -0.5em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">) photocatalyst produced 21.6 mmol/h (102 mmol/h) H<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> in sunlight. Present results provides a proof of concept that the thin film form of photocatalyst displays, at least 10 times, higher H<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> yield than its powder counterpart, depending on the measurement conditions. A non-linear enhancement in H<span style="box-sizing: border-box; margin: 0px; padding: 0px; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif;">2<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> yield with small and large area thin-film indicates complex underlying factors and highlights the scope for further improvements.

Total biocatalytic synthesis of capsaicinoids using ferulic acid: a versatile two-step strategy for natural product diversification - Khobragade, Taresh P.; Giri, Pritam; Patil, Mahesh D.; Joo, Sangwoo; Cho, Sunga; Kim, Yechan; Ghosh, Rohan; Jeong, Sanghun; Maeng, Minyeong; Song, Min-Ho; Park, Jeong-Min; Lee, Eun Ho; et al. (Angewandte Chemie-International Edition, 2025)
The wide-ranging application of capsaicinoids, the active compounds in chili peppers, has driven increasing interest in the development of sustainable production strategies. However, capsaicinoid synthesis remains a challenge. The objective of this pioneering study is to report the total biocatalytic synthesis of structurally diverse capsaicinoids from bio-based ferulic acids. An X-ray crystallographic study elucidated the structural basis for the exceptional potential of a novel transaminase from Phaeobacter porticola (PPTA) to transform the highest ever reported concentration of vanillin (100-200 mM) to vanillylamine, with >99% conversion and modest conversion ranging from 48% to 79% for 300 to 500 mM substrate. Using PPTA in tandem with phenolic acid decarboxylase (PAD) and aromatic dioxygenase (ADO) further enabled the direct synthesis of vanillylamine from ferulic acid with >99% conversion. Furthermore, the integration of a multi-enzymatic cascade with carboxylic acid reductases (CARs) successfully synthesized structurally diverse capsaicinoids via amide bond formation between vanillylamine and free fatty acids, with excellent conversions ranging from 72% to >88%. A 50-mM enzymatic reaction afforded 95% and 80% conversion of vanillylamine and capsaicin, respectively.
Keywords: Capsaicinoids; Carboxylic acid reductase; Transaminase; Vanillylamine

Towards efficient conversion of sucrose to 1,2-propanediol selectively over Cu-La on activated carbon support - Anilan, Anusree Elavanaparambil; Sreekantan, Sreejith; Racha, Arundhathi; Marimuthu, Banu (Biomass Conversion and Biorefinery, 2025)
In this study, we investigated the conversion of sucrose to 1,2-propanediol (1,2-PDO) using various Cu-La metals supported on activated carbon (AC), a versatile support known for its hydrophobicity and high surface area. Among the catalysts tested, 6% Cu-20% La/AC demonstrated the highest activity, achieving a 72% yield of 1,2-PDO under optimal reaction conditions of 200 degrees C, 40 bar H2, and 6-h reaction time. Comparative studies using cellulose, sucrose, glucose, and fructose as substrates identified sucrose as the most favorable feedstock for 1,2-PDO production. Detailed catalyst characterization (XRD, TEM, FE-SEM, TPR, TPD, XPS) revealed that the high dispersion, presence of metallic copper, and synergy between Cu and La, along with the presence of optimal acidic and basic sites, were responsible for the catalyst's high selectivity of 1,2-PDO. Additionally, the effect of different supports, including HY, NaY, HZSM-5, NaZSM-5, gamma-Al2O3, and AC, on sucrose conversion was examined, with AC showing superior performance. The catalyst's reusability was also assessed.Graphical abstractInvestigation of Cu-La metals supported on activated carbon for the catalytic conversion of sucrose to 1,2-propanediol, with an emphasis on choice of support, feedstock selection, catalyst performance, and stability under optimized reaction conditions.
Keywords: 1; 2-Propanediol; Biomass conversion; Biomass-to-chemicals; Hydrogenation

Towards improved activity and stability in RWGS reaction: Dispersed copper in mesoporous alumina matrix as a strategy for enhanced performance - Saju, Simi; Rajendran, Sivaraj; Oztas, Ulviye; Ruiz, Sergio Carrasco; Reina, Tomas Ramirez; Ghosh, Biplab; Sree, Sreeprasanth Pulinthanathu; Meena, Raghavendra; Li, Guanna; Bobadilla, Luis F.; Vinod, Chathakudath P.; Mathew, Thomas; et al. (Chemical Engineering Journal, 2025)
The development of highly performing Cu-based catalysts with high dispersion of Cu species in nanocrystalline form on a suitable oxide support is significant in reverse water gas shift (RWGS) reaction. We report a simple and robust one-pot sol-gel synthesis of mesoporous Al10-xCuxOy (m gamma-Al10-xCux-SG) catalysts with Cu species in a highly dispersed nanocrystalline form in the gamma-Al2O3 matrix and its high catalytic performance in RWGS reaction. The lack of long range structural order of copper species in m gamma-Al10-xCux-SG catalysts evidenced from Cu-K edge extended X-ray absorption fine structure (EXAFS) studies illustrates the fine distribution of copper species in mesoporous gamma-Al2O3 lattice. Activity study revealed that m gamma-Al10-xCux-SG catalysts showed significantly high CO2 conversion to CO and excellent catalytic stability compared to gamma-Al10-xCux-I prepared by conventional impregnation method. Mesoporous Al9Cu1 (m gamma-Al9Cu1) displayed a CO2 conversion of 45 % at 500 degrees C, which is about 2.8 times higher activity than conventional gamma-Al9Cu1-I catalyst with almost same Cu loading as that of m gamma-Al9Cu1 catalyst. Stability study at 500 degrees C over a period of 50 h revealed that m gamma-Al10-xCux-SG catalysts at low Cu loading (m gamma-Al9.9Cu0.1) showed excellent catalytic stability. The strong copper-alumina interaction in m gamma-Al10-xCux-SG catalysts with enhanced number of active sites at the copper-alumina interface as evidenced from field emission scanning electron microscope (FESEM), high-resolution transmission electron microscope (HRTEM), H2-temperature programmed reduction (H2-TPR), X-ray photoelectron spectroscopy (XPS), electrochemical characterization, and Cu-K edge EXAFS analysis enhances the activity and stability of the catalyst. Density functional theory (DFT) studies and the Operando DRIFTS-MS analysis of RWGS over m gamma-Al9Cu1 catalyst revealed that the mechanism of RWGS reaction to CO formation on m gamma-Al10-xCux-SG catalysts is preceded through the formation of a hydroxycarbonyl (OCOH) intermediate. The present synthesis strategy provides an opportunity for producing Cu-based catalysts with further enhanced activity and stability in RWGS reaction by suitable modification of the catalyst.

Transcriptome analyses reveal TaWRKY41 as a potential candidate governing spot blotch resistance in wheat - Dayama, Bhakti R.; Mahadik, Varsha A.; Somani, Deepika; Shinde, Balkrishna A.; Kondhare, Kirtikumar R.; Karthikeyan, Muthukumarasamy; Kadoo, Narendra Y. (Physiology and Molecular Biology of Plants, 2025)
Spot blotch disease caused by Bipolaris sorokiniana poses a significant threat to wheat production. Cultivation of disease-resistant wheat genotypes appears to be the most practical approach to mitigate the impact of this devastating disease. However, the molecular responses of wheat plants during spot blotch disease progression remain poorly understood. This study employed RNA-sequencing to unravel the spatiotemporal molecular events underlying the resistance mechanism in the spot blotch susceptible and resistant wheat genotypes. This study further provides a comprehensive overview of differentially expressed transcripts through functional analysis and transcription factor identification, elucidating the biological mechanisms governing wheat-B. sorokiniana interaction. In the resistant genotype, the expression of one of the key transcription factors, TaWRKY41, was significantly induced upon pathogen inoculation. Computational studies, electrophoretic-mobility shift assay, and yeast one-hybrid assay confirmed the interaction of the recombinant TaWRKY41 protein with W-box elements present in the promoters of plant defense-related genes. Furthermore, co-expression network analyses identified downstream genes positively correlated with TaWRKY41, providing insights into their probable involvement in the defense response. Overall, our investigation suggests that TaWRKY41 contributes to spot blotch resistance in wheat. This knowledge can help develop new disease-resistant wheat varieties.
Keywords: Plant defense; plant-pathogen interaction; TaWRKY41; Transcription factors; Transcriptomics

Understanding the structural characteristics of modified ceramic hollow fiber oxygen transport membranes through in silico tomography simulation study - Jogdand, Shunottara M.; Sharma, Jyoti; Khilari, Rushikesh S.; Mahajan, Digvijay P.; Patil, Prashant; Pol, Harshavardhan V.; Torris, Arun; Agrawal, Ravi; Kharul, Ulhas K.; Devi, R. Nandini (ACS Applied Materials & Interfaces, 2025)
Design and development of integrated membrane reactor systems are gaining attention as a sustainable solution capable of performing multiple functions in a single reactor. Membrane reactors made of mixed ionic-electronic conduction materials dosing pure O to the reactions can be exploited for various catalytic processes. In this case, micro- and macrostructures of the membrane surface play a significant role in the permeation performance of membranes, and understanding these parameters prior to scaling up to modules is imperative. Here, 3D X-ray tomography imaging, a versatile nondestructive instrumental technique, is used in understanding the structural behavior of the membrane walls at different structural alignments, leading to anticipation of fouling areas upon assembling membrane reactors. La0.6Sr0.4Co0.2Fe0.8O3-delta hollow fiber membranes are fabricated by the phase inversion method and further modified by the optimized acid etching technique. In silico simulations on different morphologies before and after surface modifications are carried out under varying flow rates at nonambient temperatures to mimic real experimental conditions. Critical parameters such as gas velocity, pressure exerted on cavity walls, and strain, dictating structural integrity of the fibers under experimental conditions, were evaluated. As a result of the assessment, the surface-modified structural morphology with finger-like cavities initiating from the inner wall of the membrane was found to be robust. Increase in the pore size, nonuniform pore size distribution, and irregular and interdigitated cavities formed in outer fingered membranes after multiple surface treatments led to an similar to 5 fold increase in the average pressure exerted at the cavity walls when compared to inner fingered membranes. Strain profile generated for inner fingered membranes shows homogeneous distribution of strain for the applied stress throughout the 3D geometry of the membrane. This detailed structural analysis of the membrane will help in building a more robust and efficient system for scale-up applications.
Keywords: 3D X-ray tomography; in silico simulation; oxygen transport membranes; perovskite; phase inversionmethod

Underutilization of India’s trained science and technology workforce: Impact on gender disparity - Jugran, Arun K.; Sardana, Neha; Fatima, N. Nishad; Maheshwary, Sugandha; Sengupta, Durba; Chakravorty, Nishant (Proceedings of the Indian National Science Academy, 2025)
The growing STEM workforce of India faces remarkable underutilization, mostly among women and early-career researchers. A survey was conducted among 106 research professionals showed that 46% of the respondents experienced career breaks while only 20–22% perceived sufficient employment opportunities across educational levels. Gender disparity has become a remarkable, associated factor, influenced by and perpetuating the underutilization of the workforce, shaped by career interruptions associated to marriage, childbirth, and societal norms, which disproportionately affect 65% of women respondents. While over 50% respondents showed their interest in developing entrepreneurship, awareness of government schemes such as Startup India and Skill India remains inadequate. The findings from the study supports the short-term actions like childcare support and flexible re-entry policies, medium-term incorporation of entrepreneurship programs with scientific careers, and long-term development of R&D through increased investment and mentorship programs. Addressing systemic and gender-based obstacles is vital for optimizing scientific workforce and promoting development driven by innovation in India. Additionally, the promotion of scientific entrepreneurship and start-up schemes is essential for boosting research sector growth. Addressing the systemic barriers and supporting gender equity in science and academia can help India fully leverage its qualified STEM talent.

Unified photoredox-catalyzed aerobic oxidative dynamic kinetic asymmetric transformation for C-N atropoisomers mediated by chiral organophosphites - Saikia, Pinku; Aarthika, M.; Bhattacharjya, Ayantika; Maity, Susmita; Bajpai, Priyam; Bera, Asish; Saha, Arindam; Gonnade, Rajesh G.; Vanka, Kumar; Maity, Pradip (Organic Letters, 2025)
The synthesis of anilides with a chiral C(=O)-N axis has relied on direct installation of the chiral C(sp2)-N(sp2) bond or enantioselective modification of the peripheral groups. However, these methods are constrained by the size and type of functional groups compatible with each strategy. Herein, we report a dynamic kinetic asymmetric transformation (DYKAT) for the aerobic oxidation of iminium ions to access C(=O)-N axial chirality that addresses those limitations. Furthermore, it eliminates the need for any auxiliary functional groups, which enables us to develop a unified method for the synthesis of atroposelective isoquinolone, lactam, and amide.

An unique microwave-assisted approach for synthesis of nanosized Fe3O4 as a catalyst in transfer hydrogenation of furfural - Bhatkar, Akash; Yadav, Akash; Gehlot, Bhavika; Rathod, Rutik; Mane, Samruddhi; Gawande, Vaishnavi; Bhosale, Hrtivik; Raja, Thirumalaiswamy; Bhatte, Kushal D. (Research on Chemical Intermediates, 2025)
In this manuscript, we report an unique, one pot, one step synthesis of Fe3O4 nanoparticles. The protocol for synthesis of nanosized Fe3O4 was developed using only Benzyl Amine and Fe(II)acetate precursor via microwave route. Microwave route enables the synthesis of Fe3O4 nanoparticles in short duration and eliminates the need of several chemicals. These salient features make the entire synthetic process environment benign as per green chemistry principles. The morphology and other properties of synthesized nanoparticles were studied by using X-ray diffraction (XRD), X-ray photoelectron spectroscopy analysis (XPS), Raman spectroscopy, Field Emission Scanning Electron Microscopy (FE-SEM), and High-Resolution-Transmission Electron Microscopy (HR-TEM). As-synthesized Fe3O4 nanoparticles exhibit efficient catalytic transfer hydrogenation of furfural using isopropanol as the solvent and hydrogen source, and provide furfuryl alcohol in good yield. This nanosized Fe3O4 was easily removable using magnet and exhibits good reusability. It is observed that acidic-basic sites of nanosized Fe3O4 play a vital role in catalytic transfer hydrogenation reaction.
Keywords: catalytic transfer hydrogenation; Furfural to furfuryl alcohol; green synthesis; Magnetically separable catalyst; Nanosize Fe3O4

Unlocking enhanced redox dynamics: the power of a bifunctional catalytic zinc phosphide interface in full cell and pouch lithium-sulfur batteries - Das, Anoushka K.; Yadav, Poonam; Verma, Tushar S.; Marulasiddappa, Thripuranthaka; Krishnamurty, Sailaja; Shelke, Manjusha V. (ACS Applied Materials & Interfaces, 2025)
Lithium-sulfur (Li-S) batteries face significant challenges, such as polysulfide dissolution, sluggish reaction kinetics, and lithium anode corrosion, hindering their practical application. Herein, we report a highly effective approach using a zinc phosphide (ZnP2) bifunctional catalyst to address these issues. The ZnP2 catalyst effectively anchors lithium polysulfides (LiPSs), catalytically reactivates them, and enhances lithium-ion diffusion. Utilizing a ZnP2-modified separator in a Li-S half-cell achieves an impressive initial capacity of 1145.4 mAh g-1, retaining 954 mAh g-1 and 99.8% Coulombic efficiency after 100 cycles, compared to the pristine separator. The underlying reaction mechanisms are thoroughly investigated through post-mortem analyses and density functional theory (DFT) calculations. Moreover, a Li-S full cell with an E/S ratio of 10 mu L mg-1 demonstrates stable cycling performance, achieving an initial capacity of 797.5 and 534 mAh g-1 after 100 cycles at 0.1C, with a negative-to-positive mass ratio of 3:1. Additionally, the real-world feasibility of lightweight and flexible Li-S pouch batteries with ZnP2-modified separators is explored, showing a stable performance over 100 cycles at 0.1C with 80% capacity retention. This engineered separator can be integrated with advanced sulfur cathodes to create high-energy-density, stable Li-S batteries for commercial applications.
Keywords: catalytic interlayer; full cell; lithium dendrite; lithium sulfur battery; polysulfide shuttling; pouchcell

Unravelling chain confinement and dynamics of weakly entangled polymers in one component nanocomposites - Kruteva, M.; Monkenbusch, M.; Sharma, A.; Allgaier, J.; Hoffmann, I.; Rosi, B.; Dulle, M.; Porcar, L.; Matsarskaia, O.; Richter, D. (Soft Matter, 2025)
Structure and dynamics of polymer chains grafted to a nanoparticle (NP) surface in one component nanocomposites (OCNC) are investigated by small angle scattering (SAXS, SANS) and neutron spin echo (NSE). The OCNC were realized by self-assembly of block-copolymers and subsequent cross-linking of the core. The sizes of the resulting NPs were narrowly distributed. Owing to equal core and shell volumes the melt structure is that of a concentrated colloidal dispersion of cores. The melt structure could be reasonably well described by a Percus-Yevick structure factor. In order to access more deeply the dynamics, three differently labeled materials with labels at the inner- or outer part and the whole graft were studied. The experimental data were evaluated in terms of models allowing for site dependent friction. For this purpose, the Langevin equation containing a friction profile was solved and the dynamic structure factor in terms of its eigenvalues and eigenvectors was compared to the data. The evaluation shows increased friction towards the grafting points. In addition, topological restrictions of motion due to the dense arrangements of micellar cores and the presence of neighboring chains were considered and compared with those of a corresponding melt. Assuming homogenous relaxation of all grafts did not yield a satisfactory data description, but rather at least two differently relaxing chain ensembles had to be considered.

Unravelling the Cu-Co nanoparticle synergy over Ceria-Zirconia support toward efficient reverse water gas shift (RWGS) conversion under H2 lean conditions - Jagtap, Anuradha Vijay; Bamnia, Mahesh Kumar; Maibam, Ashakiran; Bajpai, Jyotsna Paliwal; Gupta, Sharad; Thomas, Sharon K.; Dabke, Niteen B.; Vinod, C. P. (Chemical Engineering Journal, 2025)
CO2 emissions leading to global warming and environmental and socio-economic issues have propelled the research community to develop technologies capable of capturing and converting CO2 into valuable products. Controlling the selectivity toward platform molecules like CO, methanol, or methane is a fundamental challenge in CO2 hydrogenation. Supported cobalt nanoparticles are known for hydrocarbon production through FischerTropsch (FT) reaction, and Cu-based catalysts are known for reverse water gas shift (RWGS) reaction. Here, we show that d-band centre can be carefully modulated by making bimetallic combinations of Cu and Co for a highly active RWGS catalyst. An oxygen vacancy-rich nanostructured ceria-zirconia (CZ) support with Cu nanoparticles (2 wt%) modified with as low as 0.05 wt% Co shows excellent conversion for CO2 hydrogenation and selectivity for CO below 500 degrees C. The optimized catalyst shows CO2 conversion even under hydrogen lean conditions (H2/ CO2 ratio 0.5:1), with a breakthrough rate of 206023 mmol/gmetal/h for CO at 600 degrees C, having H2 utilization of 80% for the RWGS process.
Keywords: Bimetallic catalyst; Ceria-zirconia; CO 2 hydrogenation; Cobalt catalyst; Copper catalyst; Reverse water gas shift (RWGS); synergistic effect

Upcycling solid wastes: using abundant egg shell wastes for the greener production of lactic acid under ambient conditions - Sreekantan, Sreejith; Sudhakaran, Amitha Kalappurakkal; Marimuthu, Banu (Journal of Environmental Chemical Engineering, 2025)
In this study, we explore a sustainable approach to repurposing eggshell waste as a catalyst for the conversion of biomass-derived sucrose, sugar syrup, xylan, and cellulose into lactic acid, a chemical in high demand. Currently, lactic acid is industrially produced using lactic acid bacteria (LAB), which require precise pH control and temperature maintenance, complicating their application. Our work demonstrates a one-pot synthesis of lactic acid using calcined eggshells in an aqueous medium via simple thermal treatment. Comprehensive characterization of the eggshell catalyst was carried out using techniques such as XRD, BET, FT-IR, FE-SEM, XPS, and TGA, revealing that calcination above 700 degrees C transformed the eggshell into CaO, drastically altering its morphology and enhancing its basicity. At 200 degrees C, using 70 wt% of catalyst for 1 h, we achieved a remarkable 92 C-mol% lactic acid yield with excellent carbon balance. The increased basicity played a key role in selectively driving lactic acid production. Our approach offers a green, sustainable solution with significant implications for future research in valorizing waste materials and advancing bio-based chemical production.
Keywords: Biomass; Lactic acid; Sustainability; Waste egg shell; Waste-to- chemicals

Utilizing nature's endowment: artificial leaf concept for methane activation to C-C coupled ethanol or ethylene - Kanungo, Subhashree S.; Mishra, Abhaya Kumar; Avani, Mangaladasan J.; Bajpai, Himanshu; Salgaonkar, Kranti N.; Javaregowda, Bharathkumar H.; Gopinath, Chinnakonda S. (Sustainable Energy & Fuels, 2025)
Methane activation (MA) to platform chemicals under ambient conditions still remains an open challenge to be fully realised. The present work shows the fabrication of CeVO4 quantum dots (CV-QDs) by a bottom-up approach; they are assembled from Ce3+ and metavanadate ions, and structurally and electronically integrated into the micro-/meso-pores of TiO2 (CV-QD-TiO2 (CVT)), demonstrating the conversion of MA to ethanol/ethylene by visible light-driven photocatalysis. CV-QDs in confined pores modify the quantum confinement effects and are characterized by physicochemical methods. The current synthetic strategy is potentially scalable and results in sub-quadrillion heterojunctions in a 1 mg CVT photoanode spread over 1 cm2. MA with CVT under one-sun conditions demonstrates similar to 100% selectivity to ethanol, yielding 4.36 mu mol h-1 cm-2, with a solar-to-fuel efficiency (STFE) of 0.56. Further, by employing a co-catalyst, significant STFE (5.08) and yield (39.5 mu mol h-1 cm-2) are achieved selectively towards ethylene. A deliberate addition of methanol increases the rate of ethanol production by 17.2 times, indicating that the methyl-methoxy interaction is the origin of C-C coupling. Weight is normalized to a gram of CV-QDs in a large area CVT photoanode to yield 109 mmol h-1 gCV-QD-1 of ethanol and 988 mmol h-1 gCV-QD-1 of ethylene. Enhanced activity and selectivity towards the C2-product is attributed to band-edge modulation and trillions of heterojunctions, which in turn facilitate charge separation and charge transfer for effective charge utilisation at redox sites.

Valorization of avocado peel waste: extraction and characterization of cellulose nanofibers for multifunctional applications - Varsha, P. V.; Neenu, K. V.; Begum, P. M. Sabura; Hounfodji, Jean Wilfried; Sankar, Sameera; Muraleedharan, Sneha; Kamath, Anjali N.; Ajithkumar, T. G.; Parameswaranpillai, Jyotishkumar; Midhun, Dominic C. D. (Biomass Conversion and Biorefinery, 2025)
This study explored the utility of underutilized avocado peels for extracting cellulose nanofibers (CNFs). Mild oxalic acid hydrolysis assisted by steam explosion was employed after alkali hydrolysis and chlorine-free bleaching to prepare cellulose nanofibers. The structural, atomic, and elemental features of the extracted fibers were studied using Fourier transform infrared spectroscopy (FTIR), 13C solid-state nuclear magnetic resonance (13C NMR) spectroscopy, and energy dispersive X-ray (EDAX) analysis, respectively. The crystallinity index of the nanofibers was 87%, which was 53% greater than that of the crude sample. The elution of hemicellulose and lignin was evident from the scanning electron microscopy (SEM) images, and the nanofibers had a fiber diameter of 30–82 nm according to the transmission electron microscopy (TEM) analysis. The applied chemical treatment also elevated the thermal stability of the fibers. The extracted fibers can be applied in numerous fields, including electronics, packaging, automobiles, biomedicine, and cosmetics.

Vat-based 3D-bioprinted scaffolds from photocurable bacterial levan for osteogenesis and immunomodulation - Waidi, Yusuf Olatunji; Wagh, Vasudev S.; Mishra, Shivangi; Jhunjhunwala, Siddharth; Dastager, Syed G.; Chatterjee, Kaushik (Biomacromolecules, 2025)
Emerging techniques of additive manufacturing, such as vat-based three-dimensional (3D) bioprinting, offer novel routes to prepare personalized scaffolds of complex geometries. However, there is a need to develop bioinks suitable for clinical translation. This study explored the potential of bacterial-sourced methacrylate levan (LeMA) as a bioink for the digital light processing (DLP) 3D bioprinting of bone tissue scaffolds. LeMA was successfully synthesized, characterized, and used to fabricate 3D-bioprinted scaffolds with excellent printability and physicochemical properties. In vitro studies demonstrated superior cytocompatibility of 15% w/v LeMA gels compared to 20% gels. 15% LeMA gels supported osteogenic differentiation , as evidenced by alkaline phosphatase activity and mineral deposition by MC3T3 pre-osteoblasts. Importantly, the LeMA hydrogels positively modulated the macrophage phenotype, promoting the expression of the anti-inflammatory marker CD206. These findings suggest that 3D-printed LeMA scaffolds can create a favorable microenvironment for bone regeneration, highlighting their potential for tissue repair and regeneration applications.

Water-driven modulation of multiresponsive properties in acylhydrazone-based crystals - Manoharan, Deepak; Bhowmik, Aritra; Mishra, Manish Kumar; Ghosh, Soumyajit (Chemical Communications, 2025)
A pyrene-substituted acylhydrazone (PyAc) crystal undergoes a water-driven transition from elasticity to thermoplastic bending. The hydrated crystal remains two-dimensional (2D) elastic until heating, after which it becomes brittle and bent upon dehydration. While the hydrated crystal is non-photoresponsive, the anhydrous form exhibits photomechanical bending due to favorable E-Z photoisomerization. These distinct properties, governed by solvent channels, molecular packing, and non-covalent interactions, demonstrate PyAc's potential for smart actuators and photoswitchable devices.

Zincke-derived viologen covalent organic framework as a high-performance cathode for aqueous zinc-iodine batteries - Das, Gobinda; Shivade, Rajkiran; Pandey, Priyanshi; Varghese, Sabu; Rajput, Nitul; Matouk, Zineb; Martinez, Jose Ignacio; Straubinger, Rainer; Benyettou, Farah; Gandara, Felipe; Olson, Mark A.; Aouad, Samer; et al. (Small, 2025)
Aqueous zinc-iodine (Zn-I2) batteries are among the most promising energy storage technologies, offering high energy density, low cost, and intrinsic safety. However, their practical deployment is hindered by the polyiodide shuttle effect, leading to rapid capacity fading and poor cycling performance. This work demonstrates the application of a crystalline viologen-based covalent organic framework (TAB-DNP-BP COF), synthesized via a one-pot Zincke reaction, as an efficient iodine host material. The cationic backbone of the TAB-DNP-BP COF effectively confines iodine (I2) species and electrostatically traps polyiodides, suppressing their migration and protecting the zinc anode. Zinc-iodine batteries assembled with an I2-enriched TAB-DNP-BP COF (TAB-DNP-BP COF@I2) cathode deliver a high specific capacity of 337 mAh g-1 at 0.5 C, surpassing the performance of most reported COF-, MOF-, and cage-based systems, while exhibiting excellent cycling stability over 5000 cycles. This work highlights the potential of ionic COFs for stabilizing iodine chemistry and offers a promising strategy toward the development of high-performance, durable aqueous Zn-I2 batteries.
Keywords: iCOF; iodine confinement; viologen; zinc-iodine batteries; Zincke reaction

Zn(ii)-metallo-photoantibiotics: experimental and computational approach identifying a therapeutic role for antibacterial and antibiofilm applications - Kushwaha, Rajesh; Kumari, Sangeeta; Mishra, Arya; Upadhyay, Anjali; Rai, Archana; Nayak, Malay; Mukherjee, Sudip; Banerjee, Samya (Chemical Communications, 2025)
The antibacterial profiles of curcumin-based novel Zn(ii)-metallo-photoantibiotics against E. coli and B. subtilis are reported. In silico studies indicated their ROS generation capacity and binding interaction with bacterial proteins. Therapeutic results indicated the advantages of these Zn(ii)-metallo-photoantibiotics in antibacterial photodynamic therapy.

2,6-Dioxabicyclo[3.3.1]nonan-3-ones: from natural product treasure troves to synthetic triumphs - Choudhury, Utkal Mani; Das, Pragna Pratic; Mohapatra, Debendra Kumar (RSC Advances, 2026)
2,6-Dioxabicyclo[3.3.1]nonan-3-ones represent a structurally captivating and biologically potent class of natural products. This review comprehensively chronicles the discovery, isolation, and synthetic evolution of 2,6-disubstituted THP containing diverse bridged bicyclic lactone derivatives. Spanning over three decades of research, we present a chronological survey of naturally occurring THP-fused lactones highlighting their origins, structural diversity, and the synthetic ingenuity employed to construct these challenging frameworks. Emphasis is placed on oxa-Michael addition, tandem isomerization followed by C-O and C-C bond forming reaction, Prins reactions, and ring-closing metathesis each offering unique strategic advantages. Particular attention is paid to the stereochemical complexity and regioselectivity challenges inherent in assembling the densely functionalized polyol systems of these compounds. The purpose of this review is to offer a comprehensive introduction for those new to the field, while also spotlighting the latest exciting advancements in the field.

Coupled computational fluid dynamics-population balance model approach for investigating effect of breakage, coalescence, and interfacial forces in continuous emulsification using static mixers - Salunkhe, Neha Sudhakar; Dastane, Gaurav; Mali, Chaitanya R. (Industrial & Engineering Chemistry Research, 2026)
This study employs a coupled CFD-PBM framework to investigate the effects of breakage and coalescence kernels as well as interfacial force models on droplet dynamics in turbulent liquid-liquid dispersions. An Euler-Euler two-phase model integrated with the population balance model was used to evaluate the influence of turbulence models and breakup-coalescence kernels on droplet formation. The role of interfacial forces, including drag, lift, and turbulent dispersion, was systematically assessed with respect to interfacial area concentration, dispersed phase volume fraction variation, turbulent dissipation rate, Sauter mean diameter (d 32), and droplet size distribution. Through sensitivity analysis, an optimized CFD-PBM model was developed, capable of accurately predicting droplet dynamics. The predicted d 32 showed excellent agreement with the measured experimental data, with a deviation of approximately 0.2% relative to the reported values. Incorporating the lift force improved the prediction of dispersed phase volume fraction by approximately 6.06%, while the inclusion of the turbulent dispersion force enhanced the phase redistribution and increased the local turbulent dissipation rate in the initial mixing zone by nearly 4.68%, thereby promoting droplet breakage. Furthermore, spectral analysis of velocity time-series data using the fast Fourier transform revealed a -5/3 slope in the energy spectrum, confirming that the simulations captured the inertial subrange of turbulence.

Dual-functional phosphomolybdic acid-polypyrrole-ionic liquid nanocomposites for energy storage and hydrogen evolution: experimental and theoretical studies - Anees, Muhammed P. K.; Iniyan, Selvaraj; Pratap Singh, Chandrodai; Kathiresan, Murugavel; Krishnamurty, Sailaja; Sankar Mal, Sib (Dalton Transactions, 2026)
Recent advancements in pseudocapacitive materials for energy storage and catalytic activities highlight the benefits of incorporating nanostructured active materials. This study investigates the modification of polypyrrole (PPy) surfaces using polyoxometalate H4[PVMo11O40].xH2O (PVMo11) combined with ionic liquids hexadecyltrimethylammonium chloride (CTAC) and 1-benzyl-3-methylimidazolium chloride (BMI). Among various synthesized nanocomposites, PVMo11-BMI-PPy demonstrated superior electrochemical properties in a 0.25 M H2SO4 aqueous electrolyte, achieving a remarkable specific capacitance of 400 F g-1, an energy density of 49.5 W h kg-1 and a power density of 906 W kg-1 at a current density of 1 A g-1. It achieves a capacitive contribution of 94.5% at 10 mV s-1 with an impressive cyclic retention rate of 91.1% and a coulombic efficiency of 98.9% after 10 000 GCD cycles. Additionally, PVMo11-BMI-PPy exhibited outstanding electrocatalytic activity for hydrogen evolution reaction (HER), achieving the highest catalytic activity of 19 mV at a current density of 10 mA cm-2, outperforming the benchmark Pt catalyst. Its superior performance is underscored by a high TOF of 6.91 x 10-7 s-1 and excellent long-term stability in 0.5 M H2SO4 over 24 hours. It is a promising candidate for bifunctional activities such as energy storage and catalytic applications. Additionally, density functional theory (DFT) studies were conducted to gain insights into the enhanced performance of PVMo11-BMI-PPy. The thermodynamic and electronic characteristics indicate that the V site of PVMo11-BMI-PPy offers the most efficient and balanced catalytic environment for hydrogen evolution reaction (HER) compared with all other sites examined. These theoretical findings align well with experimental observations, demonstrating superior HER activity of the PVMo11-BMI-PPy catalyst, thereby confirming the computational predictions.

Effect of sulfonation density on acid strength in ion exchange resins: Insights from solid-state NMR and density functional theory - Tumulu, Goutam Narayan; Datar, Sarvesh; Shelke, Ankita; Swain, Gitanjali; Ajithkumar, T. G.; Thirumalaiswamy, Raja; Mohan, Ojus; Mahajani, Sanjay M. (Molecular Catalysis, 2026)
Ion-exchange (IE) resins are widely used as solid acid catalysts; however, their surface acidity remains poorly characterized because their limited thermal stability precludes conventional NH3-based acidity measurements. Moreover, acid-site accessibility in IE resins is strongly governed by solvent- or reactant-induced swelling. Here, we investigate the surface acidity of commercial Amberlyst and Indion IE resins using & sup3;& sup1;P MAS NMR (Magic Angle Spinning Nuclear Magnetic Resonance), employing TMPO as a molecular probe dispersed on the resin with moderately swelling dichloromethane, thereby capturing the swollen-state acidity relevant for predicting catalytic activity. The deconvolution of the P-31 MAS NMR spectra reveals three distinct acid-strength zones arising from inhomogeneous sulfonation of the polymer matrix. The overall acidity, quantified by the area-weighted average P-31 chemical shift (delta), increases monotonically with sulfonation density. Notably, only resins containing acid sites stronger than similar to 80 ppm exhibited measurable catalytic activity in alpha-pinene isomerization, establishing a direct correlation between acidity and activity. Density functional theory (DFT) calculations on representative resin models, supported by electron-density analyses, attribute the enhancement of acid strength at higher sulfonation densities to cooperative hydrogen-bonding networks among neighboring sulfonic acid groups. Together, these findings establish P-31 MAS NMR-derived surface acidity as a catalytically relevant descriptor for the rational selection of IE resins in liquid phase acid-catalyzed chemistries.
Keywords: Acid strength; Density functional theory; heterogeneous catalysis; Ion-exchange resins; Solid acids; Solid-state NMR

Enhanced photocatalytic hydrogen evolution in deionized/natural seawater and removal of organic pollutants using the heterostructure of CuO/Cu2O nanoparticles under visible light - Kangutkar, Raju S.; Walko, Priyanka; Nayaka, Girish Praveen; Nigam, Sandeep; Majumder, Chiranjib; Manjanna, Jayappa (Langmuir, 2026)
Water splitting for hydrogen production and reducing water pollution using solar light are part of the Sustainable Development Goals, which require highly active photocatalytic materials. The heterostructures have demonstrated remarkable photocatalytic advantages in visible light. Herein, we report microwave-assisted green synthesis of CuO/Cu2O nanoparticles using Tridax plant leaf extract. The synthesized nanoparticles were characterized by using PXRD, UV-DRS, Raman spectroscopy, XPS, PL, TRPL, FE-SEM, HR-TEM, BET, and photocurrent. The photocatalytic water splitting performance of CuO/Cu2O and CuO was measured under visible light (lambda >= 420 nm) irradiation using methanol as a sacrificial reagent in DI water and natural seawater. The H2 evolution rates in DI water for CuO/Cu2O and CuO are 2043.21 and 970.09 mu mol g-1 h-1 with apparent quantum efficiency (AQE) values of 5.60 and 2.66 %, respectively. In natural seawater, the H2 evolution rates are 2599.29 and 1370.54 mu mol g-1 h-1 with AQE values of 7.12 and 3.75 %, respectively. The rate of H2 evolution slightly increased in natural seawater. Also, the degradation of the methylene blue dye was examined here, and the efficiency of CuO/Cu2O was determined to be 97 % under natural sunlight. Electrocatalytic H2 evolution was also studied here by using linear sweep voltammetry. Tafel slope values for CuO/Cu2O and CuO are 153 and 250 mV dec-1, respectively. The lowest Tafel value of CuO/Cu2O indicates a faster rate of reaction, thereby producing easier charge separation and lowering the electron-hole recombination due to the presence of surface defects, smaller particle size, enhanced crystallinity, and the synergistic effect between Cu2O and CuO.

Exploring the role of large synthons in the design of bicomponent salts of cimetidine - Khatun, Saheba; Sar, Bandana; Hosmani, Girish Siddanagouda; Mishra, Manish Kumar; Ravi, Punna Rao; Mukherjee, Arijit (Crystal Growth & Design, 2026)
Cimetidine, a popular histamine H2-receptor antagonist, represents a complex structural landscape exhibiting multiple forms. Attempts to synthesize a bicomponent salt with fumaric acid suffered from crystallization challenges in the past, especially toward the growth of anhydrous single crystals. In this work, we address these crystallization challenges by adopting an alternative crystallization approach involving ionic liquids and analyzing the structural landscape with a large synthon-based approach. Two novel forms of cimetidine fumarate were isolated. The structural differences in the forms of cimetidine fumarate were further explored by using different coformers as structural probes.

Green synthesis of PLGA and fabrication of topotecan and thymoquinone dual anticancer drug loaded PLGA nanoparticles: a controlled release study for cancer therapy - Srilatha Cheekuramelli, Naga; Muhammed, Hasin N.; Garnaik, Baijayantimala; Sukumaran Nair, Kiran (Journal of Macromolecular Science Part A-Pure and Applied Chemistry, 2026)
Cancer therapy is often hindered by poor solubility, low bioavailability, drug resistance, and tumor microenvironmental barriers associated with conventional chemotherapeutics. Polymeric nano-drug delivery systems offer a promising strategy to overcome these limitations, particularly for synergistic multi-drug delivery. In this study, a biodegradable and biocompatible PLGA copolymer (70:30, M-w approximate to 14,500) was synthesized by ring-opening polymerization using zinc proline complex as an initiator through a green route. The copolymer's potential for delivering topotecan (TPT), a water-soluble chemotherapeutic, thymoquinone (TQ), a poorly water-soluble chemotherapeutic, and their combination (TPT+TQ) for cancer treatment was investigated. These nanoparticles demonstrateda consistent particle size < 200 nm high encapsulation efficiency along with desirable controlled-release attributes. Moreover, they exhibited specific release characteristics and cytotoxic effects against HeLa cells, achieving an IC50 value of 20.88 M for the combination therapy (TPT+TQ). Additionally, cytocompatibility testing on L929 fibroblasts confirmed over 98% cell viability for blank PLGA nanoparticles. Additionally, confocal imaging studies confirmed efficient cellular uptake and nuclear localization of the nanoparticles. Overall, the PLGA based dual drug loaded nanoparticles presents a promising approach for targeted, synergistic co-delivery, potentially improving efficacy and reducing toxicity in cancer therapy.
Keywords: Biodegradation; dual drug-loading; PLGA copolymer; thymoquinone; Topotecan

Integrative transcriptomics and metabolomics reveal distinct metabolic reprogramming in luminal and triple-negative breast cancer cells - Ranawade, Preeti; Sonwane, Babasaheb; Bose, Ganesh; Jadhav, Revati; Joshi, Rakesh; Mittal, Smriti (Molecular Omics, 2026)
Breast cancer subtypes exhibit significant molecular and metabolic heterogeneity, influencing their aggressiveness and therapeutic responses. Among them, triple-negative breast cancer (TNBC) is highly aggressive and often resistant to conventional therapies. To investigate the metabolic programming of this aggressiveness, we conducted an integrated transcriptomics and metabolomics analysis comparing the MCF-7 (luminal A, ER+/PR+) and MDA-MB-231 (TNBC) breast cancer cell lines. Transcriptome analysis of MCF-7 and MDA-MB-231 revealed the differential expression of genes involved in key metabolic pathways. Metabolomics data, further corroborated by transcriptomics, suggest pathway enrichment in beta-alanine, histidine, glutathione, nucleotide metabolism, and the tricarboxylic acid cycle. MDA-MB-231 cells displayed a metabolically aggressive phenotype with enhanced oxidative phosphorylation, redox adaptation, and nucleotide turnover. In contrast, MCF-7 cells showed a more regulated amino acid and redox metabolism profile. The integration of transcriptomic and metabolite profiles highlighted potential metabolic vulnerabilities in TNBC, offering insights into subtype-specific differences at the molecular level.

Lattice dynamics and electron-phonon coupling in geometrically distorted halide double perovskites - Kanapathi, Prakash; Ravi, Nalini; Mohan, Subramaniam; Vijayan, Viswanathan; Appadurai, Tamilselvan (Journal of Physical Chemistry C, 2026)
Electron-phonon coupling is a critical factor in regulating the photophysical behavior of halide double perovskites (HDPs), influencing their emission broadening through lattice softness and exciton dynamics. In this work, we investigate four structurally distorted compounds, such as Cs2Ag0.4Na0.6InCl6, Cs2NaIn0.9Bi0.1Cl6, Cs2AgIn0.9Bi0.1Cl6, and Cs2Ag0.4Na0.6In0.9Bi0.1Cl6, prominent for their broad emission characteristics. Our combined experimental analysis and numerical models demonstrate that the electron-phonon coupling is dictated by the interplay between the sublattice distortion and the bonding nature between the metal and halide atoms, which vitally modulates the overall lattice softness and the resulting spectral broadening. The introduction of more ionic Na-Cl bonds in the HDP structure softens (weaker bonding) the lattice and enhances the phonon population, resulting in strong coupling between the electron and phonon, as quantified by the Huang-Rhys factor for Cs2NaIn0.9Bi0.1Cl6 (18.88), Cs2Ag0.4Na0.6InCl6 (17.64), and Cs2Ag0.4Na0.6In0.9Bi0.1Cl6 (14.46). Raman analysis further evidences Na-induced lattice softness with a 5 cm-1 red shift of the A1g mode in Cs2NaIn0.9Bi0.1Cl6, compared to Ag-containing HDPs. These findings highlight that Na-based compounds have stronger electron-phonon coupling than Cs2AgIn0.9Bi0.1Cl6. Furthermore, temperature-dependent phonon dynamics using the cubic anharmonic model and the three-phonon anharmonicity theory demonstrate that the distorted structures involve a phonon anharmonicity due to the thermal disorder. We show that strong coupling between the electron and the energetic phonon broadens the emission spectrum but suppresses the PL intensity. This quenching may arise from the excessive phonon-intervened nonradiative relaxations in the Na-rich compounds. By contrast, the temperature-dependent PL of Cs2Ag0.4Na0.6In0.9Bi0.1Cl6, a compound with maximum PL intensity, reveals the major contribution of optical phonon to electron-phonon coupling, which facilitated the efficient STE formation. This study highlights the significance of lattice softness to regulate the optoelectronic properties of the halide double perovskites, providing a design approach for compositional engineering towards high-performance optoelectronic devices.

Mechanistic principles of antimicrobial peptides uncovered by charge density-based machine learning - Malshikare, Hrushikesh; Priyakumar, U. Deva; Chatterjee, Prathit; Sengupta, Durba (Chemical Communications, 2026)
Antimicrobial peptides (AMPs) are emerging as potent alternatives to conventional antibiotics, yet their diverse nature due to divergent mechanisms of action hinders rational design. Here, we present an electrostatics-stratified computational framework that uncovers key physicochemical principles governing AMP activity. Experimentally validated peptides were grouped by average charge per residue (i.e., the charge/length of the peptide) and analyzed through integrated sequence-, structure-, and chemistry-based descriptors. Distinct molecular signatures emerged across electrostatic regimes: low-charge/length peptides rely on amphipathic organization via structural compactness, whereas the intermediate-charge/length peptides exhibit balanced hydrophobicity and electrostatics. The high-charge peptides couple strong cationic attraction with lipophilicity and tryptophan anchoring to mainly disrupt membranes. Interestingly, hydrophobic moment, which is a measure of the amphipathicity, is found to be important in all three classes of AMPs. This study identifies distinguishing features of AMP sub-groups and suggests design guidelines for developing selective and potent next-generation AMPs.

Methoxy substituted furan chalcones: an insight into anti-inflammatory, antioxidant, antidiabetic, antibacterial, and molecular docking studies - Ghorpade, Sujay A.; Kulkarni, Arati S.; Dandge, Padma B.; Chaugule, Hanmant N.; Ingle, Snehal S.; Bavi, Rohit S.; Bhosale, Raghunath B.; Peerzade, Nargisbano A.; Zaki, Magdi E. A.; Masand, Vijay H.; Patil, Nita R.; Jadhav, Shravan Y. (ChemistrySelect, 2026)
A series of methoxy-substituted furan-based chalcones (5a-m) were synthesized, characterized, and evaluated for in vitro anti-inflammatory, antioxidant, antidiabetic, and antibacterial activities. Among the series, compounds 5l, 5j, 5h, 5a, 5g, 5f, 5c, 5k, and 5e showed remarkable anti-inflammatory activity when compared to diclofenac sodium. The compounds 5k, 5e, 5m, 5h, and 5l showed outstanding activity in the DPPH free radical scavenging experiment, along with remarkable ferric ion reducing power activity in comparison to standard ascorbic acid. Compounds 5l, 5m, and 5g demonstrated significant alpha amylase inhibitory activity, comparable to that of the standard drug Acarbose, suggesting their potential as effective antidiabetic agents along with a good antibacterial profile against S. aureus and E. coli. The molecular docking studies revealed that compounds 5f and 5c showed the best docking profiles with BSA, while 5l and 5m demonstrated superior binding characteristics with amylase, highlighting their potential as promising bioactive candidates.
Keywords: Anti-inflammatory; Antibacterial; antidiabetic; Antioxidant; methoxy substituted furan chalcones; Molecular docking

(NHC-olefin)-nickel(0) nanoparticles: an efficient and selective catalyst for hydrogenation reactions at low temperature and pressure - Avello, Marta G.; Singh, Geetika; Truong-Phuoc, Lai; Vidal, Loic; Papaefthimiou, Vasiliki; Chesse, Matthieu; Gruber, Nathalie; Chetcuti, Michael J.; Vanka, Kumar; Ritleng, Vincent; Pham-Huu, Cuong; Michon, Christophe (Journal of Catalysis, 2026)
The reduction of a NHC-cinnamyl nickel(II) organometallic complex through the use of different MeMgBr or MeMgCl reagents led to two types of NHC-olefin-coordinated nickel nanoparticles. Both of these unsupported nickel-NHC based nanomaterials behaved under hydrogen pressure as effective and selective catalysts operating at low temperature (<= 80 degrees C), pressure (<= 20 bar) and loading (<= 6 mol%) for the reductions of broad scopes of alkenes, alkynes, imines and heterocycles, including a challenging tetra-substituted alkene. Among these two nickel-NHC nanocatalysts, the one generated with MeMgCl showed a significant high catalytic activity with high yields and could stand the comparison with Raney nickel and state-of-the-art nickel nanocatalysts. For example, by studying the hydrogenation of 1-phenylcyclohexene in ethanol at 60 degrees C under 10 bar of H2, 3 mol% of this catalyst achieved the reaction within a single hour on a 5 mmol/0.8 g substrate scale with a yield of 96 %, a turnover number (TON) of 32 and a turnover frequency (TOF) of 32. Characterizations confirmed the coordination of the NHC-olefin ligands to the nickel nanoparticles, the reduced state of the nickel and the (poly-) crystallinity of the nanoparticles.
Keywords: alkenes; Alkynes; heterocycles; Hydrogenation; imines; N -heterocyclic carbene ligand; nanocatalysis; Nickel

Novel prodrug-inspired eugenol derivatives with enhanced bioavailability, anti-diabetic and anti-glycation efficacies - Kataria, Priyanka; Vairale, Shiva; Mote, Chandrashekhar; Joshi, Kaustubh; Joshi, Rakesh; Kulkarni, Mahesh J.; Giri, Ashok P.; Kontham, Ravindar; Agawane, Sachin B. (Journal of Molecular Structure, 2026)
In this study, we present the design, synthesis, and evaluation of novel eugenol analogs aimed to overcome its limited bioavailability due to insolubility in aqueous media. Thus, we re-engineered eugenol using prodruginspired structural modifications to improve pharmacokinetic properties. First, we structurally modified eugenol and synthesized its natural amino acid conjugates as esters and carbamates. These were prepared in NBoc protected, free amine, and HCl salt forms. These modifications are expected to improve the polarity and solubility of eugenol congeners in biological systems. They can also release the parent eugenol through enzymatic hydrolysis, enhancing its therapeutic potential. Next, we comprehensively screened for these derivatives through in silico studies followed by in vitro and in vivo assays. These include DPPH radical scavenging (IC50 range: 37.7 to 103.7 mu M), inhibition of (i) alpha-amylase (IC50 23.1 to 67.3 mu M), (ii) alpha-glucosidase (IC50 43.6 to 50.4 mu M), (iii) glycation (IC50 31.9 to 110.3 mu M) along with pharmacokinetic profiling and toxicity assessments. These experiments collectively demonstrated improved activity of eugenol analogs for several important parameters. Specifically, six analogs-epoxy eugenol (39), hydroxy eugenol (43), aspartate eugenol (26), isoleucinate eugenol (24), glutamate eugenol (37), and glutamate-salt eugenol (27) exhibited superior bioavailability, absorption, and distribution over to the parent compound eugenol. These analogs were found to be non-toxic and safe for oral administration. Overall, the study establishes a mechanistic and rational framework for modifying eugenol to overcome its inherent biopharmaceutical limitations, positioning them as promising candidates for treating diabetes and glycation-related conditions.
Keywords: Amino acid conjugates; Antidiabetic activity; Bioavailability enhancement; Drug design and synthesis; Eugenol analogs; In silico and in vitro studies

One-step microwave-assisted synthesis of a MoO3-x-covalent organic framework (COF)-based nanocomposite for amplified surface-enhanced Raman spectroscopy in environmental applications - Patil, Manoj Krishnat; Wagh, Premjeet Gangadhar; Mukherjee, Shatabdi Porel (Nanoscale, 2026)
This study introduces a novel one-step microwave-assisted (MW-AT) synthesis strategy for a TpTTA COF and demonstrates the fabrication of a MoO3-x-TpTTA COF-based nanocomposite (NC) for the first time. This method significantly reduces synthesis time (similar to 1 h) while achieving a high yield at a moderate temperature (120 degrees C). In contrast, traditional solution-based COF synthesis methods may take several days with continuous heating at higher temperatures (<= 200 degrees C). The as-synthesized MoO3-x-COF-based NC was shown to serve as an affordable and straightforward substrate for surface-enhanced Raman scattering (SERS) detection of an organic dye, such as methylene blue (MB), achieving a maximum enhancement factor (EF) of 7.76 x 104. The incorporation of MoO3-x into the COF provides several advantages, including plasmonic enhancement by nonstoichiometric transition metal oxide (TMO) without requiring the addition of noble nanocrystals (e.g., Ag, Au, etc.), improved stability of the SERS substrate, comparable SERS sensitivity, and reduced costs. Furthermore, the as-synthesized MoO3-x-TpTTA COF-based SERS substrate demonstrated exceptional detection capabilities with high reproducibility, achieving a limit of detection (LOD) as low as 12.5 ppm for Mancozeb (Mz), a common commercially used dithiocarbamate insecticide used on various vegetables, fruits, nuts, and field crops. Notably, Mz is classified as a category III carcinogen by the International Agency for Research on Cancer. This highlights the potential for developing TMO-COF-based NCs for next-generation SERS-based applications in environmental and food safety monitoring.

Potential tuneable glucose oxidation to selective C6 molecules and CC cleavage, and parallel green H2 production: sustainable high current density electrolysis - Chauhan, Inderjeet; Patra, Kshirodra Kumar; Vijay, Pothoppurathu M.; Nalajala, Naresh; Mehta, Shweta; Joshi, Kavita; Ravindranathan, Sapna; Gopinath, Chinnakonda S. (Chemical Engineering Journal, 2026)
Current study elucidates the electrocatalytic efficacy of palladium-nanocubes (Pd-NCs) for the selective oxidation of glucose to value-added chemicals with concomitant hydrogen evolution. The Pd-NC catalyst demonstrated exceptional activity and product selectivity, achieving nearly quantitative glucose conversion (>99 %) with high gluconic and glucaric acid yield at low anodic overpotential (0.6 V vs. RHE) in alkaline electrolyte. At not-so-high elevated potentials (1.2 V vs. RHE), oxidative CC scission prevails, yielding shorter-chain carboxylates along with C6-acids. Reaction products are thoroughly characterized and quantitatively estimated by NMR spectral methods; NMR methods also provide CC cleavage and mechanistic pathways of glucose to various products. Complementary DFT calculations delineate the thermodynamic favorability of glucose adsorption on Pd-NC surfaces (-1.83 eV) and the exergonic oxidation pathway under applied bias, corroborating experimental product distributions. In a two-electrode electrolyzer, Pd-NC anode paired with Pt/C and Ni2P cathode demonstrates 100 mA/cm(2) at 0.99 V and 1.37 V, respectively, with 48 % reduction in energy input (26.6 kWh/kg H-2) compared to conventional alkaline electrolysis; critically, H-2 production energy is lower than the usable energy (33.3 kWh/kg H-2). Sustainable chronopotentiometric assays confirm sustainability (similar to 140 h) in alkaline as well as saline electrolytes, underscoring the system's resilience against chloride-mediated corrosion. Present work establishes a proof of concept for integrated biomass-component valorization and carbon-negative green hydrogen production, merging atomic-level mechanistic insights with scalable reactor design. Optimization of reaction parameters, including potential tuning, reaction temperature and electrolyte engineering, offers a compelling strategy to further enhance C6 and fragmented product selectivity and overall system efficiency.
Keywords: biomass valorization; electrocatalysis; energy conversion; Sustainability

Radical-promoted cyclization of 3-allyl-2-arylquinazolinones mediated by silver(i) salts to access SCF3/SCN-enriched dihydroisoquinolino[1,2-b]quinazolinones - Vara, Vijay; Thete, Kishor R.; Khan, Akram A.; Muthukrishnan, M. (Organic & Biomolecular Chemistry, 2026)
Herein, we describe an efficient approach for the synthesis of SCF3- and SCN-functionalized polycyclic dihydroisoquinolino[1,2-b]quinazolinones through radical-mediated thio-functionalization of allylic alkenes followed by intramolecular cyclization. The transformation proceeds through sulfur-radical-triggered C-S and C-C bond formation, providing an efficient route to sulfur- and fluorine-enriched polycyclic quinazolinones. Moreover, this strategy offers high atom economy, operational simplicity, and broad substrate compatibility.

Reversible twisting-induced crystalline-polycrystalline transformation in cyanoacrylate crystals - Parthasarathy, Thiyagaraj; Bhowmik, Aritra; Bhattacharya, Biswajit; Mishra, Manish Kumar; Ghosh, Soumyajit (Chemical Communications, 2026)
We report cyanoacrylate-based organic crystalline materials that exhibit reversible hand-induced helical twisting through the combined action of 1D elasticity and 2D plasticity. These crystals twist and untwist without lattice damage, retaining their elastic integrity through pi slip-stacking and Cl & ctdot;Cl, C-H & ctdot;Cl, and Me & ctdot;Me interactions. Their unique integration of elastic recovery, plastic bending, and reversible twisting highlights their potential as mechanically adaptive materials for flexible and responsive devices.

Selection of tubular reactor configurations for a confined space: analysis of space-fillingness and performance - Mali, Chaitanya R.; Kulkarni, Amol A. (Industrial & Engineering Chemistry Research, 2026)
Introducing bends or coiling in a tubular reactor promotes Dean vortices, which enhance radial mixing as well as heat and mass transfer. Exploring compact geometries that strengthen curvature-induced mixing is highly beneficial for continuous flow synthesis across scales. Despite their advantages, selecting an appropriate configuration of tubular reactors in a given space (jacket) requires careful evaluation of multiple factors, including energy efficiency, dispersion behavior, heat transfer performance, and spatial compactness. This paper presents a holistic framework for selecting an optimal configuration of a tubular reactor within a confinement (jacket) based on energy efficiency, dispersion behavior, heat transfer, and spatial compactness. Ten distinct configurations are explored based on geometrical characterization and single-phase Computational Fluid Dynamics (CFD) simulations. Each configuration is evaluated for flow patterns, pressure drop, residence time distribution (RTD), and jacket-side flow distribution. The results demonstrate that geometric design, especially the number and arrangement of bends, has a pronounced impact on reactor performance, influencing both compactness and dispersion characteristics. A combined qualitative-quantitative assessment is employed, utilizing radar plots (which capture key simulation and geometric data) and a K-means clustering unsupervised learning algorithm, along with a derived performance index (Pi), to rank configurations based on their geometric attributes. This approach forms a robust basis for selection and design guidance. The study indicates that while individual designs offer specific advantages, coil geometries such as multihelix, spiral, and elongated spirals deliver optimal overall performance.

Solvent-assisted chemical recycling of polycarbonate using glycerol as a renewable chemical: mechanistic insights and statistical optimization - Markandeya, Nishant; Jadhav, Mayur; Gopale, Prafulla; Ramalingam, Karthick; Kamble, Sanjay (Process Safety and Environmental Protection, 2026)
The rapid accumulation of polycarbonate (PC) waste has driven the development of efficient recycling methods. This study presents a comprehensive investigation of solvent-assisted chemical recycling of PC using glycerol, a renewable chemical derived from industrial waste streams. Solvent screening highlighted the critical influence of solvent properties such as dielectric constant, dipole moment and hydrogen-bond accepting ability on depolymerization efficiency. A systematic approach combining Design of Experiments (DoE) and Response Surface Methodology (RSM) was employed to optimize the depolymerization process. Using a Box-Behnken design (BBD), the effects of key process parameters, including temperature, reaction time and the glycerol (GLY:PC) and dimethylformamide (DMF:PC) weight ratios, were evaluated in terms of PC conversion and bisphenol A (BPA) yield. The optimization model predicted that a reaction temperature of 171 degrees C, a reaction time of 1 h and a PC: GLY:DMF ratio of 1:5.05:7.22 would yield 100 % PC conversion and 85 % BPA yield. Experimental validation under these conditions achieved 100 % PC conversion and 83 % BPA yield, confirming the reliability of the model. Product characterization using NMR, LC-HRMS and FTIR confirmed the purity of BPA and provided insights into the reaction mechanism. The solvent recyclability across successive reaction cycles demonstrated the environmental and economic viability of the process. Overall, the energy demand calculation based on the environmental energy impact factor (xi) highlights the industrial relevance of this work and demonstrate an efficient and environmentally friendly catalyst-free route for depolymerization of polycarbonate with strong potential for industrial implementation.
Keywords: Chemical Recycling; Glycerol; Polycarbonate; Response surface methodology

Switchable solid-state emission in GFP chromophore analogue cocrystals via competing AIE and ACQ pathways - Mali, Bhupendra P.; Dabke, Niteen B.; Sharma, Himanshu; Dash, Soumya Ranjan; Manoj, Kochunnoonny; Vanka, Kumar; Gonnade, Rajesh G. (CrystEngComm, 2026)
We present a crystal-engineering approach enabling switchable solid-state emission (green -> orange -> quenched) in GFP-chromophore analogue cocrystals. The coformer's electronic and supramolecular effect shifts the photophysical pathway: intramolecular CT in cocrystal-I (green) and cocrystal-III (quenched) and intermolecular CT in cocrystal-II, yielding orange emissions and highlighting cocrystallization's power for tunable luminophores.