Heterolytic cleavage of the B–H bond in H3B·L (L = THF, NMe2H) by an electrophilic Ir(iii) pincer complex [Ir(H)(PMe3)(tBu4POCOP)][BAr F4] - Pradhan, Mitarani; Surati, Zeel Y.; Pal, Apurba Kumar; Vanka, Kumar; Jagirdar, Balaji R. (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;"> Six- and five-coordinate iridium complexes, [Ir(H)Cl(PMe3)(tBu4POCOP)] (2) (tBu4POCOP = κ3-C6H3-2,6-(OPtBu2)2) and [Ir(H)(PMe3)(tBu4POCOP)][BArF4] (3), respectively, have been synthesized and characterized. The reactivity of the electrophilic 16-electron iridium(III) complex 3 with H2, H3B·THF, H3B·NMe2H, and H3B·NMe3 was investigated. The reaction of complex 3 with H2 resulted in the formation of trans-[Ir(H)(η2-H2)(PMe3)(tBu4POCOP)][BArF4] complex 5. Complex 3 was found to activate the B–H bonds in H3B·THF and H3B·NMe2H (DMAB) in a heterolytic fashion. The reaction of complex 3 with H3B·THF at 298 K afforded trans-[Ir(H)2PMe3(tBu4POCOP)] complex 6 and a boronium compound, [H2B(THF)2][BArF4]. Monitoring the reaction from 179 to 298 K by NMR spectroscopy revealed the formation of a σ-borane intermediate, trans-[Ir(H)(η1-HBH2·THF)PMe3(tBu4POCOP)][BArF4] (3a-Int), en route to the final products observed at 298 K. The formation of this intermediate species was also investigated by density functional theory (DFT) calculations. The reaction of complex 3 with H3B·NMe2H at 298 K yielded a mixture of complexes 3 and 5 and a cyclic diborazane [H2BNMe2]2. The reaction was found to proceed via intermediates, a σ-borane complex, trans-[Ir(H)(η1-HBH2·NMe2H)PMe3(tBu4POCOP)][BArF4] (3b), complex 6, [(NHMe2)2BH2][BArF4], and H2B<img alt="[double bond, length as m-dash]" border="0" src="https://www.rsc.org/images/entities/char_e001.gif" style="border: none; color: rgba(0, 0, 0, 0.79); font-family: "Source Sans Pro", source-sans-pro, museo_sans300, museo-sans, Arial, sans-serif;" />NMe2. Complex 3 exhibited no reactivity with H3B·NMe3.

Highly moisture-stable ferroelectric ammonium phosphate salt showing piezoelectric energy harvesting and rotation sensing applications - Kushwaha, Vikash; Prajesh, Neetu; Gopal, Animesh; Sahoo, Supriya; Deswal, Swati; Kirana, Antonysylvester; Shanmuganathan, Kadhiravan; Zareba, Jan K.; Boomishankar, Ramamoorthy (Journal of Materials Chemistry A, 2025)
Ferroelectric phosphate-based materials are known for their biocompatibility, dipole switching, and high thermal stability. In this context, we report a novel organic ferroelectric material, diisopropylammonium bis(4-nitrophenyl) phosphate (DIPABNPP), crystallizing in the monoclinic C2 space group. DIPABNPP exhibits a high second harmonic generation (SHG) efficiency 2.5 times higher than that of potassium dihydrogen phosphate (KDP). The ferroelectric nature of DIPABNPP was confirmed by the observation of a rectangular P-E hysteresis loop, which gave a saturated polarization value of 6.82 mu C cm-2. The ferroelectric polar domains of DIPABNPP, along with the bias-dependent amplitude butterfly and phase hysteresis loops, were visualized by piezoresponse force microscopy (PFM). Furthermore, the polydimethyl siloxane (PDMS) composites of DIPABNPP enabled the fabrication of humidity-resistant piezoelectric nanogenerators (PENGs) with energy harvesting and mechanical-electrical sensing capabilities. The top-performing 10 wt% DIPABNPP-PDMS device achieved a peak output voltage of 9.5 V and a charge storage efficiency of 81.8%, successfully powering 53 LEDs. Additionally, its rapid response time of 18.5 ms enables precise rotation sensing capabilities, suggesting potential applications in motion monitoring, such as revolution per minute (RPM) counting. We also present a unique and refined method for obtaining the output work efficiency (OWE) parameter, which quantifies the ratio of harvested electrical energy to the maximum elastic energy stored in the composite device, taking into consideration several key parameters during the PENG measurements. For the 10 wt% DIPABNPP-PDMS composite, an OWE of 13.1% was achieved, highlighting both its current performance and potential for optimization. This metric provides a standardized approach for evaluating PENGs, addressing a critical gap in assessing mechanical-to-electrical energy conversion efficiency.

Highly permselective contorted polyamide desalination membranes with enhanced free volume fabricated by mLbL assembly - Shaligram, Sayali; Shevate, Rahul; Paul, Siddhartha; Shaffer, Devin L. (ACS Applied Materials & Interfaces, 2025)
The permeability-selectivity trade-off in polymeric desalination membranes limits the efficiency and increases the costs of reverse osmosis and nanofiltration systems. Ultrathin contorted polyamide films with enhanced free volume demonstrate an impressive 8-fold increase in water permeance while maintaining equivalent salt rejection compared to conventional polyamide membranes made with m-phenylenediamine and trimesoyl chloride monomers. The solution-based molecular layer-by-layer (mLbL) deposition technique employed for membrane fabrication sequentially reacts a shape-persistent contorted diamine monomer with a trimesoyl chloride monomer, forming highly cross-linked, dense polyamide networks while avoiding the kinetic and mass transfer limitations of traditional interfacial polymerization. The mLbL process allows precise nanoscale control over polyamide selective layer thickness, network structure, and surface roughness. The resulting controlled film thicknesses enable direct measurements of water and NaCl permeabilities. The permselectivities of contorted polyamide membranes surpass those of commercial desalination membranes and approach the reported polyamide upper bound. Solution-diffusion transport modeling indicates that this high permselectivity may be attributed to enhanced water transport pathways in the contorted polyamides that increase water diffusivity-permeability while maintaining high solute rejection through solubility-selectivity.
Keywords: Desalination; molecular layer-by-layer assembly; permselectivity; polyamide; polymers of intrinsicmicroporosity; triptycene; Troger's base

Hot injection assisted electronically modulated twin and grain boundary rich sub-2 nm pt3co alloy resistant to phosphate ion for PEMFCs - Singh, Mayank U.; Jadhav, Swapnil D.; Shivankar, Bhavana R.; Pandikassala, Ajmal; Kumar, Yogesh; Krishnamurty, Sailaja; Vinod, C. P.; Kurungot, Sreekumar (Small, 2025)
Modulation of the electronic d-band center, structural defects (line defects), and particle size of Pt3Co alloy electrocatalyst have huge significance in elevating its electrochemical oxygen reduction reaction activity. Deviating from traditional high-temperature strategies, the current work focuses on ripening these benefits by implying a simple economically viable hot-injection-assisted modified polyol process. A conclusive control over decrementing particle size starting from 2.7 to 1.3 nm, an increasing degree of strain (twin boundary), and shifting of the d-band center away from the Fermi level are obtained via varying the temperature to which the solution is injected. The catalyst prepared via the injection at 200 degrees C (Pt3Co(1.3 t,g-b)/fVC-200) has delivered an electrochemical surface area of 84 m(2) g(Pt)(-1) with the onset and half-wave potentials of 0.980 and 0.858 V, respectively, versus RHE and a limiting current of -6.0 mA cm(-2) with stability till 20k cycles. In the high-temperature proton exchange membrane fuel cell Pt3Co(1.3 t,g-b)/fVC-200-based cell has outperformed Pt/C rendering 600 mWcm(-2) under H-2-Air compared to 529 mWcm(-2) of Pt/C with 20% lower Pt loading and double the stability due to enhanced resistance toward phosphoric acid for accelerated voltage cycling. A similar enhancement is seen while employing the catalyst for low-temperature fuel cells.
Keywords: electrocatalyst; grain boundary; hot injection synthesis; modified polyol process; oxygen reduction reaction; proton exchange membrane fuel cell; Pt3Co alloy; twin boundary; valance band X-ray photoelectron spectroscopy

Hybrid pincer (PNN)Ni(II) complex catalyzed selective C-H alkylation of pyridones using unactivated alkyl chlorides - Verma, Suryadev K.; Samal, Pragnya Paramita; Pradhan, Chandini; Pandey, Dilip K.; Krishnamurty, Sailaja; Punji, Benudhar (ACS Catalysis, 2025)
The use of readily accessible unactivated alkyl chlorides in the alkylation reaction to install valuable alkyl and methyl motifs into privileged heterocycles is an underdeveloped area. Herein, we report the regioselective C-H alkylation of diverse pyridones employing challenging unactivated alkyl chlorides as coupling partners, enabled by a strategically developed quinolinyl-based pincer (Ph2PNNQ)Ni(II) complex. The air-stable nickel catalyst is highly effective for the selective alkylation of functionalized 2-pyridones with both primary and secondary alkyl chlorides as well as for the unexpected C6 methylation, furnishing a wide range of 6-alkyl-2-pyridone scaffolds (78 examples). Remarkably, the alkyls bearing biologically and pharmacologically significant motifs, such as pterostilbene, nonyl phenol, sesamol, estrone, vitamin E, stigmasterol, cholesterol, and diosgenin, were compatible under this catalytic approach. The insights into the mechanism suggest that the alkylation reaction follows a Ni(II)/Ni(III)/Ni(IV) pathway involving the crucial two-step, one-electron oxidative addition of alkyl chloride. Several control studies, kinetics, and EPR analyses were performed to understand the detailed reaction pathway, further supported by density functional theory calculations.
Keywords: alkyl chlorides; C-H/C-Cl activation; hybrid pincer ligand; Mechanism; Nickel; pyridones

Hydrogenation of CO2 catalyzed by thermally decomposed cobalt-containing alkaline earth metal carbonates - Gupta, Sharad; Vinod, C. P.; Poupin, Christophe; Jagadeesan, Dinesh (Energy & Fuels, 2025)
CO2 hydrogenation over Co catalysts supported on alkaline earth metal oxides was investigated. The catalysts were prepared by thermally decomposing alkaline metal carbonates CoMCO3, where M = Mg, Ca, Sr, and Ba, in H2. During the thermal activation, contingent upon the thermal stability of the precursor, it transformed into a composite of metal oxides, metals, and undecomposed metal carbonates. The thermal activation temperature, the ratio of CO2 to H2, the composition, and the basicity of the catalyst all played a significant role in influencing the conversion of CO2 and the selectivity to CH4. Among the various Co-containing alkaline earth metal carbonate precursors, CoCaCO3 activated at 400 degrees C yielded the highest steady-state CO2 conversion of 54% with a CH4 selectivity of 89.8% throughout 28 h in the reaction stream containing a 1:4 ratio of CO2 and H2. Detailed characterization showed that the CaCo-400 catalyst contained metallic Co, CaO, and undecomposed CaCO3 phases. The study assumes significance in understanding the role of the composition of catalysts in the formation of CO2 hydrogenation.

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).

In situ engineered triple phase boundary enhancement in 3D structured carbon supported catalyst for high-temperature PEMFC - Pandikassala, Ajmal; Jadhav, Swapnil D.; Kurian, Maria; Kurungot, Sreekumar (Journal of Materials Chemistry A, 2025)
Enhancing platinum (Pt) utilization in polymer electrolyte membrane fuel cells (PEMFCs) requires optimizing the catalyst support microstructures to expand the triple-phase boundary (TPB). A promising method has been reported here which employs a three-dimensional (3D) catalyst support with an in situ-generated ionomer interface from preadmitted monomer molecules, potentially replacing the traditional Nafion ionomers. The small-sized monomers infiltrate the catalyst's pores, and UV curing polymerizes them into an extended interfacial network within the 3D carbon support. The single-cell analysis of the membrane electrode assemblies (MEAs) in high-temperature PEMFCs (HT-PEMFCs) using phosphoric acid-doped polybenzimidazole (PBI) membranes highlights the effectiveness of this approach. The strategy helps to achieve a current density of 1.06 A cm-2 and 0.49 A cm-2 at 0.60 V in H2-O2 and H2-air feed conditions, respectively. These values represent a significant improvement over the conventional Nafion ionomer-based MEAs, which exhibit current densities of 0.87 A cm-2 and 0.40 A cm-2 under H2-O2 and H2-air feeds, respectively, when utilizing a platinum-supported carbon (Pt/C) catalyst. When Pt nanoparticles are decorated on a high-surface-area, porous 3D interconnected carbon support synthesized via the carbonization of the polydopamine-coated melamine foam (Pt/3DPDC), the conventional Nafion ionomers tend to block the nanopores in the 3D carbon supports, leading to the underutilization of the Pt active sites. In contrast, the in situ ionomer approach enabled the system to deliver 0.93 A cm-2 at 0.60 V H2-O2 feed conditions, which is significantly higher than 0.38 A cm-2 obtained with the Nafion-based ionomers under similar conditions. This approach successfully makes use of the Pt active sites present in the nanopores and tackles the issues of mass transfer and reactant distribution, both of which are essential for expanding fuel cells from single cells to stacks. The exhibited method emphasizes how crucial it is to develop process-friendly electrocatalysts and complementary electrode manufacturing techniques in order to advance the PEMFC performance through a novel scientific path.

In situ solid-state synthesis of nitrogen-enriched porous carbon nanosheets from petroleum coke for lithium-ion hybrid capacitors - Benoy, Santhi Maria; Das, Anoushka K.; Sarmah, Debashis; Pawar, Meenakshi; Shelke, Manjusha V.; Saikia, Binoy K. (Energy & Fuels, 2025)
Lithium-ion capacitors (LICs) have emerged as a next-generation energy storage technology, offering a unique balance between the high energy density of lithium-ion batteries and the fast charge-discharge capability of supercapacitors. However, the development of high-performance anode materials remains a major challenge due to the trade-off between capacity, rate capability, and long-term cycling stability. Herein, we report a novel in situ solid-state synthesis approach for the scalable production of nitrogen-enriched porous carbon nanosheets (mBG1) from petroleum coke, an abundant industrial byproduct. The hierarchical porosity and optimized nitrogen functionalities of mBG1 facilitate rapid lithium-ion diffusion, enhanced electronic conductivity, and robust structural stability. Electrochemical characterization in lithium-ion half-cells demonstrates an exceptional specific capacity of 388 mAh g-1 at 0.1 A g-1, with an outstanding capacity retention of 92.7% over 1000 cycles (261.2 mAh g-1) at 1 A g-1. To validate its practical applicability, a full LIC coin cell was fabricated using mBG1 as the anode and commercial super activated carbon (super AC) as the cathode, achieving a specific capacitance of 44 F g-1 at 1 A g-1, a high energy density of 93.29 Wh kg-1 at 0.5 A g-1, and an impressive power density of 20.34 kW kg-1 at 10 A g-1, with 74% capacitance retention after 5000 cycles. The integration of ultrahigh nitrogen doping, hierarchical porosity, and scalable synthesis techniques offers a new pathway for designing next-generation lithium-ion capacitors with enhanced efficiency, stability, and economic viability. These findings establish mBG1 as a high-performance, scalable, and sustainable anode material for next-generation LICs, offering a transformative pathway for the valorization of petroleum coke in advanced energy storage applications.

An in-depth study of the Fe-Se system at the nanoscale reveals remarkable results on the electrocatalytic oxygen evolution reaction - Singh, Dinesh; Ghalawat, Monika; Poddar, Pankaj (European Journal of Inorganic Chemistry, 2025)
A catalyst for an electrocatalytic oxygen evolution reaction (OER) is a key component of the large-scale storage of renewable energy through the conversion of water into oxygen and hydrogen. Iron-based selenide materials are currently being considered as potential options for electrocatalytic oxygen evolution reaction (OER) because of their, widespread availability, low cost, and outstanding performance. In this study, we employed a thermal decomposition method to synthesize all stable phases of the Fe-Se system, including Fe7Se8, Fe3Se4, FeSe2, and FeSe. Additionally, we slurry-coated these phases onto a three-dimensional (3D) nickel foam substrate. The prepared 3D electrodes of Fe7Se8, Fe3Se4, FeSe2, and FeSe exhibit remarkably low overpotentials of 270, 276, 299, and 289 mV at a current density of 50 mA/cm2 for OER. In addition, the catalytic activity for OER is also tested on glassy carbon electrodes to compare its performance with the Ni-foam 3D substrate. The Fe7Se8 phase in the Fe-Se system exhibits the highest catalytic activity towards OER on both substrates due to variations in the Fe2+/Fe3+ ratio and the presence of Fe vacancies (cation vacancies) within the crystal lattice. Moreover, a faradaic efficiency of 98 % was exhibited by Fe7Se8 for the oxygen evolution reaction (OER).
Keywords: Iron selenide system; OER electrocatalyst; Thermal decomposition method

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

An integrated paradigm to understand the antibacterial and antifungal potential of bimetallic core-shell platinum silver (Pt@Ag) nanoparticles: A one health approach - Bamb, Aagam Lalit; Varma, Sanjana; Gade, Tejas Subhash; Palaskar, Shahaji; Vamkudoth, Koteswara Rao; Vyawahare, Niraj; Chaudhari, Pallavi M.; Chaudhari, Bhushan P. (Microbial Pathogenesis, 2025)
The concurrent occurrence of various microbial infections escalates the need to develop new treatments that can tackle multiple microbes and improve clinical outcomes. This study reports the synthesis and comprehensive evaluation of core-shell platinum-silver nanoparticles (Pt@AgNPs) designed to elucidate the antimicrobial effects while ensuring biocompatibility. The synthesis protocol was meticulously optimized to investigate the impact of precursor concentrations and reagent conditions. High-end characterization confirmed the formation of a welldefined core-shell structure with spherical morphology, crystalline nature, a face-centred cubic (FCC) lattice, high monodispersity, and stability, with a mean size of 20.344 +/- 4.492 nm. The antimicrobial potential of Pt@AgNPs was validated through a minimum inhibitory concentration (MIC) assay, revealing potent activity with MIC values of 15.6 mu g/mL for Pseudomonas aeruginosa and Staphylococcus aureus and 3.9 mu g/mL for Escherichia coli. Antibiofilm assay demonstrated significant inhibition of biofilm formation by P. aeruginosa at concentrations as low as 3.9 mu g/ml. The nanoparticles also exhibited notable antifungal activity, as indicated by an inhibition of 65.19 % for Aspergillus niger and 61.82 % for Fusarium verticillioides. Furthermore, hemocompatibility was noticed with the hemolysis assay, and the antioxidant properties of nanoparticles, assessed through the 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay, underscored their potential to mitigate oxidative stress. This integrative study positions Pt@AgNPs as a promising platform for combating the occurrence of co-infections. The core-shell nanoparticle serves as a versatile tool in antimicrobial defence, exhibiting antibacterial, antifungal, antibiofilm, and antioxidant activity. Thus, it highlights their commercial translational potential as a next-generation antimicrobial intervention.
Keywords: Antibacterial; antibiofilm; antifungal; Antioxidant; Co-infections; Pt@Ag nanoparticles

Investigating the visible range photoresponse of an organic single-crystal analogue of the green fluorescent protein - Virole, Vishal; Dabke, Niteen; Verma, Sahil; Kumar, Ajay; Pandya, Rinu; Husale, Sudhir; Vanka, Kumar; Gonnade, Rajesh; Kanawade, Rajesh (Nanoscale, 2025)
The growing demand for lightweight, flexible, semi-transparent and low-cost photodetectors (PDs) in wearable electronics and optical communication systems has prompted studies to investigate organic materials as feasible alternatives to conventional inorganic PDs. However, modern organic PDs often face responsivity, detectivity, and photoresponse speed limitations, particularly in the visible range. Here, we present the photoresponse of an organic single-crystal analogue of the green fluorescent protein (GFP) chromophore photodetector, fabricated on a silicon nitride substrate. A significant increase in photocurrent was detected upon illumination with visible wavelengths (532 nm, 630 nm, and halogen light). A remarkably consistent and repeatable photoresponse was obtained during the ON and OFF illumination cycles. The device showed the dependence of photocurrent on the applied bias voltages. The measured photocurrent, responsivity, detectivity, rise time, decay time, noise equivalent power and external quantum efficiency are studied for different wavelengths. Strikingly, the fabricated device demonstrates excellent performance in the visible region compared to several conventional organic and inorganic PDs. The observed responsivity and detectivity values for the device are 98 mA W-1 and 7.94 x 108 Jones, respectively. Furthermore, the device also exhibits rapid photoresponse dynamics with a rise time of 180 ms and a decay time of 152 ms. The excellent photodetection features indicate that the single crystal GFP could serve as a versatile broadband material for future applications in optoelectronics.

Kinetic investigation on palladium-catalyzed carbonylation of allyl alcohol - Tonde, Sunil S.; Rajurkar, Kalpendra B.; Pagar, Nitin S. (International Journal of Chemical Kinetics, 2025)
Palladium-catalyzed carbonylation of allyl alcohol to 3-butenoic acid has been investigated. A significant effect of halide promoters, p-tolylsulfonic acid (TsOH), water, solvents, and PPh3 concentration activity and selectivity has been studied. Detailed kinetics of this reaction was investigated in a temperature range of 363-383 K. The influence of parameters such as stirring speed, allyl alcohol, catalyst, benzyltriethylammonium chloride (BTEAC), TsOH concentrations, and CO partial pressures on the activity and selectivity has been studied. An empirical rate equation was suggested and found to be fairly consistent with observed rate data. In addition, the activation energy and kinetic parameters were evaluated.
Keywords: allyl alcohol; Carbonylation; halide promoters; kinetics; Mechanism; Palladium

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.

Low-cost gelatin/collagen scaffolds for bacterial growth in bioreactors for biotechnology - Pompa-Monroy, Daniella Alejandra; Vera-Graziano, Ricardo; Dastager, Syed G.; Perez-Gonzalez, Graciela Lizeth; Bogdanchikova, Nina; Iglesias, Ana Leticia; Villarreal-Gomez, Luis Jesus (Applied Microbiology and Biotechnology, 2025)
A wide array of pharmaceutical and industrial products available in today's market stems from bioreactors. Meeting the escalating demand for these products necessitates significant enhancements in biotechnological processes. This study focuses on developing cost-effective scaffolds designed explicitly for use within bioreactors, employing commonly used polymers such as gelatin and collagen. Bacterial proliferation assays involving Escherichia coli, Staphylococcus aureus, and Pseudomonas aeruginosa were conducted to assess the effectiveness of these scaffolds. The scaffolds were produced by electrospinning polymeric solutions with varying concentrations of gelatin and collagen and were characterized using scanning electron microscopy, Fourier transform infrared spectroscopy, differential scanning calorimetry, and thermogravimetric analysis. Results revealed that scaffolds with 15% gelatin increased the 24-h proliferation of S. aureus, P. aeruginosa, and E. coli by 52%, 35%, and 20%, respectively. In the case of E. coli, scaffolds with lower gelatin concentrations (1-10%) were more effective, leading to 35-55% proliferation growth. These findings highlight the potential application of gelatin/collagen scaffolds in fabricating industrial products derived from these bacteria.
Keywords: Bacterial cell proliferation; collagen; gelatin; Polymeric electrospinning; scaffolds

Manganese(i)-catalyzed dehydrogenative borylation of terminal alkynes - Ghanwat, Pratiksha B.; Bora, Debashree; Pandya, Rinu; Vanka, Kumar; Saha, Biswajit; Sen, Sakya S. (Dalton Transactions, 2025)
Compounds containing carbon-boron bonds serve as valuable intermediates for constructing more complex molecules by transforming these bonds into other carbon-element bonds. The catalytic dehydrogenative borylation of carbon-hydrogen bonds using HBpin presents an appealing method for synthesizing carbon-boron bonds. While this approach has been extensively explored with noble metals for various types of carbon-hydrogen bonds, its application with manganese-based catalysts remains rare. This study explores a dehydrogenative borylation process employing an Earth-abundant transition metal catalyst, FcbpyMn(CO)3Br (Mn(i)), in combination with HBpin under mild conditions. Arylalkynes featuring electron-withdrawing, electron-donating, and heteroaryl substituents yielded good to excellent results. Thorough DFT calculations were performed to understand the mechanism.

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.

Methoxyl-containing hyper-crosslinked polymer from largely bio-based biphenyl methyl ether and its application in lithium-sulfur battery - Wale, Apparav K.; Das, Anoushka K.; Patil, Nita R.; Shelke, V. Manjusha; Ambade, V. Ashootosh; Wadgaonkar, Prakash P. (Reactive & Functional Polymers, 2025)
A new biphenyl methyl ether viz 2,2 `,3,3 `-tetramethoxy-5,5 `-bis(methoxymethyl)-1,1 `-biphenyl (TBMB) was synthesized starting from vanillin via three-step reaction sequence. The self-polycondensation of TBMB by employing two Bronsted acid catalysts, viz, p- toluenesulfonic acid (PTSA) and trifluoromethanesulfonic acid (TFSA) led to the formation of organic hyper-crosslinked polymers (HCPs) containing built-in methoxyl groups. HCPs were characterized by FTIR, solid state 13 C NMR, XPS, XRD, TGA, BET, and FESEM analysis techniques. HCPs synthesized using PTSA (HCP-PTSA) and TFSA (HCP-TFSA) exhibited a Brunauer-Emmett-Teller (BET) surface area of 480 +/- 5 and 590 +/- 4 m2/g, respectively and consisted of hierarchical pore structures with both micropores and mesopores. HCP-TFSA was evaluated as an active coating layer on conventional polypropylene (PP) separator in lithium-sulfur batteries to suppress the polysulfide shuttling on account of the ability of methoxyl groups to anchor soluble polysulfide species via coordination. The significant polysulfide adsorption capacity and improved cycling stability with a capacity of 617.2 mAh g- 1 at 0.5C and 99% capacity retention highlighted the potential of porous HCP containing built-in methoxyl groups in the development of attractive lithium-sulfur battery systems.
Keywords: Active coating layer; bio-based; Biphenyl methyl ether; Hyper-crosslinked polymer; lithium-sulfur battery; Methoxyl groups; Self-polycondensation

Microbiome knowledge graph as a tool to understand bacteria-host associations - Pudavar, Anand Eruvessi; Baksi, Krishanu Das; Pokhrel, Vatsala; Kuntal, Bhusan K. (Archives of Microbiology, 2025)
Gut bacteria are well known to significantly influence human health and physiology. Knowledge Graph (KG) can effectively integrate the heterogenous factors modulating gut bacteria-host associations. Limited studies describe the construction and application of KGs capturing these associations for domain experts. This work outlines a methodology for constructing microbiome-centric KG and demonstrates how it enhances conventional microbiome data analysis workflows. Towards construction and deployment of this domain centric KG, methodologies involved in collection of data, selecting relevant entities and relationships, and preprocessing them are discussed. Key relevant entities include bacteria, host genetic and immune factors, chemicals and diseases. The KG construction in both RDF (Resource Description Framework) and LPG (Labeled Property Graph) models are demonstrated. Comparison of the querying techniques in both these models and applications of the KG using biologically relevant case studies are also presented. Overall, the work is intended to provide domain experts with a complete protocol for construction of a microbiome-centric KG starting from entity selection and schema design to utilizing the KG for microbiome data analysis and hypothesis generation.
Keywords: Bacteria-host association; Bioinformatics; Knowledge graph; Knowledge graph question answering; Microbiome

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.

A Molecular View of Lipid Nanoparticles: Insights into their Morphology and Structural Plasticity - Porte, Sudha; Vadhana, V.; Sengupta, Durba (Small, 2025)
Lipid nanoparticles (LNPs) have emerged as versatile delivery vehicles for nucleic acid-based therapeutics. Despite their increasing importance, the molecular structure and physico-chemical characteristics of LNPs still remain unclear. In this review, the structural features and phase behavior of LNPs are highlighted. First, the various compositional elements, such as cationic lipids, helper lipids and sterols are discussed, illustrating their functional roles in the self-assembly and stability of LNPs. Molecular models derived from experimental and computational approaches are discussed to provide insights into the structural organization of the LNP components. The influence of sterols and helper lipids in modulating LNP architectures, including membrane fluidity and phase separation, which are key factors for both fusion potential and endosomal escape, is discussed. Variations in sterol content and headgroup chemistry can induce transitions from lamellar to non-lamellar structures, thereby influencing gene transfection outcomes. Further, how cationic lipids induce structural phase transitions, such as lamellar-to-hexagonal and inverse cubic rearrangements under physiological and acidic pH, mimicking extracellular and endosomal conditions, are described. These transitions play a pivotal role in ribonucleic acid (RNA) release and membrane fusion events. This comprehensive review allows to reconcile molecular and structural dynamics that would be necessary for rational design of RNA delivery systems.
Keywords: drug delivery; lipid nanoparticles; phase separation; vaccine delivery

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

Nickel-catalyzed regioselective C―H alkynylation of pyridones and isoquinolinones using alkynyl bromides - Verma, Suryadev K.; Patil, Harshal R.; Punji, Benudhar (ChemCatChem, 2025)
A straightforward and efficient protocol for the regioselective C & horbar;H alkynylation of 2-pyridones and isoquinolinones with bromoalkynes under nickel catalysis is described. The alkynylation reaction is enabled by a simple and inexpensive Ni(OTf)2/tBubpy catalyst system and uses easily accessible bromoalkynes. The protocol demonstrates a broad substrate scope with up to 95% yield (42 examples) and accommodates synthetically valuable functionalities, such as halides, trifluoromethyl, nitrile, ether, thioether, alkyl silanes, and alkene, as well as heteroarene moieties like pyridinyl, furanyl, and thiophenyl. The pyridinyl directing group on alkynylated 2-pyridones can be smoothly removed to give C6-alkynylated free NH-pyridone. Preliminary mechanistic studies suggest that the alkynylation proceeds via a 2e- oxidative addition pathway involving crucial C & horbar;H activation.
Keywords: alkynylation; C & horbar; H Activation; Mechanism; Nickel; pyridones

NiFeMo layered triple hydroxide and MXene heterostructure for boosted oxygen evolution reaction in anion exchange membrane water electrolysis - Pal, Santanu; Chaturvedi, Ekta; Das, Chandni; Sinha, Nibedita; Ahmed, Tanbir; Roy, Poulomi (Nanoscale, 2025)
Efficient, low cost and stable electrocatalysts are highly desirable for overcoming the sluggish kinetics of the oxygen evolution reaction (OER) in alkaline water electrolysis for hydrogen production. Interfacial engineering of heterostructures is quite beneficial for improving charge transfer efficiency at the interface. In this context, heterostructures of layered triple hydroxides (LTHs) and MXenes have shown great potential as OER electrocatalysts owing to their 2D-2D structure and unique physiochemical properties. Coupling LTHs with MXenes can potentially enhance their conductivity and stability, thereby boosting OER activity. In this study, we report a heterointerface between NiFeMo-LTH on Ti3C2Tx MXene, which exhibited superior catalytic activity and stability in alkaline freshwater and seawater, reducing the activation energy. Importantly, the heterostructure achieved a current density of 100 mA cm-2 at the cost of 292 mV and 340 mV overpotentials in alkaline saline water and real seawater, respectively, and showed robustness over 100 h without hypochlorite formation in alkaline real seawater, exhibiting corrosion-resistant behaviour. Moreover, NiFeMo-LTH/MXene explored in alkaline anion exchange membrane water electrolyzer (AEMWE) achieved a current density of 750 mA cm-2 at 2.16 V cell voltage at an operating temperature of 60 degrees C with an energy efficiency of 60.5%. Raman analysis and XPS analysis post stability test demonstrated easy electron transfer from LTH to MXene at the heterointerface, leading to the formation of NiOOH electroactive species that facilitated the OER activity.

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.

Palladium-catalyzed regioselective C(4)-H fluoroalkoxylation of indoles through weak chelation assistance - Vijaykumar, Muniyappa; Gonnade, Rajesh G.; Punji, Benudhar (ChemCatChem, 2025)
Installing fluoroalkyl motifs into biorelevant indoles is particularly interesting due to their ubiquitous presence in drug molecules. Herein, we demonstrate the regioselective C4 fluoroalkoxylation of indoles using fluoroalcohols via palladium-catalyzed chelation-assisted C & horbar;H activation. The weak chelating benzoyl moiety at the C3 position acts as a directing group for remote C(4)& horbar;H fluoroalkoxylation of diversely substituted indoles. This methodology demonstrates a high level of regioselectivity and tolerates a range of crucial functional groups, yielding diverse trifluoroalkoxylated indoles in moderate to good yields. Removal of directing/protecting groups and further functionalization established the synthetic utility of the methodology. A preliminary mechanistic investigation is conducted by isolating the palladacycle intermediate and performing the deuterium scrambling study. The regioselective C4 fluoroalkoxylation of indoles with various fluoroalcohols is achieved by the palladium-catalyzed weak chelation assistance strategy. The reaction is compatible for a range of important functionalities and proceeds via the intermediacy of a six-membered palladacycle following a Pd(II)/Pd(IV) pathway. image
Keywords: C-H activation; indoles; Palladium; Regioselective; Trifluoroalkoxylation

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.

Platinum-free electrocatalysts based on electrodeposited Co-Mn-Ni alloys for efficient electrocatalytic alkaline water splitting - Chandran, M. Athira; Dutta, Pritha; Singh, Ashutosh K.; Prasad, Bhagavatula L. V. (ACS Applied Energy Materials, 2025)
The development of a Pt-free electrocatalyst for efficient and stable water splitting is crucial for the commercialization of green hydrogen production. A low-cost electrocatalyst with good hydrogen and oxygen evolution activities (HER and OER, respectively) displaying long durability is the first step in this direction, and if the catalyst can be synthesized via an easy, convenient, and scalable procedure, that would be an added advantage. Multicomponent alloys, with their tunable compositions and abundant active sites, present a promising solution in this direction. Herein, a cost-effective CoMnNi (CMN) alloy is synthesized via electrodeposition and with optimized composition by tuning the electrolyte concentration and deposition potential to enhance electrocatalytic performance. The resulting single-phase alloy exhibits a high electrochemical surface area with an average particle size of similar to 4 nm, demonstrating excellent hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) activities in 1 M KOH, with overpotentials of 121 mV at -10 mA cm-2 and 285 mV at 20 mA cm-2, respectively. Moreover, the catalyst exhibits remarkable stability, sustaining 100 h of operation at 100 mA cm-2. The CMN alloy also performs efficiently under harsh conditions, including 6 M KOH and alkaline seawater, in both symmetric and asymmetric cell configurations. This work highlights the potential of multicomponent alloys as durable, high-performance electrocatalysts for scalable water splitting, paving the way for sustainable hydrogen production.
Keywords: alkaline seawater; electrocatalysis; Electrodeposition; hydrogen evolution reaction(HER); multicomponentalloy; oxygen evolution reaction (OER); stability; watersplitting

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

Precursor-dependent heteroatom diversity in luminescent carbon quantum dots: their impact on physicochemical properties and free radical scavenging and antibacterial activities - Konwar, Pollab Mohan; Devi, Suman; Pandey, Satish Kumar; Devi, Khomdram Sandhyarani; Devi, Ayekpam Bimolini; Luwang, Meitram Niraj (Langmuir, 2025)
The fabrication of a multifunctional carbon quantum dot (CQD) from a novel carbon source is still continuing to be demanding and fascinating. The carbon precursor plays a crucial role in developing any particular properties of a CQD to suit a specific application. In this study, green (Rhus chinensis fruits) as well as chemical-based (ascorbic acid and urea) carbon sources were used for the fabrication of CQDs using a simple, cost-effective, and eco-friendly method. The various physicochemical and optical properties of R. chinensis fruit-derived CQD (CQD-RCF) and urea-assisted ascorbic acid-derived CQD (CQD-AAU) were thoroughly investigated by using multiple characterization techniques such as XRD, TEM, HR-TEM, Raman, XPS, FT-IR, UV-vis, PL, and zeta potential. The synthesized CQDs were screened for antioxidant properties by a DPPH assay and antibacterial activity by the agar tip-well method. Both of these synthesized CQDs exhibited a variety of dissimilarities regarding their heteroatom compositions and surface functional groups, which subsequently led to an enhanced DPPH radical scavenging efficacy of CQD-AAU and a declared antibacterial efficacy of CQD-RCF. Therefore, the outcome of this study shows that the physicochemical properties and functionalities of CQDs are influenced by the chemical composition of the precursor material.

Probing solvent fluctuations in deep eutectic solvents: Influence of probe charge and nano-domain localization - Chowdhury, Tubai; Pathania, Akhil; Ravindranathan, Sapna; Bagchi, Sayan (Journal of Chemical Physics, 2025)
Deep eutectic solvents (DESs) segregate into hydrogen bond acceptor or hydrogen bond donor (HBD) rich nano-domains, leading to molecular heterogeneity. Understanding how this heterogeneity affects the DES structure and dynamics is essential. In this study, we used two-dimensional nuclear magnetic resonance (2D NMR) and two dimensional infrared (2D IR) spectroscopies, combined with molecular dynamics (MD) simulations, to investigate solvation structure and dynamics in two choline chloride-based DESs with different HBDs-levulinic acid and glycolic acid. We introduced two thiocyanate vibrational probes, methyl thiocyanate (CH3SCN, neutral) and ammonium thiocyanate (NH4SCN, anionic), which selectively localize in specific nano-domains. 2D NMR provided insights into solvent structure and probe location, while 2D IR captured solvation dynamics. Our results show that these small probes do not alter the solvent structure, regardless of charge. However, solvation dynamics depend on long-range electrostatic ordering in the DES and the local shielding effects of the nano-domain where the probe resides. MD simulations complement experimental findings, providing a molecular-level understanding of solvation in DESs.

Proteome profile of stress test assessed cardiovascular disease risk-prone diabetic subjects - Patil, Yugendra R.; Tiwari, Shalbha; Unnikrishnan, A. G.; Kulkarni, Mahesh J. (Journal of Cardiovascular Translational Research, 2025)
Cardiovascular disease (CVD) is the leading cause of death in the diabetic population. There is a need for specific predictive markers to assess CVD risk. The present study explored the plasma proteome profile of treadmill test (TMT) assessed diabetic stress test positive (DSTP) and diabetic stress test negative (DSTN) subjects by performing a SWATH-MS-based label-free quantitative mass spectrometry approach to identify differentially expressed proteins (DEPs). CVD-relevant DEPs were further validated using a targeted mass spectrometry approach (MRM-HR). It was observed that CO4B, PON1 and LUM exhibited considerable differential expression in both the MS approaches, and ROC analysis showed significant AUC (0.97, 0.79 and 0.77, respectively). Overall, the present study reports these proteins as potential alternative markers for TMT in assessing CVD risk. These markers can possibly overcome the limitations of TMT with further validation in the large cohort.Graphical AbstractAn overview of experimental approaches used in the current study. The study design depicts diabetic subjects assessed for cardiovascular risk by TMT or stress test. The experimental design shows the use of the SWATH-MS approach to identify differentially expressed proteins and validate CVD-related proteins with targeted MS approaches such as MRM-HR. Finally, CO4B, PON1 and LUM exhibited significant AUC in ROC analysis, indicating their potential marker capabilities to predict CVD in diabetic subjects.
Keywords: cardiovascular disease; Diabetes; Multiple reaction monitoring; Plasma markers; Proteome profile; Quantitative mass spectrometry

Pt-based 3D electrocatalyst with process-friendly features for PEMFCs possessing fast activation and improved mass-transfer properties - Pandikassala, Ajmal; Nadumattuvayil, Varsha; Singh, Mayank U.; Jadhav, Swapnil D.; Yoyakki, Athira; Kurungot, Sreekumar (Advanced Sustainable Systems, 2025)
Polymer-electrolyte-membrane fuel cells (PEMFCs) face the challenges like slow oxygen reduction reaction (ORR) kinetics and limited mass transport at high current densities, which affects their performance. The efficient water removal from the cathode is essential to improve oxygen diffusion. Addressing this, a catalyst is presented with platinum (Pt) nanoparticles distributed within a 3D carbon network (Pt/3DPDC) derived from the polydopamine-coated melamine foam. This unique architecture enhances Pt utilization and water management due to its high porosity and ample free spaces, providing a process-friendly feature for the electrode under PEMFC conditions. The pores and accessible texture of the 3D polydopamine derived carbon (3DPDC) framework facilitate ionomer uptake during the electrode fabrication, extending the active triple-phase boundary and improving the membrane electrode assembly (MEA) performance. The high porosity of Pt/3DPDC is mitigated by adding a small amount of commercial fuel cell catalayst (Pt/C), which maintains the effective catalyst number density per unit area by utilizing the excess porosity of the 3DPDC framework. This controlled interplay of the unique catalyst structure and spatially confined distribution of Pt/C within the Pt/3DPDC framework offers fast activation, reduced electrode flooding, and improved current densities across the operating potential window. This carefully engineered catalyst, designed through bottom-up strategies, is a promising electrocatalyst for practical PEMFC applications.
Keywords: Oxygen Evolution Reaction; oxygen reduction reaction; rechargeable flexible zinc-air battery

A Pt-Based Carbon-Free Cathode with Embedded Oxygen Nanoreservoirs: A Promising Approach for Oxygen Buffering to Aid Oxygen Reduction Reactions of PEMFCs - Yoyakki, Athira; Kumar, Sachin; Pandikassala, Ajmal; Jadhav, Swapnil D.; Vinod, C. P.; Kurungot, Sreekumar (ACS Catalysis, 2025)
For practical applications of proton exchange membrane fuel cells (PEMFCs), the system needs to be operated by employing air in the cathode instead of pure oxygen (O2). This makes it necessary to develop innovative electrode engineering solutions so that the system can function well even in oxygen-lean environments under the realistic working conditions of PEMFCs. Taking this into account, we introduce Pt/SiO2@CeO2-30%, an engineered electrocatalyst with potentially generated oxygen vacancies (Ov), which can immensely contribute toward the enhancement in the O2 availability in oxygen-lean conditions like the air feed conditions, allowing an effective control of the overpotential related to the oxygen reduction reactions (ORRs) at the electrode level. The meticulously crafted Pt-CeO2 interface serves as one of the appreciable structural attributes of the present catalyst, facilitating oxygen spillover toward the Pt environment, aided by the creation of the immense Ov along the nano CeO2 phase of the catalyst. In addition to the benefit of addressing the oxygen-lean conditions and overcoming the limitations of the state-of-the-art catalysts, usage of a noncarbonaceous support like SiO2 to house the Pt and CeO2 nanoparticles has been anticipated to lessen the corrosion problems, a major drawback associated with the carbon-based ORR catalysts. Apart from this, a significant contribution of SiO2 to the self-humidification of the ionomer interface plays a crucial role in enabling the MEA to work under low relative humidity conditions, which can be attributed to an additional benefit of the current composition of the catalyst. The catalyst demonstrated a promising ORR performance with a substantial improvement in H2-air feed circumstances and better corrosion resistance when tested with a membrane electrode assembly (MEA) in a single-cell configuration, illustrating the practical feasibility in a realistic system-level validation.
Keywords: carbon corrosion; carbon-free electrocatalyst; oxygen buffering; oxygen reductionreaction; oxygen spill over; protonexchange membrane fuel cell

Quality by design-based development and validation of a stability-indicating RP-HPLC method for quantitative estimation of enzalutamide in eutectic mixtures - Wannur, Vishal Irappa; Patil, Archana S.; Sawadi, Bhavana; Koli, Rahul; Shaligram, Parth Shailendra; shet, Nagabhushan; Gonnade, Rajesh G. (SSC Plus, 2025)
Metastatic castration-resistant prostate cancer presents a significant clinical challenge, with Enzalutamide—an androgen receptor inhibitor—serving as a standard therapeutic agent. Despite its efficacy, poor aqueous solubility (Biopharmaceutics classification system Class II) limits its bioavailability, necessitating advanced formulation strategies. This study reports a robust and validated Reverse Phase High Performance Liquid Chromatography (RP-HPLC) method for quantifying enzalutamide in bulk and eutectic formulations. A Quality by Design framework employing a Box–Behnken design was used to optimize chromatographic parameters: 60% acetonitrile, 1 mL/min flow rate, 30°C column temperature, and 234 nm detection wavelength. The method exhibited strong linearity (2–12 µg/mL, r2 = 0.9985) with a limit of detection and limit of quantification of 0.464 and 1.40 µg/mL, respectively. Validation per International Council for Harmonisation Q2 (R1/R2) confirmed accuracy, precision, robustness, and system suitability. Forced degradation studies verified its stability-indicating capability. Eutectic mixtures with succinic acid, caffeine, and ferulic acid were prepared via liquid-assisted grinding and characterized using powder x-ray diffraction, confirming crystalline eutectic formation. Recovery ranged from 96.7% to 99.8%, supporting the method's applicability in routine analysis and formulation development. Greenness evaluation using various tools confirmed the method's low environmental impact and high operational feasibility. This validated RP-HPLC method enables reliable quantification of enzalutamide, supporting the development of novel bioavailability-enhancing formulations for effective prostate cancer management.

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

Regioselective difluoroalkylation of 2-pyridones with fluoroalkyl bromides enabled by a nickel(II) catalyst - Pradhan, Chandini; Khandelwal, Disha; Punji, Benudhar (Chemistry-An Asian Journal, 2025)
Regioselective C-H difluoroalkylation of diverse 2-pyridones with ethyl bromodifluoroacetates and bromodifluoroacetamides is accomplished by using a (dppf)NiCl2 catalyst under mild conditions. This efficient protocol could deliver a variety of C-3 difluoroalkylated pyridones with the tolerance of a range of highly susceptible functionalities, such as -Cl, -Br, -I, -COMe, -CN, -NMe2 and -NO2, including heteroarenes like pyridinyl, furanyl, thiophenyl and carbazolyl moieties. A preliminary mechanistic study suggests the radical pathway for the reaction involving fluoroalkyl radical intermediate.
Keywords: 2-pyridones; Difluoroalkylation; Nickel; radical intermediate; Regioselectivity

Relativistic extended-coupled-cluster calculations of P , T -odd sensitivity parameters for diatomic molecules - Talukdar, Kaushik; Nayak, Malaya K.; Vaval, Nayana; Pal, Sourav (Journal of Chemical Theory and Computation, 2025)
We demonstrate the first application of the four-component relativistic extended-coupled-cluster (ECC) method, a variational approach, to determine the P , T -odd molecular electronic structure parameters necessary for high-precision spectroscopic measurements on ultracold molecules. We calculate the P , T -odd sensitivity parameters for two moderately heavy, laser-coolable diatomic molecules (SrH and SrF), as well as two relatively lighter open-shell molecules (CaH and CaF) in their ground electronic state, 2 Sigma 1/2. The hyperfine structure constants of 87Sr in the SrF and SrH molecules are also computed and compared with available experimental results to assess the accuracy of our calculations. Furthermore, we examine the roles of electron correlation, relativity, basis set, and virtual spinors in ECC calculations of the sensitivity parameters. Our study reveals that the ECC method is a reliable technique for studying P , T -odd properties of diatomic molecules such as CaH, CaF, SrH and SrF, yielding results in very good agreement with those obtained using two widely employed analytic approaches: the Z-vector technique and the linear expectation-value method within the relativistic single-reference coupled-cluster singles and doubles framework.

Residence time distribution of powders in a vertical single screw reactor: experiments using salt-coated tracer particles and simulations - Rajendra, R. Sriram; Palgadhmal, Anil V.; Kulkarni, Amol A. (Particuology, 2025)
The use of single and twin-screw extruders for solid-phase reactions is a promising method to intensify a process in a more sustainable manner. In this manuscript, we report a detailed analysis of the residence time distribution (RTD) in vertical single-screw reactors. The results will help in the selection of the right screw design that would help achieve the desired residence time, which is necessary for a reaction to happen. Experiments were conducted in three vertical screw reactors (having fixed shaft diameter) with varying dimensions using granular free-flowing powders of sodium chloride and silica with a mean particle size of similar to 25 mu m. RTD behavior was modeled using the radial particle velocities in the screw reactor's centrifugal field. Further, a method is proposed for estimating the axial dispersion coefficient of dry powders in such sheared flows using true and bulk densities of the powder and the screw shear rate. This dispersion coefficient is used in the axially dispersed plug flow model to describe the RTD behavior of screw reactors with acceptable accuracy. The theoretically predicted and experimentally obtained dispersion coefficients are found to be similar thereby confirming the suitability of the model. (c) 2025 Chinese Society of Particuology and Institute of Process Engineering, Chinese Academy of Sciences. Published by Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.
Keywords: Bulk density; Centrifugal field in screw reactor; Particle inertial number; Powder dispersion coefficient; Powder flow; Single-screw extruder

Resolving salt-cocrystal conundrum in multicomponent crystals by using X-ray quantum crystallography - Sudheendranath, Athul; Tothadi, Srinu; Pradhan, Amit Kumar; Prajapati, Aditya Kumar; Nangia, Ashwini; Thomas, Sajesh P. (Journal of Physical Chemistry C, 2025)
The structural identity of multicomponent crystals as a salt or cocrystal is dictated by the proton transfer state between the molecular components. In pharmaceutical drugs, solid-state forms such as salts or cocrystals can have significantly distinct stability, dissolution, and solubility profiles. The accurate location of proton positions is a formidable task using conventional X-ray crystallography, as the atomic scattering factors are based on spherical electron density models. Herein, we demonstrate that the X-ray quantum crystallographic (QCr) technique of Hirshfeld Atom Refinement (HAR), based on aspherical atomic scattering factors, can be effectively employed to resolve this riddle. Our HAR models accurately located the proton positions, thus distinguishing salts, cocrystals, and continuum crystal structures, which are substantiated by the N 1s binding energies from X-ray photoelectron spectroscopy (XPS) corresponding to the base components in a series of crystals. The QCr models reveal the subtle features of electron localization and bonding around the double-well potential in the intermolecular proton-transfer regions in these crystals.

Rongalite-promoted self-dimerization of 3-acylidene-2-oxindoles: a diastereoselective route to synthesis of bispirooxindoles - Chaudhari, Suryakant S.; Nichinde, Chandrakant B.; Patil, Baliram R.; Girase, Amardipsing S.; Kaulage, Sandeep H.; Kinage, Anil K. (Organic & Biomolecular Chemistry, 2025)
A facile and efficient one-pot rongalite-mediated self-dimerization of 3-acylidene-2-oxindoles has been developed for the diastereoselective synthesis of highly functionalized dispirocyclopentanebisoxindoles. The reaction proceeds via a domino sequence involving intermolecular Michael addition followed by intramolecular aldol cyclization under basic conditions. Rongalite, an inexpensive and readily available reagent (similar to\$0.03 per g), plays a crucial role in promoting the transformation, offering significant advantages such as operational simplicity, step economy, scalability to gram-scale synthesis, and potential for post-functionalization. This methodology provides an efficient route to structurally complex oxindole frameworks with high stereocontrol, demonstrating broad synthetic utility.

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

SANS and SAXS investigation of the melt state structure in disentangled ultrahigh molecular weight polyethylene - Sharma, Aakash; Kruteva, Margarita; Willner, Lutz; Romano, Dario; Porcar, Lionel; Dulle, Martin; Zhou, Fuhai; Rastogi, Sanjay; Richter, Dieter (ACS Macro Letters, 2025)
Disentangled ultrahigh molecular weight polyethylene exhibits a time-dependent increase in rheology modulus when molten. This originates from its kinetically evolving heterogeneous microstructure consisting of disentangled and entangled regions. We report a quantitative analysis of this microstructure using X-rays and neutrons that capture the signatures of these regions. We analyze the absolute intensities to obtain the volume fraction and size distribution of the disentangled domains in the melt. Employing neutrons, we follow the changes in these parameters with time. The trends are qualitatively similar to those of the previous rheological observations. Our methodology also provides an experimental verification of the theoretical report by McLeish, T. C. B. Soft Matter 2007, 3 (1), 83-87, which predicts the presence of high density disentangled domains in a low density entangled matrix. The analysis presented here is a useful instrument for unveiling the origin of differences in the properties of polymers obtained through different processing routes.

Sequential nitro-michael addition and reductive cyclization cascade reaction for diastereoselective synthesis of multifunctionalized 3,3′-pyrrolidinyl-spirooxindoles - Nichinde, Chandrakant B.; Bhati, Meema; Girase, Amardipsing S.; Patil, Baliram R.; Chaudhari, Suryakant S.; Gamidi, Rama Krishna; Joshi, Kavita; Kinage, Anil K. (European Journal of Organic Chemistry, 2025)
In this investigation, we elucidated, one-pot two stage efficient synthesis of multifuctionalized spiro[oxindole -3,3 `-pyrrolidine]. The methodology proceeds via organocatalyzed nitro-Michael addition reaction between indolylidenecyanoesters and nitroalkanes to formed nitro-Michael adduct which transformed into multifunctionalized 3,3 `-pyrrolidinyl-spirooxindoles by metal catalyzed reductive cyclization cascade. DFT investigations were conducted to elucidate the mechanism underlying the preferential reduction of the nitro group, with subsequent attack on the nitrile and ester groups remain inert throughout the reaction process. The approach is operationally simple, easily scalable, exhibits compatibility with readily accessible starting material and catalysts, thereby emphasizing cost-effectiveness.
Keywords: 3 `-pyrrolidinyl spirooxindoles; DFT study for regioselective cyclization; Diastereoselective 3; organocatalysis; Pd/C catalysed partial reductive spirocyclization

Silylene-copper(i) catalysis: regioselective protoboration of terminal alkynes - Kaulage, Sandeep H.; Shah, Brij Kumar; Panday, Rishukumar; Sharma, Himanshu; Vanka, Kumar; Khan, Shabana (Chemical Communications, 2025)
Herein, we report an efficient regioselective protoboration of the terminal alkynes catalyzed by newly synthesized silylene-copper(i)-aryl complexes. This method offers a broad substrate scope, good functional-group compatibility, and a gram-scale synthetic ability. The insight into the mechanistic cycle is also provided with the support of experimental and theoretical studies.

Simple freeze-thaw based method for efficient purification of recombinant human proinsulin from inclusion bodies - Rajesh, S.; Jathar, Swaraj; Banarjee, Reema; Sharma, Monika; Palkar, Shivani; Shankar, S. Shiva; Kulkarni, Mahesh J. (Protein Expression and Purification, 2025)
Insulin is a pivotal peptide hormone essential for regulating glucose homeostasis. It has been known for over 100 years, but its production and purification methods are still under improvement. Escherichia coli based bacterial expression system is primarily used for insulin production. The human insulin protein expressed in bacteria usually forms inclusion bodies, complicating the purification process. Traditionally, insulin purification is a timeconsuming process involving urea-based denaturation methods, and various refolding techniques, followed by extensive chromatographic methods. Here, we report an easy and efficient purification of human proinsulin involving freeze-thaw based solubilization method. The extracted proinsulin inclusion bodies are treated with different concentrations of urea, followed by a freeze-thaw based solubilization. The freezing was carried out at various temperatures, mainly -80 degrees C, -20 degrees C, and -196 degrees C to determine the optimum condition for solubilization. Highest solubilization of proinsulin from the inclusion body was achieved with 0.5M urea and -20 degrees C. Further Nickel NTA-based purification was performed, and the purified protein was characterized for disulfide mapping by high-resolution mass spectrometer (HRMS). We also performed glucose uptake assays to validate the functional properties of purified proinsulin. This freeze-thaw based mild solubilization approach is a fast and effective method for getting bioactive proinsulin, which will help further design better purification and processing strategies for insulin production.
Keywords: Diabetes; Disulfide mapping; glucose; insulin; Mass spectrometry

Squaraine dyes as efficient photoredox catalysts for PET-RAFT polymerization in batch and flow modes accelerated by suppression of dye aggregation - Patil, Anil M.; Nawghare, Indrajeet S.; Nithyanandhan, Jayaraj; Ambade, Ashootosh V. (Macromolecules, 2025)
Organic photoredox catalysts (PCs) based on squaraine dyes are investigated for photoinduced electron transfer-reversible addition-fragmentation chain transfer (PET-RAFT) polymerization under visible-light (lambda max = 485 nm) irradiation in the presence of triethylamine that suppresses self-aggregation of dye and accelerates the polymerization. Several commonly used PCs are also screened, and self-aggregation is found to be reduced with triethylamine, thus providing a simple and effective approach to reduce aggregation of PCs. There is no induction period, and total polymerization time is shorter for squaraine dye PCs than for reported PCs under similar conditions. The photocatalyst system is amenable to polymerization by using different RAFT agents. Methyl methacrylate and a range of functional methacrylates are polymerized with good control over molecular weight and narrow dispersity in a first-order reaction with a random switch ``ON-OFF'' of the light source and even without an inert atmosphere. The mechanism of polymerization without and with requirement of triethylamine is elucidated using control experiments and found to be an oxidative and reductive electron transfer, respectively. A series of diblock and random copolymers of methyl methacrylate with methacrylate monomers are synthesized. Controlled polymerization is also demonstrated using a continuous-flow method and in an aqueous medium.

Stimulant immobilized bioactive film of functionalized egg albumin blend for wound healing - Gautam, Tripurari Rao; Patel, Pratikshkumar R.; Singam, Amarnath R.; Jagtap, Ashish S.; Desai, Prasad; Gundloori, Rathna V. N.; Pawar, Anil; Dastager, Syed G. (International Journal of Pharmaceutics, 2025)
Wound healing materials with advanced properties that facilitates higher collagen deposition, improved angiogenesis and quick tissue regeneration are crucial for clinical wound management. To meet the requirement, for the first time, our studies focus on engineering bio-originated natural materials, which are tested in combination with the active agents, ascorbic acid (AA), a stimulant and metronidazole (Mtz), an anti-microbial drug. Accordingly, a dual drug (AA, and Mtz) loaded film of functionalized egg albumin (FEA)-poly(vinyl alcohol) (PVA) was fabricated following the solution casting method. The film was characterized for its morphology and physicochemical properties using various analytical tools. The potential of the film as a wound healing material was evaluated, by in vitro drug release, degradation, cell viability, antimicrobial studies, in vivo wound healing, and histopathological analyses. In vitro degradation studies confirmed their degradability in enzymatic and soil burial conditions. Cytotoxicity studies demonstrated their non-toxicity, and the antimicrobial investigations showcased that the material was antibacterial. On the 14th day, the wound closure percentage of the wound induced control group, GI (without treatment) was notably higher at 95 % compared to the test formulation group, GV [FEA-PVA (30/70 w/w) loaded with Mtz and AA (10 % w/w of the total polymer weight), respectively], which exhibited a wound closure of 83 %. Furthermore, the histopathological examinations revealed that the inner wound healing in GV was comparatively better than in GI in terms of angiogenesis, epidermal remodeling, higher collagen deposition, coherency, and tissue regeneration. Consequently, the formulated film can be deemed a suitable wound dressing material.
Keywords: collagen; Dual drug release; Functionalized egg albumin; Polymer blend films; Stimulant; wound Healing

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

Study of magnetism and electrocatalytic properties in perovskite DyCrO3 - Ughade, Supriya; Singh, Dinesh; Poddar, Pankaj (Journal of Alloys and Compounds, 2025)
Uniformly sized perovskite DyCrO3 was synthesized by facile hydrothermal method. Complex interdependence of various parameters such as - pH, crystal growth duration, reaction temperature, precursor, and capping molecules on crystal growth was extensively investigated. The effect of synthesis parameters on the magnetic properties of hydrothermally synthesized DyCrO3 was compared with high-temperature synthesized DyCrO3. DyCrO3's potential for electrocatalytic water splitting in an alkaline medium (1.0 M KOH) was also evaluated. It demonstrates an overpotential of 280 mV for oxygen evolution reaction (OER) and 210 mV for hydrogen evolution reaction (HER). Further, it exhibits promising stability for OER and HER.
Keywords: DyCrO3; Electrocatalytic water splitting; Hydrothermal synthesis; magnetic property; perovskite

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.

Supramolecular self-assembly of glochidonol: a renewable triterpenoid from glochidion tomentosum - Patil, Harshal S.; Jagadeesh, K. S.; Dinore, Jaysingh; Sharanappa, P.; Baviskar, Ashwini S.; Thulasiram, Hirekodathakallu V. (Chemistryselect, 2025)
Glochidonol a lupane pentacyclic (6-6-6-6-5) triterpenoid isolated from Glochidion tomentosum, exhibited exceptional gelation ability compared to the screened lupane- and oleanane-type triterpenoids. This study represents the first report on the self-assembly behavior of glochidonol in various liquids. The molecule self-assembled to form gels in all tested aromatic solvents, whereas no gelation was observed in water or phosphate buffer. The structural and physical properties of the self-assembled glochidonol were characterized using optical microscopy, scanning electron microscopy, atomic force microscopy, and Fourier-transform infrared spectroscopy. Additionally, the glochidonol-based self-assembled fibrillar network was utilized for the encapsulation of fluorescein isothiocyanate as a model drug, highlighting its potential for biomedical applications. A glochidonol-based gel loaded with doxorubicin exhibited sustained, diffusion-mediated drug release into PBS, accompanied by partial gel degradation. Fluorescence analysis confirmed release suggesting drug-gel interactions and diffusion. The glochidonol-based gel demonstrated sustained, diffusion-controlled doxorubicin release with partial degradation under physiological conditions.
Keywords: Glochidion tomentosum; Glochidonol; Organo gelator; Self-assembly; Triterpenoids

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 cellulose nanofiber extraction from Borassus flabellifer: a comprehensive study and analytical insights - Surya, S.; Soman, Arathy; Krishnan, Akhil; Suresh, M. Parvana; Neenu, K. V.; Ajithkumar, T. G.; Parameswaranpillai, Jyotishkumar; Begum, P. M. Sabura; Dominic, C. D. Midhun (Biomass Conversion and Biorefinery, 2025)
Cellulose, a biodegradable and renewable material, is versatile and transforms various fields. This work uses a chemo-mechanical method to discuss the extraction and analysis of palmyra (Borassus flabellifer) fruit derived cellulose nanofibers (PFCNF). The mild acid treatment, steam explosion, and homogenization could increase the physico-chemical properties of Borassus flabellifer fiber. The chemical composition and FTIR analysis confirmed the successful elimination of the hemicellulose, lignin, and other extractives in the palmyra fruit pulp. The solid-state 13C NMR proved the cellulose type I structure of the extracted PFCNF. The crystallinity index of PFCNF was found to be 57%. The yield of the cellulose was calculated to be 44%. PFCNF exhibited fibrous morphology with a nanodimension of 10-80 nm, validated using scanning electron microscopy and transmission electron microscopy. With progressive treatments, the thermal stability was increased, and the Tmax of PFCNF was 32 degrees C higher compared to the raw fibers. These superior properties further support their potential in eco-friendly packaging, advanced composites, biomedical materials, film production, electronics, coating materials, and paper production.
Keywords: Borassus flabellifer; Biomass; Cellulose nanofiber; Eco-friendly extraction; Sustainable materials; Waste valorization

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

Sustainable UV absorbing bio-plastic films by valorisation of humins and chitosan - Lucas, Nishita; Tambe, Snehal S.; Parate, Roopa; Hengne, Amol; Rode, C. V.; Athawale, Anjali A. (International Journal of Biological Macromolecules, 2025)
Humins, an inevitable bio-refinery waste by-product of sugar dehydration have been efficiently utilized for the first time for developing biodegradable thin films for UV shielding. The films were prepared from chitosan, and humins, a novel combination, aiming towards simultaneous utilization of marine and bio-refinery waste, rendering simple, effective, robust UV absorbing films. The structure-activity relationship of these films were elucidated with the help of different analytical techniques like X-ray diffraction, Fourier transform infrared spectroscopy, Thermogravimetric analysis, UV-vis spectroscopy, Atomic force microscopy, Scanning electron microscopy, Tensile testing, Contact angle measurements and water absorption studies. Intrinsic biodegradability was studied using fungi i.e. Aspergillus niger. Different feedstocks (corncob, rice husk, glucose and xylose) were explored for generating humins. Amongst them, humins derived from xylose were utilized for the preparation of the bio-plastic films of chitosan. The results revealed that, addition of 5.0 % humins was observed to be an optimum concentration yielding films with excellent UV absorption, mechanical properties, and biodegradability. The current work is in perfect alignment with sustainability and green chemistry as it ameliorates waste valorization (lignocellulosic and marine altogether). Further, its innovation stems from the first-hand use of humins for UV absorption, novel combination of biopolymers, use of green raw materials.
Keywords: biodegradable; Chitosan; Humins; Thin films; UV absorption; Waste valorization

syn-Selective hydrosilylation and hydroboration of alkynes at room temperature catalyzed by a phosphine-free (NNN)Fe(ii) complex - Pradhan, Chandini; Dubey, Shivansh; Samal, Pragnya Paramita; Krishnamurty, Sailaja; Punji, Benudhar (Catalysis Science & Technology, 2025)
Catalytic hydrofunctionalization of alkynes is the ideal and atom-economical route to synthesize vinylsilanes and vinylboronates, which are valuable organic building blocks. However, the process suffers from using expensive phosphine-ligated catalysts, sensitive organometallic activators, and elevated reaction temperatures. To overcome these challenges, herein, we developed a series of phosphine-free (NNN)-ligated iron complexes and demonstrated their potential as efficient catalysts for the hydrosilylation and hydroboration of both internal and terminal alkynes using NaOtBu as an activator. The reactions proceeded smoothly using 1.5 mol% catalyst loading at room temperature and provided syn-selective vinylsilanes and vinylboronates. This hydrofunctionalization exclusively delivered mono-silylated and mono-borylated vinyls with tolerance of sensitive functionalities. At the same time, terminal alkynes provided excellent anti-Markovnikov selectivity with thermodynamically feasible beta-(E)-vinylsilanes and beta-(E)-vinylboronates. The presence of an N-H moiety in the ligand backbone is crucial in generating an Fe(ii) active catalyst and facilitating the catalytic process. Mechanistic investigations, including controlled reactions and external additive experiments, were performed to propose a redox-neutral reaction mechanism with iron maintaining its +2 oxidation state throughout the cycle. The DFT energy calculations unanimously support the proposed reaction mechanism.

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, 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

Synthesis framework for designing PtPdCoNiMn high-entropy alloy: a stable electrocatalyst for enhanced alkaline hydrogen evolution reaction - Chandran, M. Athira; Sahoo, Sudeshna; Singh, Ashutosh K.; Prasad, Bhagavatula L. V. (Small, 2025)
High entropy alloys (HEAs) are an emerging class of advanced materials characterized by their multifunctionality and potential to replace commercial catalysts in electrocatalytic water splitting. The synergy among the various alloyed elements in HEAs makes them particularly promising for applications in electrocatalysis. However, preparation of HEA via bottom-up approaches by avoiding the formation of mono, di, and tri metallic alloys in the nanoscale is challenging. This aspect is addressed, in this study by exploring the logical selection of solvents, reducing agents, and capping agents, along with their relative fractions, in the solvothermal synthesis of the HEA comprising platinum-palladium-cobalt-nickel-manganese (PtPdCoNiMn). It is established that the reducing capabilities of both the solvent and reducing agent are crucial for the reduction of each metal to form a single-phase HEA. The synthesized HEA (20 wt.%)/functionalized carbon (FC) demonstrates excellent performance as an HER catalyst, exhibiting a low overpotential of 48.7 mV at -10 mA cm-2 in an alkaline electrolyte. This performance is characterized by high reaction kinetics and stability at elevated current densities. Furthermore, the catalyst shows impressive performance in both simulated and actual seawater. This development reduces the reliance on platinum while enhancing the long-term durability and catalytic efficiency of the electrocatalyst.
Keywords: electrocatalysts; HER; high entropy alloys; solvothermal synthesis

Synthesis of glycolic acid from glyoxal by using hydrotalcite catalyst and kinetic studies - Pandya, Harmitkumar N.; Kamble, Paresh A.; Vinod, Chathakudath P.; Rathod, Virendra; Kantam, Mannepalli Lakshmi (ChemCatChem, 2025)
In this work, Mg-Al hydrotalcite catalysts with different molar ratios were prepared using the co-precipitation method for the synthesis of glycolic acid (GA) from glyoxal. Various reaction parameters such as catalyst molar ratio, time, temperature, catalyst loading, and catalyst poisoning were studied and optimized for better conversion of glyoxal selectively to glycolic acid. Hydrotalcite catalyst with a 2:1 molar ratio of Mg: Al gives 98% conversion of glyoxal with 96% selectivity of glycolic acid at 100 degrees C temperature, 40% catalyst loading, and water as solvent in 8 h. Different characterization methods were used such as XRD, XPS, SEM-EDX, nitrogen adsorption desorption, and CO2-TPD for hydrotalcite catalyst. A kinetic study was also performed to observe the reaction order and activation energy required for the reaction.
Keywords: Glycolic acid; Glyoxal; hydrotalcite; kinetics

Tailoring of rheological properties through hydrophobic interactions in silica-based liquid crystal gels - Sumana, S.; Chakrabortty, Pratyasha; Karumuthil, Subash Cherumannil; Prasad, S. Krishna; Prasad, Bhagavatula L. V. (ChemPhysChem, 2025)
Modification of the intrinsic hydrophilic character of the pristine silica nanoparticles (SiNP) decorated with silanol moieties into a hydrophobic state has been of substantial interest, owing to the amenability to gelation of desirable liquids. Many reports exist on composites of SiNP with liquid crystals (LCs), an epitome of anisotropic soft matter. The fumed SiNP, unlike its precipitated counterpart, has been the preferred variety. A family of colloidal gel systems is reported, consisting of precipitated SiNP in a nematic LC, formed by substituting some native silanols with methyl, butyl, or dodecane chains. Detailed steady state and oscillatory rheological measurements are performed, along with analyses using the soft glass and other viscoelastic models. The study demonstrates that the sophisticated modified fractional models, Kelvin-Voight and Maxwell, proposed for generalized viscoelastic behavior of soft materials, are quite successful in describing these nematic gels as well. The observed nontrivial relationship between the ligand length and the strength of the gel network is elucidated on the basis of a judicious combination of the van der Waals, hydrogen bonding, and hydrophobic interactions, leading to a detailed understanding of the viscoelastic behavior of the composites and the influence of SiNP surface chemistry.
Keywords: fractional viscoelastic models; Hydrophobic; nematic; rheological studies; silica nanoparticles

Thermal properties of polyethylene-grafted sheetlike silsesquioxanes - Sharma, Vivek; Paulbudhe, Uday; Gupta, Poonam; Zalte, Akshat Shirish; Chikkali, Samir H.; Kumaraswamy, Guruswamy (ACS Applied Polymer Materials, 2025)
Polyethylene-grafted layered silsesquioxanes, termed polyethylene-clays (PEC), are nanocomposites comprising polyethylene chains tethered to inorganic sheets with a phyllosilicate-like structure. Here, we report that these nanocomposites show two-stage crystallization on cooling, qualitatively different from previous reports on polyethylene nanocomposites. We employ differential scanning calorimetry (DSC) and small-angle X-ray scattering (SAXS) to study the melting and crystallization of PEC. End tethering of the polyethylene chains to a nanosheet strongly influences the manner in which PEC crystallizes from the melt on cooling. PEC exhibits two-step crystallization, characterized by a sharp high-temperature exotherm, followed by a broader exotherm at lower temperatures, in contrast to a single sharp exotherm for neat polyethylene. SAXS indicates that lamellar stacks form at high temperatures and that the low-temperature exotherm corresponds to the formation of additional lamellae and their insertion within these stacks. PEC exhibits lower peak melting temperature, lower crystallinity, and a wider melting range relative to polyethylene. We show that the progress of crystallization of PEC is determined by its ultraslow relaxation dynamics. In contrast, PEC in xylene solution exhibits a significantly shorter relaxation time than the melt PEC. Such systems exhibited a single exotherm on cooling and SAXS structure factor peaks with peak positions in a ratio of 1:2. We hypothesize that the high melt viscosity inhibits the crystallization-induced decrease in the specific volume of PEC, resulting in tensile internal stresses that determine the observed thermal behavior.
Keywords: clay; Crystallization; Nanocomposite; Polyethylene; silsesquioxane

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

Transit of NEAT1 and MTP11 to the plasma membrane and co-localization to vesicles support a role for exocytosis-mediated export in metal homeostasis - Vetal, Pallavi V.; Jaskolowski, Aime; Poirier, Yves (Physiologia Plantarum, 2025)
Understanding the role and mode of action of nutrient transporters requires information about their dynamic associations with plant membranes. Historically, apoplastic nutrient export has been associated with proteins localized at the plasma membrane (PM), while the role of endomembrane localization has been less explored. However, recent work on the PHOSPHATE 1 (PHO1) inorganic phosphate (Pi) exporter demonstrated that, although primarily localized at the Golgi and trans-Golgi network (TGN) vesicles, PHO1 does associate with the PM when clathrin-mediated endocytosis (CME) was inhibited, supporting a mechanism for Pi homeostasis involving exocytosis. We explored whether CME inhibition can identify other transporters that, although primarily localized at Golgi/TGN at steady-state level, also transit via the PM and are potentially involved in export via exocytosis. We found that, similar to PHO1, Golgi-localized transporters NA EFFLUX TRANSPORTER1 (NAET1) and METAL TOLERANCE PROTEIN11 (MTP11) relocate to the PM when CME is inhibited, both transiently in Nicotiana benthamiana and conditionally in Arabidopsis thaliana. Such PM re-localization of transporters upon CME inhibition is specific, since it does not occur with several other Golgi-associated transporters, including MTP5 and BIVALENT CATION TRANSPORTER 3 (BICAT3), as well as resident Golgi/TGN membrane proteins, such as alpha-1,2-MANNOSIDASE I (Man1) and VESICLE TRANSPORT V-SNARE 12 (VTI12). Additionally, we observed that NAET1, MTP11 and PHO1 all partially co-localize to vesicles. Overall, our study supports a role for synaptic-like vesicle-mediated exocytosis for both NEAT1 and MTP11 in nutrient transport in plants and highlights the importance of assessing the transient localization of Golgi/TGN proteins to the PM.

Ultrabroad near infrared emitting perovskites - Saikia, Sajid; Gopal, Animesh; Rathod, Radha; Joshi, Aprajita; Priolkar, K. R.; Saha, Surajit; Santra, Pralay K.; Shanmuganathan, Kadhiravan; Nag, Angshuman (Angewandte Chemie-International Edition, 2025)
Phosphor converted light emitting diodes (pc-LEDs) have revolutionized solid-state white lighting by replacing energy-inefficient filament-based incandescent lamps. However, such a pc-LED emitting ultrabroad near-infrared (NIR) radiations still remains a challenge, primarily because of the lack of ultrabroad NIR emitting phosphors. To address this issue, we have prepared 2.5 % W4+-doped and 2.8 % Mo4+-doped Cs2Na0.95Ag0.05BiCl6 perovskites emitting ultrabroad NIR radiation with unprecedented spectral widths of 434 and 468 nm, respectively. Upon band-edge excitation, the soft lattice of the host exhibits broad self-trapped exciton (STE) emission covering NIR-I (700 nm), which then nonradiatively excites the dopants. The <img alt="mathematical equation" class="fallback__image" src="https://onlinelibrary.wiley.com/cms/asset/cbbb8722-f036-4e98-91f1-f78348f240a5/anie202415003-math-0001.png" style="box-sizing: border-box; border-style: none; max-width: 100%; vertical-align: middle; color: rgb(0, 0, 0); font-family: "Open Sans", icomoon, sans-serif; font-size: 16px;" /> –donor ligand Cl− reduces the energy of dopant d–d transitions emitting NIR-II with a peak at ~950 nm. Vibronic coupling broadens the dopant emission. The large spin-orbit coupling and local structural distortion might possibly enhance the dopant emission intensity, leading to an overall NIR photoluminescence quantum yield ~40 %. The composite of our ultrabroad NIR phosphors with biodegradable polymer polylactic acid could be processed into free-standing films and 3D printed structures. Large (170<img alt="mathematical equation" class="fallback__image" src="https://onlinelibrary.wiley.com/cms/asset/62119a49-ef5d-4b17-a727-798978412727/anie202415003-math-0002.png" style="box-sizing: border-box; border-style: none; max-width: 100%; vertical-align: middle; color: rgb(0, 0, 0); font-family: "Open Sans", icomoon, sans-serif; font-size: 16px;" /> 170 <img alt="mathematical equation" class="fallback__image" src="https://onlinelibrary.wiley.com/cms/asset/3d2c08c0-4ab8-436a-bc69-603df5328723/anie202415003-math-0003.png" style="box-sizing: border-box; border-style: none; max-width: 100%; vertical-align: middle; color: rgb(0, 0, 0); font-family: "Open Sans", icomoon, sans-serif; font-size: 16px;" /> ), robust, and thermally stable 3D printed pc-LED panels emit ultrabroad NIR radiation, demonstrating NIR imaging applications.

Ultra-small Pd nanoparticles on SBA-15: an efficient catalyst for one-pot reductive alkylation of nitrobenzene with size-dependent activity - Soni, Yogita; Philip, Milda C.; Vinod, Chathakudath P. (Topics in Catalysis, 2025)
One-pot reductive alkylation of nitrobenzene with alcohol is an important organic synthesis reaction to form 2 degrees amines. In the present work, we have demonstrated that Pd/SBA-15 can be an effective catalytic system for this reaction. We have designed ultra-small Pd nanoparticles supported on SBA-15 for the synthesis of secondary amine, N-ethylaniline, through one-pot reductive alkylation of nitrobenzene with ethanol under ambient conditions. Ethanol functions both as the alkylating agent and the solvent in this process. The reaction is driven by the simultaneous hydrogenation of nitrobenzene to aniline, dehydrogenation of ethanol to aldehyde, and condensation of aniline and acetaldehyde to form N-ethylaniline. The size of the Pd nanoparticles plays a decisive role in the product selectivity. The undercoordinated sites present on ultra-small Pd NPs can facilitate ethanol dehydrogenation to acetaldehyde, thereby enhancing the selectivity towards N-ethylaniline compared to larger Pd nanoparticles. We have also studied the effect of different mesoporous supports such as SBA-15, MCM-41, and KIT-6 on the N-ethylaniline selectivity and found that SBA-15 was most selective. We have demonstrated that by carefully designing the catalyst such as controlling the Pd NPs size to obtain the maximum quantity of undercoordinated sites and choosing suitable support, the aliphatic alcohols can also be used for reductive alkylation of nitrobenzene in one-pot with optimum yields of N-alkylaniline.
Keywords: KIT-6; MCM-41; Modified deposition precipitation; nitrobenzene; Pd nanoparticles; Reductive alkylation; SBA-15; secondary amines; Undercoordinated Pd sites

Ultrasound emulsification: effect of additives on dispersed phase volume and droplet size - Gaikwad, Shashank G.; Pandit, Aniruddha B. (Industrial & Engineering Chemistry Research, 2025)
Ultrasonic emulsification of oil and water was carried out to observe the effect of addition of a minimal amount of surfactant. The effect of ultrasound irradiation time, power, and physicochemical properties of oil on the dispersed phase volume and dispersed phase droplet size has been studied. The increase in the irradiation time increases the dispersed phase volume, while it decreases the dispersed phase droplets size. With an increase in the ultrasonic irradiation power, there is an increase in the fraction of volume of the dispersed phase, while the droplet size of the dispersed phase decreases over the same irradiation time. The fractional volume of the dispersed phase is higher for the case of the groundnut oil-water system, while it is low for the paraffin (heavy) oil-water system. The droplet size of soyabean oil dispersed in water is found to be small, while that of paraffin (heavy) oil is found to be large. These variations could be explained on the basis of varying physicochemical properties of the system, i.e., viscosity of oil and the interfacial tension. During the ultrasonic emulsification, a coalescence phenomenon which is relatively weak has also been observed, which can be attributed to the collision of small droplets when the droplet concentration increases (higher dispersed phase hold-up) and the acoustic streaming strength is higher.

Understanding the antimicrobial and antioxidant potential of bioinspired platinum nanoparticles synthesized using ocimum tenuiflorum - Varma, Sanjana; Bamb, Aagam Lalit; Tambe, Sayali A.; Burade, Dimpal K.; Jagdale, Swati; Pande, Bharat; Vamkudoth, Koteswara Rao; Chaudhari, Bhushan P. (BioNanoScience, 2025)
The emergence of infectious diseases has highlighted the need for novel and effective antimicrobial agents. Platinum nanoparticles (PtNPs) could act as a potent antimicrobial agent due to their unique physicochemical properties. However, the chemical or physical synthesis methods of PtNPs have drawbacks, like irregular shape and use of toxic chemicals. These drawbacks can be effectively overcome by using the biological method synthesis. Thus, this study presents the green synthesis of platinum nanoparticles (PtNPs) using Ocimum tenuiflorum leaf extract as a bio-reductant. The study also comprehensively encompasses the role of multiple process parameters for the green synthesis of PtNPs. The high-resolution transmission electron microscopy (HR-TEM) revealed spherical PtNPs with an average size of 2.36 ± 0.5 nm that exhibits excellent stability (zeta potential, −45.67 ± 2.57 mV). Phytochemical analysis of aqueous O. tenuiflorum leaf extract was performed to assess the bioactive compounds like saponins, phenols, and tannins, reducing sugars and flavonoids. The PtNPs demonstrated significant antioxidant activity of 86.9 ± 0.12% at 10 µg/mL. Further, the biosynthesized PtNPs showed efficient antimicrobial activity with a minimum inhibitory concentration (MIC) of 6.25 µg/mL against Escherichia coli and 1.5 µg/mL against Staphylococcus aureus. These findings highlight the therapeutic potential of eco-friendly PtNPs for pharmaceutical and biotechnological applications.

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

Unlocking thermodynamic enolate for kinetically controlled desymmetrizing vinylogous (4+1) carbospiroannulation - Singh, Sanjay; Singh, Abhijeet; Pandya, Rinu; Vanka, Kumar; Singh, Ravi P. (Chemistry-A European Journal, 2025)
An unprecedented thermodynamically unfavorable (4+1) deysmmetrizing spiroannulation through a thermodynamic enolate intermediate, enabling a single-step synthesis of ubiquitous scaffolds such as all-carbon chiral spirocycles, is disclosed. In this spiroannulation, we present a vinylogous organocatalytic enantioselective desymmetrizing (4+1) cycloaddition approach involving alkylidene malononitrile and cyclopent-1,3-dienone. This carbospiroannulation method produces functionally enriched spiro[4,4]nonane structures with three stereocenters, has presented good-to-high yields and enantiomeric ratios. Detailed DFT calculations reveal an intriguing reaction mechanism, which validates our observations.
Keywords: 3-diones; alkylidene malononitrile; cyclopent-1; quaternary stereocenters; spiro compounds; thermodynamic enolate

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.

Upcycling of postconsumer recyclate polypropylene into low warping and high toughness 3D printable filaments - Gopal, Animesh; Patil, Prashant; Pol, Harshawardhan; Shanmuganathan, Kadhiravan (ACS Applied Polymer Materials, 2025)
Polypropylene (PP) is widely used in commodity applications owing to its chemical stability, mechanical properties and low cost. However, almost 50% of the produced PP ends up as postconsumer waste (PCW) within a short period of usage. Being a non-biodegradable polymer, recycling PCW PP is important to mitigate plastic waste in landfills. Nonetheless, recycling or upcycling postconsumer recyclate (PCR) PP into valuable resources without deterioration in physical and mechanical properties is a challenge. This report presents an approach to upcycle PCR polypropylene (rPP) into high quality 3D printing filament that not only prints with very low warpage but with significantly high elongation at break and toughness. Incorporation of poly(butylene adipate-co-terephthalate) (PBAT) along with maleic anhydride grafted polypropylene (MAPP) in specific proportions led to a significant enhancement in mechanical properties, miscibility, crystallization behavior, and 3D printability. rPP/PBAT blends with 20 wt % PBAT and 10 wt % MAPP exhibited a 62-fold enhancement in elongation at break over rPP (from 1.88 to 118.29%) and a 72-fold increase in toughness (from 2 to 143.60 kJ/m3) with almost similar tensile strength. The final printed components had better layer adhesion and structural stability with a dramatic decrease in warpage, from 25.82% for pristine rPP to only 7.86% for rPP/PBAT blend. Isothermal crystallization studies and data analysis using the Avrami equation showed that crystallization half-time (t 1/2), which measures the duration needed for half of the total crystallinity to form, increased from 12.6 s for rPP to 66 s for the rPP/PBAT blend. This report demonstrates an approach to upcycle PCR PP, a positive step toward realizing the goals of circular economy and sustainable additive manufacturing.
Keywords: Crystallization; FFF 3D printing; polypropylene/poly(butylene adipate-co-terephthalate)blends; toughness; warpage

UV-modified polydopamine zincophilic protective layer for durable and alkaline-stable zinc anodes in zinc-air batteries - Kurian, Maria; Pandikassala, Ajmal; Kurungot, Sreekumar (Journal of Materials Chemistry A, 2025)
Rechargeable zinc-air batteries (ZABs) are promising for flexible energy storage due to their high specific energy, safety, and cost-effectiveness. However, the snags of the zinc (Zn) anode, like ineluctable passivation and dissolution in strongly alkaline electrolytes, limit the discharge and cycling performance of the battery. Electroless plating can be employed to coat the Zn foil with a polydopamine (PDA) layer, leveraging PDA's strong adsorption on the Zn via bidentate bonds. Due to PDA's poor stability in alkaline media, ultraviolet (UV)-induced secondary modifications are conducted to obtain Zn@PDA-UV electrodes with enhanced mechanical and chemical stability. The Zn@PDA-UV layer regulates Zn dendrite growth and suppresses hydrogen evolution and passivation. The zincophilic groups on the Zn@PDA-UV anode suppressed the zincate cross-over, enhancing the recyclability of the ZABs. When paired with commercial catalysts to assemble alkaline ZABs, the battery displayed excellent cycling stability of 75 h. A highly stable anion-conducting polymer electrolyte membrane (PXM) was prepared from the polymer blend of polyvinyl alcohol (PVA), xanthan gum, and METAC monomers to tailor a high-performing flexible ZAB with suppressed zincate crossover. The flexible ZAB, integrating the modified Zn anode and PXM, shows a stable cycling profile under various bending angles, demonstrating excellent mechanical and electrochemical durability.

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.

Vastly increased mesophase range due to superstructure formation from in situ prepared gold nanoparticles with liquid crystalline ligands: toward enhanced optoelectronic applications - Duggal, Muskan; Khatavi, Santosh; Yelamaggad, Channabasaveshwar V.; Shankar Rao, Doddamane Sreenivasamurthy; Krishna Prasad, Subbarao; Prasad, Bhagavatula L. V. (ACS Applied Nano Materials, 2025)
Gold nanoparticle (Au NP)-liquid crystal (LC) composites have gained considerable interest in developing cutting-edge electro-optical materials. This study introduces an innovative synthetic approach that significantly augments the capabilities of Au NP-LC composites by utilizing an amine-functionalized LC as both a reducing and capping agent in the refined Brust-Schiffrin method. In its standard form, this method yields Au NP-LC composites with appealing features like improved clearing temperature. However, the optical characteristics do not display any additional features and resemble simple LC-ligand functionalized Au NP, attributed here to the surplus LC employed to obtain the dual capabilities of reduction and capping. Thus, it was gratifying to observe a dramatic enhancement in mesophase stability with the removal of just a few percentages of excess LC, which is attributed to a remarkable and unprecedented one-dimensional superstructure formation. Furthermore, the removal of surplus LC caused the composite to exhibit Fano-like resonance in the UV-vis spectrum, a noteworthy optical feature likely resulting from dynamic plasmonic interactions, including plasmon-polariton interactions and lattice plasmon modes. Thus, the simple yet robust protocol employed yields Au NP-LC composites with an ultrawide thermal range of the mesophase that paves the way for realizing next-generation electro-optic materials featuring enhanced performance and response.
Keywords: Fano-resonance; gold nanoparticles; liquid crystals; nanosoftcomposites; superstructure

Visible-light active π-extended unsymmetrical squaraine dyes for dye-sensitized solar cells: steric effects for controlling the aggregation of dyes - Jadhav, Avinash P.; Siby, Jesna; Pandya, Rinu; Vanka, Kumar; Krishnamoorthy, Kothandam; Nithyanandhan, Jayaraj (ACS Applied Energy Materials, 2025)
The dye-anchored TiO2 photoanode plays a vital role in the light harvesting and charge separation processes in dye-sensitized solar cells. Aggregation of dyes (H- and J-type) on the TiO2 surface is a facile process due to the presence of a periodical dye anchoring sites on the exposed facet of titania, and such self-assembled dye structures help broadening the absorption profile. However, photocurrent generation from such aggregated structure is a challenging task in dye-sensitized solar cell devices. Hence, controlling the dye aggregation on the TiO2 surface is an important aspect. Controlling the aggregation of dyes by which (i) an enhanced photocurrent generation (J SC) and (ii) enhanced V OC can be achieved by including the steric factors to the dye design principles, the steric factor in the sensitizer may help passivate the TiO2 surface to avoid the charge recombination process between electrons present in TiO2 and the oxidized electrolyte. On the other hand, extension of pi-conjugation in a sensitizer helps enhance the light absorption in the visible region besides modulating the HOMO and LUMO energy levels. Hence, synergizing both pi-extensions along with features that control the dye aggregation has been considered in designing visible active squaraine dyes. A thiophene pi-spacer was inserted in between a visible-light active unsymmetrical squaraine unit and a cyanoacetic acid acceptor unit to provide the AJ1 and AJ2 dyes. Though both the dye molecules possess a similar pi-framework, the AJ2 dye was functionalized with both in-plane and out-of-plane alkyl groups to decrease the aggregation of dyes on the TiO2 surface compared to AJ1. The AJ1 and AJ2 dyes absorbed at 560 nm with shoulder peaks appeared at 528 nm, which can be assigned to vibronic progression (1082 cm-1), and additional characteristic peaks of thiophene appeared at 392 nm with the molar extinction coefficient of 1.16-1.19 x 105 M-1 cm-1 in CH3CN. The LUMO and HOMO energy levels are well aligned with the conduction band of TiO2 and the redox potential of iodolyte (I-/I3 -) electrolyte with sufficient overpotentials for charge injection and dye regeneration processes, respectively. The highest DSSC device efficiency of 7.37% (J SC 14.44 mA/cm2, V OC 0.771 V, ff 67.1%) was achieved for the AJ2 dye with iodolyte (I-/I3 -) electrolyte in the presence of 2 equiv of optically transparent coadsorbent chenodeoxycholic acid (CDCA), which showed a good IPCE response in between 400 and 700 nm. Further, cosensitization of visible-light active AJ1, AJ2, and SQA10 dyes with a complementary far-red active SQS4 dyes showed the device efficiencies of 5.53% (AJ1:SQS4:CDCA), 7.14% (AJ2:SQS4:CDCA), and 7.18% (SQA10:SQS4:CDCA) with a good IPCE response in the 400-720 nm region.
Keywords: cosensitization; Dye aggregation; Dye-sensitized solar cells; pi-extended squaraine dye; visible-lightactivedyes

W/HAP catalyzed terpenic alcohols oxidation: kinetic studies - Poman, Aishwarya; Kamble, Paresh; Vinod, Chathakudath P.; Rathod, Virendra; Kantam, Mannepalli Lakshmi (Reaction Chemistry & Engineering, 2025)
The selective oxidation of natural alcohols into carbonyl derivatives is a pivotal transformation in synthetic organic chemistry and industrial applications. This study focuses on the oxidation of borneol, a bicyclic secondary terpenic alcohol, into camphor using a tungsten-exchanged hydroxyapatite (W/HAP) catalyst and hydrogen peroxide as a green oxidant. Hydroxyapatite was synthesized via co-precipitation and functionalized with sodium tungstate to create the W/HAP catalyst, which was characterized using techniques such as SEM, EDS, TPD, XPS, and N2 adsorption-desorption to evaluate its surface morphology, porosity, and chemical composition. Oxidation reactions were conducted under optimized conditions, employing dimethylacetamide (DMA) as a solvent to achieve maximum conversion and selectivity. The W/HAP catalyst demonstrated superior performance, achieving nearly 99% conversion of borneol with 100% selectivity for camphor. Reaction parameters, including temperature, reactant stoichiometry, solvent choice, and catalyst loading, were systematically investigated. Higher reaction temperatures and oxidant concentrations favoured rapid conversion while maintaining high selectivity. Solvent effects revealed that DMA stabilized peroxo-tungstate intermediates, enhancing reaction efficiency compared to other solvents. Kinetic studies confirmed a first-order reaction mechanism with respect to borneol, and the activation energy was determined to be 44.23 kJ mol-1, highlighting the catalytic efficiency of W/HAP. Reusability tests confirmed the stability of the W/HAP catalyst over multiple cycles with minimal tungsten leaching. The methodology was extended to other terpenic alcohols, with varying degrees of success, emphasizing the substrate-specific activity of the catalyst. This work underscores the potential of tungsten-based heterogeneous catalysts in sustainable alcohol oxidation and highlights the industrial relevance of camphor synthesis as a renewable and eco-friendly approach to produce fine chemicals, fragrances, and pharmaceuticals.

X-ray fluorescence-based spray-on ``elemental barcodes'' - Pansare, Amol V.; Terrasi, Giovanni P.; Pansare, Shubham V.; Khairkar, Shyam; Shedge, Amol A.; Zote, Santosh W.; Chhatre, Shraddha; Barbezat, Michael; Patil, Vishwanath R.; Nagarkar, Amit A. (Advanced Materials Technologies, 2025)
A novel spray-on elemental barcode technology is reported for the secure, permanent, and tamper-proof identification of polymeric and fiber-reinforced composite materials. This system utilizes the in situ reduction of metal salts to nanoparticles embedded within a polymer matrix, creating a unique barcode that is detectable through X-ray fluorescence (XRF). The barcode's composition is based on the metallic nanoparticle mixture and offers a semi-quantitative, non-destructive, and thermally stable method for material authentication. The process is straightforward, involving the manual application of metal salt solutions followed by mild heating, ensuring no significant alteration to the material's properties. The barcodes can be read through protective coatings or paints and are robust even under extreme conditions, such as high temperatures. This low-cost method does not introduce additional manufacturing steps and demonstrates significant potential for anti-counterfeiting and lifecycle tracking in various industries. Moreover, with an information density of up to 12 bits mm-1, this elemental barcode significantly surpasses the data storage capabilities of traditional optical barcodes. This approach holds promise for broad substrate applicability and can be expanded to other metals and reduction protocols, making it versatile for diverse material applications.
Keywords: authentication; barcoding; embedded nanoparticles; epoxy thermosets; fiber-reinforced composite; in situ reduction

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

Amorphous vanadium-doped iron borate/tetraboride hybrid as an efficient electrocatalyst for the oxygen evolution reaction - Ahmed, Tanbir; Pal, Santanu; Sinha, Nibedita; Das, Chandni; Roy, Poulomi (Dalton Transactions, 2026)
The design of an effective electrocatalyst as a replacement for a conventional expensive electrocatalyst for facilitating the sluggish oxygen evolution reaction (OER) at the anode has been identified as an effective way to make hydrogen production economical. Herein, we have developed a unique combination of iron borate and iron tetraboride (Fe-BO/FeB) by a facile chemical reduction process. The optimum vanadium doping further led to the transformation of Fe-BO/FeB into an amorphous form, which is believed to be very beneficial for the OER mechanism. The developed electrocatalyst needs overpotentials of 215 mV and 256 mV in alkaline 1 M KOH electrolyte to achieve current densities of 10 and 100 mA cm-2, respectively, and it also shows stability over 48 h, maintaining a high current density of 200 mA cm-2. Enhanced performances were also confirmed by smaller activation energies for the optimized sample compared with a pristine electrocatalyst.

Auxiliary triazatruxene donor-based squaraine dyes for dye-sensitized solar cells: cis- and trans- configuration of dyes for modulating photophysical and electronic properties - Ingole, Kiran Balaso; Siby, Jesna; Pandya, Rinu; Vanka, Kumar; Krishnamoorthy, Kothandam; Nithyanandhan, Jayaraj (Chemistry-an Asian Journal, 2026)
In DSSCs, dye regeneration efficiency and dye aggregation on the TiO2 surface can be modulated by using bulky aromatic donors wrapped with alkyl groups. Introduction of rigid aromatic rings around the donor unit of a dye will directly impact the driving force for electron injection and dye regeneration of a dye. In this work, we designed and synthesized KNS dyes with an auxiliary TAT donor integrated with a visible active squaraine dye. Here, octupolar-structured auxiliary TAT wrapped with alkyl groups is used as a strong donor and shelter to reduce the dye aggregation and charge recombination process. Further, to improve the light-harvesting efficiency and incident photon-to-current conversion efficiency of DSSC devices fabricated with KNS dyes, the central squaric acid unit has been modified by appending the electron-withdrawing dicyano group at the central squaric unit, and the trans-configured KNS1 dye was converted to cis-configured KNS2 dye. The power conversion efficiency of devices based on the KNS dyes was studied with and without 3 equivalents of CDCA by using the I-/I3 - electrolyte. Out of these devices, the KNS1: CDCA (1:3) based cell exhibited the best PCE of 6.25% with V OC of 793 mV, J SC of 11.08 mA cm-2, and ff of 71%.
Keywords: Bulky donor unit; Dye-sensitized solar cells; self-assembly of dye; squaraine dyes; triazatruxene

Chirality transfer from covalent organic framework nanotubes to covalent organic framework films via chirality induction crystallization - Bag, Saikat; Chatterjee, Debasmita; Mahapatra, Rohan; Sasmal, Himadri Sekhar; Khatua, Arindam; Giri, Madhurima; Paul, Satyadip; Shelke, Ankita; Almasoud, Najla; Alomar, Taghrid S.; Ajithkumar, Thalasseril G.; Sen Gupta, Sayam; et al. (Advanced Materials, 2026)
We report the synthesis of homochiral crystalline covalent organic framework (COF) films that combine rigidity and porosity, offering significant promise for heterogeneous asymmetric catalysis. We prepared enantiopure COF films from achiral diamine and trialdehyde precursors using a chiral induction crystallization strategy. A Schiff-base reaction, catalyzed by a chiral acid, namely (R)- and (S)-camphorsulfonic acids (CSA) generated a beta-ketoenamine backbone with induced chirality. (R)- and (S)-camphorsulfonic acids direct the diamine-trialdehyde condensation and induce chirality during the nucleation of COF nanotubes, enabling their periodic arrangement and the formation of homochiral thin films. We successfully synthesized six distinct COF films with three different backbone functionalities: R-, S-TpAzo; R-, S-TpDPP; and R-, S-TpBDMe2, using the two enantiomers of the chiral camphorsulfonic acids. All films displayed strong circular dichroism signals and pronounced Cotton effects, confirming their enhanced enantiopurity. Both R- and S-TpAzo films exhibited the highest crystallinity, long-range order, and permanent porosity, making them particularly well-suited for catalytic applications. To demonstrate their utility, we encapsulated a bioinspired catalyst, (Et4N)2[FeIII(Cl)bTAML], within the chiral channels of the R- and S-TpAzo films. The resulting composite created a robust heterogeneous catalytic platform for the asymmetric epoxidation of alkenes, achieving excellent activity and enantioselectivity under ambient conditions.
Keywords: chiral induction; covalent organic framework nanotube; covalent organic framework thin film; heterogeneous catalysis

Copper-catalyzed radical 1,2-oxysulfoximination of β,γ-unsaturated oximes for the synthesis of sulfoximine-substituted isoxazolines - Thete, Kishor R.; Vara, Vijay; Patel, Raj Y.; Muthukrishnan, M. (Organic & Biomolecular Chemistry, 2026)
Herein, we report a copper-catalyzed radical 1,2-oxysulfoximination of beta,gamma-unsaturated oximes. The transformation proceeds via intramolecular iminoxyl radical cyclization followed by interception with sulfoximines, enabling efficient access to sulfoximine-substituted isoxazolines in good yields under mild, oxidant-free conditions. The protocol operates at ambient temperature, exhibits a broad substrate scope with excellent functional group tolerance, and is readily scalable to gram quantities.

Direct conversion of methane to formic acid over Au-Fe-NaZSM-5 at ambient pressure using H2O2 - Kumar, Pawan; Ahangar, Iqra; Kesarwani, Srishti; Urkude, Rajashri; Patil, Nita A. R.; Niphadkar, Prashant; Bokade, Vijay V.; Haider, M. Ali; Vinod, C. P. (Catalysis Science & Technology, 2026)
Direct conversion of methane to value-added products is a long-standing challenge. This report presents the one-step conversion of methane to oxygenates using H2O2 as an oxidant over an Au and Fe supported on NaZSM-5 (0.1Au0.1FeNZ) catalyst, which produces 4264 mu mol of oxygenates with 89% selectivity toward formic acid at 10 bar and 60 degrees C within 30 min in a batch process. The catalyst also produces 26.5 mu mol of oxygenates with 70% selectivity for formic acid at atmospheric pressure and 80 degrees C in a continuous flow process over 9 h of reaction time, making it the first report of such a process. The synergistic interaction of Au and Fe, with the crucial role of Na ions in the zeolite framework in driving the reaction, is revealed through various characterization tools like TEM, XPS, and XAS. Theoretical studies elucidate the active sites responsible for lowering the activation barrier for the crucial C-H activation step. Thus, the catalyst enables the conversion of methane into formic acid with high activity and selectivity, offering new possibilities for harnessing this potent greenhouse gas under process-friendly conditions that were previously unexplored.

Elucidating the potential of novel class biphenyl-phenyl acetate, IDD-AN-A1, an inhibitor targeting Isocitrate Lyase in Mycobacterium tuberculosis: a target to lead approach - Negi, Anjali; Perveen, Summaya; Kour, Harpreet; Sawant, Sanghapal D.; Sharma, Rashmi (Bioorganic Chemistry, 2026)
Isocitrate lyase (ICL), a pivotal enzyme of the glyoxylate shunt pathway in Mycobacterium tuberculosis (Mtb), represents an attractive target for the development of new anti-tuberculosis (TB) therapeutics. In this study, we identified 2-methoxy-4-((nitrosooxy)methyl)phenyl 2-(2-fluoro-[1,1 `-biphenyl]-4-yl)propanoate (IDDAN-A1) as a potent inhibitor of Mtb ICL. The compound exhibited strong activity against Mtb, with a minimum inhibitory concentration of 6.25 mu g/mL, and demonstrated potent inhibition in enzyme-based assays targeting ICL. Molecular docking studies further supported Mtb ICL as the potential molecular target of this compound. Cytotoxicity and hemolytic assays revealed a favorable safety profile for the compound with selectivity index >10. In combination studies, it exhibited additive and synergistic activity with the frontline drug Rifampicin and Delamanid respectively. Additionally, ex vivo assays simulating the intracellular environment of the pathogen demonstrated strong inhibitory potency. In vitro inhibition studies further confirmed the bacteriostatic nature of the compound across different concentrations. Collectively, these findings demonstrate that this molecule possesses promising anti-tuberculosis activity by targeting the ICL enzyme in Mtb.
Keywords: Anti-tuberculosis activity; Ex vivo; Isocitrate lyase; tuberculosis

Enhanced electrochemical performance of flexible polymer supercapacitors through optimization of organic acid-doping, carbon nanomaterials, and fabrication techniques - Parul; Lakshmi, Racherla Bhagya; Utturkar, Vivek; Natu, Varun; Aramanda, Shanmukha Kiran; Ramamurthy, Praveen C.; Kaka, Fiyanshu (Journal of Power Sources, 2026)
The proliferation of portable and wearable electronics necessitates flexible, high-performance energy storage devices. Flexible supercapacitors are poised to meet these demands due to their high power density, flexibility, and durability but scalable fabrication remains challenging due to costly and complex manufacturing methods. This study addresses this issue by implementing scalable, cost-effective spray coating and screen printing techniques to fabricate flexible micro-interdigitated supercapacitors (FMIS) based on Polyaniline (PANI) composites with carbon nanomaterials, using organic acids as crosslinking agents synthesized via hydrogel strategy. The formation of PANI emeraldine salt was verified through X-ray photoelectron spectroscopy, indicating key amine and imine functionalities, while scanning electron microscopy revealed surface morphologies with enhanced active surface areas beneficial for charge storage. Advanced 3D tomography maps porosity distribution and surface area per unit volume, correlating with electroactive areas calculated from the Randles-Sevcik equation. Electrochemical testing via cyclic voltammetry demonstrates an impressive areal capacitance of 173.2 +/- 9.6 mF cm-2 at 10 mV s-1 with Dunn's method distinguishing capacitive from diffusive contributions. Furthermore, EIS measurements highlight lower solution resistance in screen-printed devices, emphasizing the advantages of optimized electrode morphology for efficient charge transport. This study establishes a scalable approach for high-performance flexible supercapacitors, paving the way for next-generation energy storage solutions.
Keywords: Carbon nanomaterials; Coating techniques; Flexible Supercapacitors; PANI composites; X-ray micro-tomography

Exploring the interplay of electron density distribution and electrostatic potential in the interaction of nilutamide and flutamide with androgen receptors using quantum crystallography - Balasubramanian, Hemalatha; Poomani, Kumaradhas; Kandasamy, Saravanan; Hathwar, Venkatesha R.; Gonnade, Rajesh G. (RSC Advances, 2026)
Prostate cancer is a malignant disease commonly found in men. Androgens support the growth and survival of prostate cancer cells. To control this growth and the spread of cancer cells, anti-androgen drugs are necessary to block androgen activity. Effective blocking of androgens depends mainly on the structure, intermolecular interactions and charge density distribution, electrostatic potential (ESP) and binding affinity of drug molecules. Nilutamide (NIL) and flutamide (FLU) are two structurally related non-steroidal anti-androgen drugs (NSAAs) which exhibit serious side effects. The present study explores the charge density distribution, electrostatic potential and intermolecular interactions of NIL and FLU determined from a high-resolution X-ray diffraction experiment and a solid-state quantum chemical theoretical study. Topological analysis of charge density reveals the electron density at the bond critical points of chemical bonds and intermolecular interactions. The electrostatic potential derived from the charge density distribution of both molecules in the crystal has been mapped, which allows a prediction of how the electrostatic interactions, hydrogen bonds, and van der Waals forces govern the binding of these two drug molecules with the androgen receptor at the electronic level. The ESP of interacting groups of both molecules in the androgen active site is approximated to the ESP of those groups in the crystals. The charge density distribution and the electrostatic potential of both molecules were compared. The difference in charge density is reflected in the ESP of NO2, CF3 and NH groups and the aromatic ring of both molecules, which is important for drug binding, metabolic stability and toxicity. A molecular docking simulation of both molecules with androgen receptors shows the difference in interactions and binding affinity in the binding pocket of the androgen receptor. The results of the high-resolution X-ray experiment and the advanced computational charge density study of NIL and FLU allows us to understand drug binding and is useful to relate their differing biological effects and toxicities at the electronic level. This information pertains to the design of a new potential androgen inhibitor with improved binding affinity and fewer side effects.

Exploring the mechanisms of yoga-based cardiac rehabilitation in heart failure via assessment of endothelial function, genomics and arterial health (Yoga-EndOmics): a study protocol - Shetty, Vindya Vasu; Patil, Laxmi Ramchandra; Patil, Satish G.; Aithal, Kiran; Oli, Ajay Kumar; Yenagi, Vijay Aravind; Kaulgud, Ram S.; Dharne, Mahesh; Chandra Sekaran, Ambalam M.; Prabhakaran, Dorairaj (BMJ Open, 2026)
Introduction Heart failure (HF) remains a major global health challenge, particularly in low-resource settings where access to comprehensive cardiac rehabilitation (CR) is limited. Yoga, a culturally contextualised mind-body intervention, holds promise as an adjunctive therapy in CR. The Yoga-EndOmics study aims to evaluate the effects of Yoga-based cardiac rehabilitation (Yoga-CaRe) on gene expression, endothelial function, vascular biomarkers and clinical outcomes in systolic HF, providing mechanistic insights into its potential integration into conventional cardiac rehabilitation.Methods and analysis This is a prospective, randomised, open-label, blinded-endpoint (PROBE) mechanistic trial enrolling 78 patients with HF with reduced ejection fraction (HFrEF). Participants will be randomised in a 1:1 ratio to receive either a structured Yoga-CaRe intervention or enhanced standard care for 3 months. The Yoga-CaRe group will attend 20 supervised sessions with guided home practice involving tailored asanas, pranayama and meditation. Primary outcomes are changes in endothelial-dependent flow-mediated dilation (FMD) and functional exercise capacity at 3 months. Secondary outcomes include changes in arterial compliance and stiffness, circulating biomarkers of endothelial dysfunction, oxidative stress and inflammation, and immediate changes in global gene expression profiles in peripheral blood mononuclear cells following the Yoga-CaRe intervention. Data will be analysed using analysis of covariance (ANCOVA) for between-group comparisons and significant analysis of microarray (SAM) for global gene expression profiles.Ethics and dissemination The study has received ethical clearance from the Institutional Ethics Committee of the SDM College of Medical Sciences and Hospital, India (SDMIEC/2025/1072) and is registered with the Clinical Trials Registry of India. Findings will be disseminated through peer-reviewed journals, scientific conferences and stakeholder engagement platforms to inform future integrative strategies in HF management.Trial registration number CTRI/2023/12/060758
Keywords: DNA Methylation; Genetics; Heart failure; Molecular Biology; Randomized Controlled Trial

Facile synthesis of fluoride-free mxene nanosheets as an efficient anode for lithium-ion capacitor - Pawar, Meenakshi D.; Shinde, Dhanraj; Shelke, Manjusha (Chemistry-an Asian Journal, 2026)
MXenes are a promising class of two-dimensional (2D) nanomaterials known for their exceptional metallic conductivity and adjustable surface chemistry. However, the current state-of-the-art synthesis methods rely on the chemical etching of MAX phase (e.g., Ti3AlC2) with HF or fluoride-based compounds, leading to fluorine-terminated MXenes. These MXenes suffer from poor stability in ambient conditions, restricting their applications, particularly in lithium-ion-based batteries and capacitors (LIBs and LICs). In this study, we present a two-step method to produce fluorine-free MXene, addressing the stability issues of MXene in aqueous dispersions and relatively improved performance in LICs. Specifically, an efficient etching process employing hydroiodic acid (HI) with vinegar is used for the selective removal of the A layer from the MAX phase, resulting in F-free exfoliated MXenes (HVM). The HVM shows an outstanding electrical conductivity of 388 S cm(-1), maintaining high stability in aqueous dispersions over two weeks. HVM as electrode shows significantly enhanced Li+ ion storage capabilities, delivering a discharge capacity of 295 mAh g(-1) over 500 cycles at 1 A g(-1), substantially outperforming MXenes derived from F-based etching approaches. Furthermore, the HI-vinegar etching mechanism introduces unique surface functionalities that provide HVM superior cycling stability and rate capability, enabling more stable, high-performance MXene-based energy storage devices.
Keywords: 2D materials; Electrical conductivity; fluoride-free MXene; HVM anode; Lithium-ion capacitor; lithium-ion diffusion

Helically twistable cyanoacrylate crystal with simultaneous photomechanical bending - Parthasarathy, Thiyagaraj; Bhowmik, Aritra; Mishra, Manish Kumar; Ghosh, Soumyajit (Chemical Communications, 2026)
A cyanoacrylate derivative crystal exhibits an unusual combination of one-dimensional elasticity, plasticity, and reversible hand-held twisting. Twisting induces a reversible single crystal to polycrystal transition. It also displays photobending via a cycloaddition reaction under 365 nm irradiation and thermally recovers its original state, retaining functionality in the twisted state, indicating potential applications in soft robotics and smart actuators.

Hierarchical 3D Fe-doped Bi2MoO6 arrays supported on a Ni foam: an effective electrocatalyst for alkaline water splitting - Singh, Dinesh; Poddar, Pankaj (Nanoscale, 2026)
Electrocatalytic water splitting is a viable route to sustainable hydrogen generation; however, designing high-performance, stable catalysts remains a considerable challenge. Bismuth-based materials have not yet been well studied for electrocatalytic alkaline water splitting, despite their favourable electronic structure and chemical stability. Here, iron-doped hierarchical three-dimensional (3D) Bi2MoO6 arrays have been grown in situ on a 3D conductive nickel foam (NF) substrate using a facile solvothermal method. The optimal Fe-doped Bi2MoO6/NF (Fe, 5 mol% substituting Bi) or BMOF-5 electrocatalyst exhibits excellent electrocatalytic activity towards the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) in alkaline media (pH similar to 14.0) owing to abundant active sites in the hierarchical 3D framework, high electrical conductivity, and superhydrophilic nature. At a current density of 10 mA cm-2, the BMOF-5 electrocatalyst requires 262 mV and 153 mV overpotentials for the OER and HER, respectively. In addition, a potential of 1.62 V is required by the BMOF-5/NF parallel to BMOF-5/NF cell at a current density of 10 mA cm-2 for overall water splitting. The BMOF-5/NF electrocatalyst shows durability of 24 h and 22 h for the HER and OER in a 1 M KOH electrolyte at current densities of 100 and 10 mA cm-2, respectively. In this study, a small amount of iron plays an important role in altering the electronic environment of Bi2MoO6, increasing the electrochemically active sites and reducing the charge-transfer resistance at the electrode-electrolyte interface. In addition, this work presents an easy and efficient approach to enhance the electrocatalytic performance of Bi2MoO6, which is of significant practical importance.

High-performance sultone-modified PVA/PAMPS semi-IPN hydrogels for proton exchange membranes - Patwadkar, Manjusha V.; Illathvalappil, Rajith; Torris, Arun; Francis, Sifa C.; Kurungot, Sreekumar; Badiger, Manohar V. (Journal of Applied Polymer Science, 2026)
Hydrogel membranes composed of poly(2-acrylamido-2-methyl-1-propanesulfonic acid) (PAMPS) and sultone-modified poly(vinyl alcohol) (PVA) were successfully synthesized and evaluated as promising proton-conducting materials. A key advantage involves the premodification of PVA with 1,3-propane sultone to introduce sulfonic acid groups, thereby imparting proton conductivity to the PVA backbone. This sultone-modified PVA was then physically entangled within a PAMPS cross-linked network to form novel semi-interpenetrating network (semi-IPN) hydrogels. This synergistic design leverages the excellent film-forming and mechanical properties of PVA with the high proton conductivity inherent to PAMPS. The synthesized membranes exhibited robust mechanical properties, with tensile strengths ranging from 5 to 30 MPa and percentage elongations between 200% and 400%, depending on their humidity content. These hydrogel membranes demonstrated proton conductivities ranging from 0.6 to 4.3 x 10-2 S cm-1. The activation energy for proton conduction was found to be as low as 3.5 kJ mol-1, significantly lower than that of the commercial benchmark membrane, Nafion 117 (12 kJ mol-1). These findings underscore the potential of these novel PAMPS/sultone-modified PVA semi-IPN hydrogel membranes for advanced fuel cell applications.
Keywords: batteries and fuel cells; functionalization of polymers; Gels; membranes; polyelectrolytes

Kekule diradicaloid with a naphthalene spacer - Kundu, Gargi; Pramanik, Debjit; Dash, Soumya Ranjan; Kumar, Ravi; Tothadi, Srinu; Ghosh, Aryya; Vanka, Kumar; Sen, Sakya S. (Organometallics, 2026)
The availability of a diverse array of carbenes led to the generation of a catalog of carbene based Kekule diradicaloids, but the linker in such molecules is mostly limited to phenylene or biphenylene. Here we have prepared a closed-shell Kekule diradicaloid (2) separated by a naphthalene moiety and stabilized by two capping 5-SIDipp [5-SIDipp = 1,3-bis(2,6-diisopropylphenyl)-imidazolin-2-ylidene] from the reduction of the corresponding dication (1). The combined experimental and computational studies confirm that 2 is in a closed-shell singlet state exhibiting a singlet-triplet energy difference (Delta ES-T) of 18.7 kcal/mol, which is considerably lower than Thiele's version (29.1 kcal/mol).

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

Molecularly engineered PW12@Polypyrrole/MXene composite for high-energy, high-rate lithium-ion capacitor - Pawar, Meenakshi D.; Pandey, Priyanshi; Shelke, Manjusha (Journal of Energy Storage, 2026)
Due to inherent differences in the charge storage mechanisms of anode and cathode in a hybrid lithium-ion capacitor (LIC), a significant kinetic balance exists, necessitating the need to improve the ion/electron transfer capability of anode materials. In this study, we have developed a ternary pseudocapacitive composite comprising redox-active phosphotungstic acid nanoclusters (PW12) anchored to polypyrrole nanofibers (PPy), which are further decorated with Ti3C2Tx MXene (PW12@PPy/Ti3C2Tx) synthesized via an in-situ polymerization strategy. Here, Ti3C2Tx MXene serves as a conductive scaffold for PW12 wrapped PPy nanofibers, promoting efficient electron/ion transport. Simultaneously, the incorporation of PW12-anchored PPy nanofibers effectively mitigates the natural tendency of MXene to restack, thus preserving its layered structure. The PW12@PPy/Ti3C2Tx hybrid composite material delivers a high specific capacity of 767 mAh g-1 at 0.1 A g-1 after 100 cycles and a promising cycling stability of 280 mAh g-1 at 1 A g-1 up to 600 cycles. Moreover, an assembled LIC device using PW12@PPy/Ti3C2Tx as anode with nitrogen-doped sucrose carbon (NSC) as cathode demonstrates the highest energy density of 125 Wh kg-1 and maximum power density of 17,058 W kg-1. The device also maintains good cycling stability of 78.4 % capacity retention after 10,000 cycles at 1 A g-1. These results highlight a promising pathway for designing MXene-based hybrid composites with enhanced lithium storage performance, effectively addressing the kinetic mismatch challenges in LIC anode applications.
Keywords: Full cell device; Li ion diffusion; Lithium-ion capacitor; MXene; polyoxometalates; polypyrrole

(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

Noncanonical regulation of the plasma membrane copper transporter CTRL through modulation of membrane mechanical properties - Chatterjee, Subhendu K.; Kar, Sumanta; Nikte, V, Siddhanta; Dash, Tisha; Ghosh, Tanmoy; Paul, Mrittika; Maji, Saptarshi; Sengupta, Durba; Sinha, Bidisha; Gupta, Arnab (Molecular Biology of the Cell, 2026)
We describe a noncanonical, membrane receptor-like regulation of the human copper transporter-1 (CTR1) in response to copper stimuli. CTR1 is the sole high-affinity trimeric plasma-membrane copper-importing channel that self-regulates by undergoing endocytosis to limit copper uptake. We observed that preceding copper-induced endocytosis, CTR1 forms clusters on the plasma membrane, a phenomenon that is typically observed in membrane receptors. We deciphered the mechanism of CTR1 clustering and studied its ramifications on the physical properties of plasma membranes harboring these clusters that could favor endocytosis. Membrane tension and fluctuation are fundamental regulators of pre-and post-endocytic events. Using coarse-grain molecular dynamics (MD)-simulations and coupled interference reflection microscopy-total internal reflection fluorescence microscopy (TIRF) we demonstrated that CTR1 clusters induce positive membrane curvature, an increase in local membrane tension, and a decrease in local membrane fluctuation; alterations that favor the formation of endocytic pits. Clustering is facilitated by copper sequestering methionine-rich extracellular amino-terminus of CTR1. MD-simulations and IRM-TIRF imaging revealed that CTR1 clustering is facilitated by membrane cholesterol, depletion of which delays CTR1 endocytosis. CTR1 clustering promotes clathrin-coated pit formation that engages recruitment of adaptor protein AP-2. To summarize, we report hitherto unknown ``pre-endocytic'' ``receptor-like'' phenomenon of ligand-induced clustering of a metal channel, which in turn regulates self-endocytosis by modulating membrane properties.

Novel cocrystal of quercetagetin: in vitro and in vivo insights into biopharmaceutical performance - Suryawanshi, Smita; Shaligram, Parth; Gonnade, Rajesh G.; Patil, Sharvil (Pharmaceutical Research, 2026)
Purpose Quercetagetin (QTGN) is a naturally occurring flavonol predominantly sourced from marigold flowers and possesses notable therapeutic potential, including antidiabetic, anticancer, antioxidant, anti-inflammatory, and antiviral properties. However, poor aqueous solubility and in turn bioavailability restrict therapeutic utility of QTGN. Crystal engineering is one of the approaches proven to be fruitful in resolving the solubility issues of many active pharmaceutical ingredients (APIs). Method In the present work, a cocrystal of QTGN using betaine (BET) as coformer viz. Quercetagetin & sdot;betaine & sdot;ethanol (QTGN & sdot;BET & sdot;EtOH) was synthesized using the solvent evaporation method. It was further characterized using Fourier Transform Infrared Spectroscopy (FTIR), Differential Scanning Calorimetry (DSC), Thermogravimetric analysis (TGA), Powder X-ray diffraction (PXRD), and single crystal XRD (SCXRD). Result FTIR studies confirmed hydrogen bonding between QTGN and BET. PXRD studies showed formation of new crystalline phase. The prepared cocrystal had stoichiometric ratio of 1:1:1 between QTGN, BET, and ethanol forming cocrystal ethanolate and shared robust hydroxyl & ctdot;carboxylate supramolecular synthon as confirmed by TGA and SCXRD, respectively. Equilibrium solubility study and in vitro dissolution study showed a significant improvement (p < 0.0001) in aqueous solubility of QTGN upon its cocrystallization with BET. Furthermore, in vivo pharmacokinetic study revealed a 1.28-fold increase in bioavailability of QTGN when formulated as cocrystal solvate. The prepared cocrystal was found to be stable over a period of six months at 40 degrees C and 75% RH when analyzed using PXRD studies. Conclusion The current work represents a frontier in pharmaceutical formulation, providing a means to fully harness the therapeutic potential of QTGN using cocrystal approach.
Keywords: betaine; Bioavailability; cocrystal; quercetagetin; USP apparatus IV

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.

Photoluminescence decay lifetime study of hydrothermally synthesized highly porous ruthenium-silica composite for optical dissolved oxygen sensing application - Hattale, Gangadhar; Kadam, Rutuja; Virole, Vishal; Pandya, Rinu; Paul, Aditya; Kumar, Ajay; Shevate, Rahul; Vanka, Kumar; Saha, Avishek; Kanawade, Rajesh (ACS Applied Nano Materials, 2026)
Pore size and surface area of photoluminescence (PL)-based transition metal composites play crucial roles in facilitating oxygen diffusion, thereby enhancing the response and sensitivity of optical dissolved oxygen (DO) sensors. In this study, we successfully applied the hydrothermal method to synthesize a porous ruthenium composite embedded in a silica matrix, demonstrating its effectiveness for optical DO sensing applications. The ruthenium-silica (Ru-Si) composites were synthesized using Ru(bpy)3 2+ and tetraethyl orthosilicate (TEOS) as precursors, with reaction temperatures ranging from 120 degrees C to 200 degrees C over a fixed duration of 4 h. The structural, morphological, and compositional characterization techniques confirmed the successful synthesis and evaluated the porosity, surface features, and chemical structure of the resulting composites. The optimized Ru-Si composite exhibited the highest porosity, characterized by a specific surface area of 996.78 m2 g- 1, and exhibited the highest decay lifetime of 8.14 mu s in deionized (DI) water, compared to other composites. Importantly, we demonstrate an excellent linear response of the synthesized Ru-Si composite to DO concentrations ranging from 2.58 to 11.16 mg L-1, with a Stern-Volmer constant of 0.12. Furthermore, a density functional theory study was conducted to investigate the electronic transitions and to elucidate the oxygen quenching mechanism of the excited Ru composite with molecular oxygen. The calculated photophysical parameters of the composite show good agreement with the experimental results. Preliminary results suggest that the synthesized Ru-Si with high pore size and surface area could be an efficient and effective composite for use in DO sensing applications.
Keywords: Hydrothermal method; opticalDO sensor; oxygen quenching; photoluminescent; ruthenium composite

Polysulfone-based polymer carbon dot membrane for optical dissolved oxygen sensing application - Kadam, Rutuja; Hattale, Gangadhar; Virole, Vishal; Pal, Sanjivani; Abraham, Athira; Paul, Aditya; Kumar, Ajay; Shevate, Rahul; Banpurkar, Arun; Kanawade, Rajesh; Saha, Avishek (Chemistry-An Asian Journal, 2026)
The precise monitoring of dissolved oxygen (DO) is essential across industrial, environmental, and biomedical applications. However, the state-of-the-art DO sensing methods often suffer from inherent limitations, which hinder their effectiveness for real-time and long-term DO monitoring. Optical DO sensing, despite its advantages, utilizes expensive metal complexes and is prone to photobleaching and slow response time. Here, we introduce a novel polymer carbon dot (PCD) as a promising candidate for lifetime-based optical DO sensing. The PCD is a metal-free, nontoxic, fluorescent, long decay-lifetime material that is synthesized through hydrothermal method. Our fluorescent PCD exhibits high emission quantum yield (24.32%), long decay-lifetime (10.43 & micro;s), and a linear response to DO concentrations ranging from 0.7 to 12.7 mg/L, with a Stern-Volmer constant of 0.1115. Further, to obtain better oxygen diffusion, high porosity, optical transparency, and high flexibility, PCD was embedded into a polysulfone matrix (PSF_PCD). The PSF_PCD membrane shows better results for the decay lifetime (9.4 & micro;s), surface energy (40.26 mN/m), and average pore diameter of 5 nm. Hence, the obtained results demonstrate the applicability of the PCD in optical DO sensors for real-time and long-term monitoring of DO levels.
Keywords: decay lifetime; dissolved oxygen; Hydrothermal method; polymer carbon dots; polysulfone-based membrane

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

Proton conductivity in a copper(II) bipyridine glycoluril complex: the synergistic role of coordinated water and hydrogen-bonded networks - Khatavkar, Medhavi D.; Panday, Rishukumar; Singh, Mayank U.; Kurungot, Sreekumar; Kumbhar, Avinash S. (Inorganica Chimica Acta, 2026)
A dinuclear complex of copper(II) and bipyridine glycoluril (BPG) ligand is synthesized, characterized, and structurally examined by single-crystal X-ray diffraction. The complex [Cu2(BPG)2(NO3)2(H2O)4](NO3)2 center dot 5H2O (complex (1)) further forms a supramolecular network sustained by H-bonds between NH/C=O of BPG, coordinated/free water molecules, and nitrate anions. The complex exhibits a proton conductivity of 5.99 x 10_ 3 S center dot cm_ 1 at 90 degrees C and 95 % relative humidity (RH) with activation energy value Ea 0.35 eV, suggesting the Grotthuss proton transport mechanism. This value is consistent with those reported for proton-conducting systems in which coordinated water molecules play a critical role in facilitating efficient proton hopping across hydrogen-bonded networks.
Keywords: Coordinated water; Copper(II) complex; H -bonding; proton conduction; Supramolecular networks

Redox- and pH-responsive block copolymer nanocarriers with dual drug conjugation through dynamic covalent and hydrogen bonds - Avhad, Shankarrao V.; Surapaneni, Sai Geetika; Purohit, Poorvi M.; Ambade, Ashootosh V. (Journal of Applied Polymer Science, 2026)
Loading of multiple drugs in a nanocarrier with high entrapment efficiency is important for combination therapy in cancer treatment. Here, a block copolymer comprising hydrophobic poly(epsilon-caprolactone) block with a defined number of pendent propargyl groups, polyethylene glycol monomethyl ether as a hydrophilic block, and a redox-responsive disulfide group at the block junction is synthesized using click chemistry and ring-opening polymerization (ROP). Benzaldehyde and thymine groups are introduced in the side chains for selective attachment of anti-cancer drugs, doxorubicin (DOX) and methotrexate (MTX), via the formation of pH-responsive imine linkage and hydrogen bonds, respectively. The drug-conjugated block copolymers are assembled into spherical micelles of < 200 nm, and the preferential release of DOX and MTX in response to acidic pH and redox conditions is shown. At pH 5, DOX release was 59.5%, and MTX release was 40% compared to 13% and 12% at pH 7.4, whereas at pH 5 with 10 mM GSH, a DOX release of 81.5% was observed after 48 h. Cellular uptake of drug-conjugated micelles and their apoptosis compared to free DOX in the MDA-MB-231 breast cancer cells is demonstrated. Caveolae-mediated endocytosis was found to be the major pathway used by drug-loaded nanocarriers.
Keywords: biodegradable; copolymers; DOX-conjugate; drug delivery systems; methotrexate; micelles; pH-responsive; redox-responsive

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.

Self-healing hydrogel electrolyte enabled by dynamic polar covalent and noncovalent interactions for high-performance rechargeable zinc-metal batteries: a leap toward sustainable energy storage - Puthiyaveetil, Priyanka Pandinhare; Kurian, Rachna Maria; Samudre, Nikhil S.; Balasubramanian, Rajalakshmi; Torris, Arun; Pockil, Fayis Kanheeram; Bhat, Suresh; Ajithkumar, T. G.; Krishnamurty, Sailaja; Kurungot, Sreekumar (Advanced Energy Materials, 2026)
Hydrogel polymer electrolytes with superior multifunctional properties are promising alternatives to aqueous electrolytes for resolving interfacial issues in rechargeable zinc-metal batteries. In this study, an intrinsic self-healing hydrogel polymer electrolyte (PHBC-4) is synthesized, engineered through an integrated approach involving the polar covalent (B & horbar;O bond), hydrogen-bond (polyvinyl alcohol-hydroxypropyl methylcellulose interface), and coordination-type (Zn & horbar;O) interactions to enable self-healing functionality. The PHBC-4 has demonstrated high ionic conductivity (4.6 x 10-2 S cm-1), good oxidative stability (2.3 V vs Zn|Zn2+), a high cation transference number (0.89), superior tensile strength (0.32 MPa), and an impressive healing efficiency of 93% achieved just within 5 min, confirming its robust self-healing capability. In Zn||Zn symmetric cells, it effectively suppresses dendrite growth, ensuring stable cycling for over 1032 h with an areal capacity of 1.0 mAh cm-2 at a current density of 1.0 mA cm-2. When paired with a Zn-doped MnO cathode in the rechargeable homemade pouch cell, the system delivers a high specific capacity of 160 mAh g-1 at 0.10 A g-1 and cycling stability up to 493 charge-discharge cycles at 2.0 A g-1. The self-healing ability of PHBC-4 HGPE is confirmed in a homemade pouch cell via OCV and charge-discharge tests, demonstrating stable performance. The DFT studies confirm molecular-level interactions within the hydrogel heterostructure.
Keywords: dendrite inhibition; flexible rechargeable zinc metal battery; high cation transference number; self-healing hydrogel polymer electrolyte

Self-powered photodetection in AgBiS2 nanocrystals synthesized from AgBi-mixed-metal thiolate - Das, Mouli; Swathi, S. P.; Prasad, Bhagavatula L. V. (ACS Applied Nano Materials, 2026)
AgBiS2 has emerged as a promising optoelectronic material owing to its high absorption coefficient, environmentally friendly and abundant components, offering a sustainable alternative to lead- and cadmium-based chalcogenides. Realizing the full potential of AgBiS2 devices, however, requires scalable synthesis routes that include development of suitable precursors and minimize the use of harsh solvents, elevated temperatures, inert environments, etc. Here, we present a facile, solvent-free synthesis of phase pure AgBiS2 nanocrystals (NCs) at room temperature and under ambient conditions, enabled by the AgBi mixed-metal thiolate (AgBi-MMT) precursor complex. The initial choice of metal salts determines the nature of the metal thiolate intermediate complex, which subsequently influences the quality of the resulting AgBiS2 NCs. As a single-source precursor of the metals, AgBi-MMT enables controlled release of Ag+ and Bi3+ ions, yielding phase-pure AgBiS2 NCs. Furthermore, the MMT that is derived from AgI and BiI3 precursors promotes in situ surface passivation of the AgBiS2 NCs by iodide ions by trapping molecular I2 within its matrix. Under illumination, these iodide ions undergo reversible migration, generating a built-in potential and enabling self-powered photodetection in devices prepared from the as-synthesized NCs. This work expands the synthesis methodology of AgBiS2, highlighting the importance of metal thiolates as precursors in nanomaterial syntheses, and influence of iodine species in photo-operational devices.
Keywords: built-in potential; iodine; ion migration; layered; quantum dots

Site-selective iron-catalyzed C-H alkylation of pyrazinones, azauracils and quinoxalinones - Pansare, Vaibhav Ramchandra; Sreelakshmi, N.; Barsu, Nagaraju (Organic Chemistry Frontiers, 2026)
Described herein is an unprecedented iron-catalyzed C(sp2)-H alkylation of pyrazinone, azauracil, and quinoxalinone analogues using ethers and benzyl derivatives, offering broad scope and high functional group tolerance. The method is scalable and enables downstream functionalization. The mechanistic investigations, such as radical trapping, support a radical-mediated pathway.

Smallest acyclic tricationic molecule containing a Bis(phosphine)-stabilized low-valent triantimony-based Unit - Mukherjee, Nilanjana; Peerless, Benjamin; Nadurata, Vincent L.; Kumar, Vikas; Sangole, Mayur P.; Singh, Kirandeep; Wiedemann, Haakon T. A.; Kay, Christopher W. M.; Kruk, Robert; Weigend, Florian; Dehnen, Stefanie; Gonnade, Rajesh G.; et al. (Nature Communications, 2026)
Element-element bonded multiply charged cationic species are well known as dimers or small cyclic oligomers in the condensed phase. However, the smallest acyclic version, a trinuclear unit possessing greater than a monocationic charge, has remained elusive. Here we introduce a bis(phosphine) supported low valent triantimony-based tricationic compound as a new entrant in this field. Structural elucidation and electronic understanding reveal a W-shaped tricationic unit comprising of a three-center four-electron sigma-bonded triantimony moiety that is terminally capped by bis(phosphine) ligands, with the central antimony atom having two lone pairs of electrons. The unique counter trianion [Sb(O)2(OTf)4]3- (OTf = CF3SO3) possesses reactive polar Sb delta+-O delta- bonds, the structure of which is determined from single crystal X-ray diffraction analysis. The ensemble of reactive molecular fragments found in this highly charged antimony-based compound makes it thermally unstable. Nonetheless, this fully characterized fleeting species shows a diverse reactivity profile, advancing the isolation of various novel antimony compounds, including the formation of a distinct low-valent antimony-cobalt carbonyl cluster.

Study of disulfide-based di-epoxy resin as an anti-corrosive paint with modification by graphene and carbon nanotube - Patel, Jay K.; Joshi, Medha; Desai, Dhaval; Wale, Apparav K. (Journal of the Indian Chemical Society, 2026)
In this study, we synthesized a disulfide-based epoxy resin using dithiodibenzoic acid in combination with epichlorohydrin and a caustic additive. The identification of the epoxide group was confirmed by IR, NMR, and Epoxy equivalent weight. The thermal stability was investigated using a thermogravimetry curve. Surface morphology of paint samples was investigated by SEM. Paint was prepared with the addition of zinc powder, zinc phosphate, calcium carbonate, along with fillers, additives, and solvents like butanone and xylene, an aromatic polyamine adduct hardener. The paint was modified by the addition of 1.0 wt% graphene and 0.05 wt% carbon nanotube (CNTs), and compared its anticorrosion application against an unmodified paint sample. The result suggested that the addition of graphene and CNTs enhanced the mechanical strength of the paint and also improved the chemical resistance against corrosion.
Keywords: Anticorrosive properties; CNTs; Coating; Epoxy resin; graphene; Mechanical characteristics

Sustainable nanocellulose extraction from salacca zalacca peel using chlorine-free and low-acid treatments - Krishnan, Akhil; Paul, Sharon; Phiri, Resego; Srisuk, Rapeeporn; Kumar Singh, Manoj; Palaniappan, Sathish Kumar; Rangappa, Sanjay Mavinkere; Dominic, C. D. Midhun; Ajithkumar, Thalasseril G.; Siengchin, Suchart (ACS Omega, 2026)
Conversion of agro-waste to value-added products is one of the important principles of a green circular economy. A novel sustainable technique has been reported by using chlorine-free extraction of cellulose nanofibers (CNFs) from the peels of Salacca zalacca, a common fruit found in Asia. The fruit peels were exposed to alkali treatment using 2% NaOH (60 degrees C, 2 h), chlorine-free bleaching using 15% hydrogen peroxide (60 degrees C, 2 h), and sulfuric acid hydrolysis (15% v/v) for the extraction of CNFs. Various analytical methods were employed to characterize the prepared CNFs. The Fourier transform infrared spectroscopy (FTIR) and 13C solid state nuclear magnetic resonance (NMR) spectra showed the complete elimination of lignin and hemicellulose in the prepared CNFs. The elemental composition and high purity of CNFs were further verified by energy-dispersive X-ray analysis (EDX). The scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images proved the fibrous morphology of the prepared CNFs, and the diameters of the cellulose nanofibers were found to be 15-30 nm. The X-ray diffraction (XRD) studies disclosed the type-I cellulosic structure in the prepared CNFs with a high crystallinity index (73%). The thermogravimetric analysis (TGA) demonstrated the superior thermal stability of the prepared CNFs (T max is 350 degrees C) compared to the raw fiber (T max is 320 degrees C). Based on the obtained results, it has been explored that the extracted highly pure CNFs can be used for fabricating bionanocomposites for high performance applications, including food packaging, sensors, water treatment, green tires, etc.

Thiophenol-mediated metal-free chemoselective conjugate reduction strategy for 3-alkylidene oxindoles - Patil, Baliram R.; Nichinde, Chandrakant B.; Girase, Amardipsing S.; Chaudhari, Suryakant S.; Kinage, Anil K. (RSC Advances, 2026)
A mild and metal-free thiophenol-mediated chemoselective conjugate reduction of 3-alkylidene oxindoles via a thiol-ene-type Michael addition was effectively carried out. Thiophenol as an efficient reductant is used in DMSO, and the transformation proceeds without the need for metal catalyst, external hydrogen source, or harsh reagents. The reaction displays a broad substrate scope, accommodating both electron-donating and electron-withdrawing substituents, and delivers 3-alkyloxindoles in high yields with excellent beta-selectivity. This sustainable and operationally simple method unveils a distinct thiol-mediated reduction mechanism, providing a green and versatile approach for accessing reduced oxindole derivatives and related Michael acceptors.

Transition metal complexes of Thiadiazole-Picolinic acid: Crystal structures, DFT insights and anticancer activity - Torambetov, Batirbay; Khojabaeva, Gulnaz; Bharty, M. K.; Gupta, Sushil K.; Kadirova, Shakhnoza; Pradeep, S.; Dastager, Syed G.; Gonnade, Rajesh G. (Journal of Molecular Structure, 2026)
Five novel transition metal complexes [Ni(H2aeth)2(Pic)2] (1), [Co(H2aeth)2(Pic)2] (2), [Ni(H2aeth)2(Pic)(HPic)] ClO4 (3), [Co(H2aeth)2(Pic)(HPic)]ClO4 (4) and [Zn(H2aeth)2 (Pic)(HPic)]ClO4 (5) were synthesized using a 2amino-5-ethylthio-1,3,4-thiadiazole (H2aeth) and picolinic acid (HPic) as co-ligands. These complexes were characterized by FT-IR, UV-Vis., X-ray photoelectron spectroscopy, TG-DTA, and single-crystal X-ray techniques. Crystallographic analysis confirmed distorted octahedral geometries around the metal centers with extensive hydrogen bonding networks promoting supramolecular assembly in the solid state. X-ray photoelectron spectroscopy (XPS), validated the +2 oxidation state of each metal center. Thermal studies indicated multistep decomposition processes resulting in the formation of metal oxides. Density functional theory (DFT) and timedependent DFT calculations were employed to explore electronic structures and predict UV-Vis. transitions, which showed good agreement with experimental data. Frontier molecular orbital (FMO) analysis revealed that Ni(II) complexes 1 and 3 are softer and more reactive, consistent with their observed biological activity. The anticancer potential of complexes 1-5 was evaluated in vitro using the MCF-7 human breast cancer cell line and the MTT assay. Complex 1 exhibited the strongest cytotoxicity (IC50 = 26.5 mu g/mL) followed by complexes 3 (34.9 mu g/mL), 4 (46.4 mu g/mL), 2 (81.1 mu g/mL), and 5 (103.3 mu g/mL). The observed activity trends correlate with metal identity and coordination environment, underlining the role of electronic and structural factors in modulating bioactivity. These findings suggest that thiadiazole-picolinate metal complexes, particularly those based on Ni (II), are promising scaffolds for anticancer drug development.
Keywords: Anti-cancer activity; crystal structure; DFT calculation; MCF-7 cell line; Picolinic acid; Thiadiazole complexes

Tuning the electric dipole transitions (5D0 → 7F2 and 5D0 → 7F4) in thin Eu-doped BiOCl nanosheets - Singh, Dinesh; Poddar, Pankaj (Journal of Physical Chemistry C, 2026)
The polarization and depolarization of layered ferroelectric materials can be tuned by altering the thickness of nanosheets, apart from controlling inter/intralayer distances, doping of ions, the surrounding dielectric environment, etc. In two-dimensional, single-crystalline ferroelectric nanosheets, the reduction in the thickness facilitates the internal electric field (IEF), which leads to enhanced depolarization. BiOCl is a layered ferroelectric material with repeating layers of [Bi2O2](2+), which exhibit anisotropy. However, the depolarization and polarization of BiOCl are significantly influenced by the thicknesses of its nanosheets. Herein, 1-dodecanethiol-capped europium (Eu3+)-doped BiOCl thin nanosheets resembling a two-dimensional structure have been synthesized using the solid-state grinding method at ambient temperature. As a result of the depolarization effect, the strength of the electric dipole transitions D-5(0) -> F-7(2) and D-5(0) -> F-7(4) increases in the Eu-doped BiOCl nanosheets. However, thiol capping helps in synthesizing uniform 2D nanosheets with reduced vertical dimensions (thickness near 15-30 nm). It is observed that all of the prepared samples with varying Eu ion concentrations show uniform nanosheet-like morphology, as confirmed by electron microscopy (FESEM and HRTEM). As the concentration of Eu ions increases in the BiOCl host lattice, the intensity of electric dipole transitions also increases (until 9 mol %). Fourier transform infrared spectroscopy (FT-IR) reveals the coating of 1-dodecanthiol on the Eu-doped BiOCl molecule. Furthermore, the Eu-doped BiOCl samples showed prominent far-red emission at 700 nm, corresponding to the D-5(0) -> F-7(4) transition. Moreover, this work emphasizes the synthesis of Eu-doped phosphor at an ambient temperature of 24 +/- 2 degrees C and generates a deeper understanding of the abnormal electric dipole (D-5(0) -> F-7(4)) transition.

Vanillin-based recyclable thermosets and their glass fiber reinforced composites - Veetil, Ashwani Puthiya; Ravikumar, Aniruddha; Rajput, Tejas; Singh, Aman Kumar; Thakur, Tamanna; Krishna, Abhijith; Pol, Harshawardhan; Shanmuganathan, Kadhiravan; Asha, S. K. (Macromolecular Chemistry and Physics, 2026)
The accumulation of end-of-life plastic materials and composite reinforcement waste materials has brought much attention to developing sustainable alternatives and their re-processability. Incorporating covalent adaptable networks (CANs) into the crosslinked network bridges the concept of reversibility into the otherwise conventional non-reversible networks. This study investigates the structure-property relation in two reversible hardener systems derived from vanillin using Schiff base chemistry. The ``CAN'' systems were synthesized by condensation of vanillin with two amines, 4,4'-oxydianiline and tris(2-aminoethyl)amine, respectively, to form Va_ODA and Va_TAEA. The epoxy thermosets exhibited glass transition temperatures (T-g) of 125 degrees C and 115 degrees C, respectively, for Va_ODA and Va_TAEA, which is superior to most reversible vanillin-based systems reported. The vitrimer-thermosets exhibited promising mechanical and thermal properties, and reshaping abilities as a function of applied temperatures, indicating the dynamic nature of linkages. Chemical degradability was demonstrated by heating to 80 degrees C for 12 h in aqueous acidic medium or excess amine. The fabricated glass fiber composites exhibited good mechanical properties with tensile strength of 361 MPa and degradability in acetic acid/water mixture with a fiber recovery of >98 %. The recovered glass fiber exhibited almost similar tensile strength as the virgin glass fiber, demonstrating its potential reusability. The epoxy vitrimers underwent mechanical reprocessing through hot-pressing, as well as chemical reprocessing via 3D printing and by regeneration of imine bonds to form an epoxy resin.
Keywords: 3D printing; covalent adaptable network; re-processability; Schiff base; Vanillin

Waste-to-sensor: repurposing spent Li-ion battery graphite into reduced graphene oxide for electrochemical detection of ascorbic acid - Rawat, Purnima; Shivamurthy, B. P.; Patil, Vaibhav J.; Nayaka, G. P. (Resources Conservation and Recycling, 2026)
Spent lithium-ion batteries (S-LIBs) are typically discarded in landfills after their lifecycle ends, despite containing valuable materials like graphite. While much research focuses on extracting precious metals from the cathode, this study explores the recycling, recovery, and reuse of spent graphite, converting it into reduced graphene oxide (rGO) for electrochemical sensing. The rGO material demonstrated excellent sensitivity to ascorbic acid (AA) in a concentration range of 1 mM to 100 mM at pH 7.6, offering a cost-effective solution for AA detection. The recovered graphite (RG) from S-LIBs and commercial graphite (CG) was first converted into graphene oxide (R-GO, C-GO) and then reduced (R-rGO, C-rGO). This material underwent extensive structural characterization using techniques such as powder X-ray diffraction (PXRD), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), Brunauer-Emmett-Teller (BET) analysis, field-emission scanning electron microscopy (FE-SEM), and high-resolution transmission electron microscopy (HR-TEM). Electrochemical performance was evaluated through cyclic voltammetry (CV), differential pulse voltammetry (DPV). This study underscores the ``waste-to-wealth'' concept and supports circular economy principles by transforming electronic waste into a valuable resource. The LOD and LOQ for both the material R-rGO and C-rGO were calculated as 3.055 mM, 10.18 mM, and 3.41 mM, 11.36 mM, respectively. The rGO-based sensor not only promotes sustainable recycling but also offers a low-cost, high-performance solution for ascorbic acid detection, with potential applications in food quality monitoring, medical diagnostics, and the cosmetic industry.
Keywords: circular economy; Closed loop recycling; Electrochemical sensor; Graphite recovery; Hydrometallurgy; Spent Li-ion batteries