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

Efficient synthesis of functionalized alkylidenephthalides, butenolides, pyranones, and isocoumarins via I2-PPh3: synthesis of Thunberginols A and F - Abhang, Rohitkumar V.; Bhagwat, Prathamesh N.; Handore, Kishor L. (Organic & Biomolecular Chemistry, 2025)
A simple and efficient synthesis of functionalized alkylidenephthalides, butenolides, pyranones, and isocoumarins was achieved using I2-PPh3-Et3N reagent combination. The products obtained through this method act as versatile components in organic synthesis, enabling further modifications of functional groups. This method exhibits a wide substrate scope, employs straightforward and cost-effective reagents, eliminates the need for acidic, carbodiimide or other coupling agents, and operates at ambient temperature. Moreover, this methodology has been successfully applied to the synthesis of two natural products, Thunberginols A and F.

Enhanced stability of sodium metal anodes in covalent triazine frameworks via progressive nucleation with optimized conducting composite matrix - Wasnik, Kundan; Bhatt, Rajesh C.; Shelke, Manjusha V. (Small, 2025)
Organic materials offer exciting possibilities to improve rechargeable battery performance in multiple ways. This study explores the Covalent Triazine Framework (CTF) as an interlayer to modulate progressive sodium nucleation and subsequent recurrent deposition/extraction in an anode-less sodium battery. The optimized composite, C60R40, which combines CTF with reduced graphene oxide (rGO), has demonstrated its effectiveness as a host. In half cell Na electrodeposition, the C60R40 host exhibits 99.9% coulombic efficiency at an applied current density and areal capacity of 6 mA cm-2 and 2 mAh cm-2, respectively, for 500 cycles. The stable performance is also observed in both full-cell and anode-less battery configurations. When paired with Na3V2(PO4)2F3, the sodium-plated C60R40 demonstrated a stable discharge capacity of 110 mAh g-1. Furthermore, the anode-less sodium battery configuration, with Na3V2(PO4)3 cathode, achieved a promising discharge capacity exceeding 50 mAh g-1 without any additional modifications. These findings highlight the significant role of organic materials in improving the performance of rechargeable sodium metal batteries.
Keywords: anode-less batteries; CTF; instantaneous and progressive nucleation; Nucleation and growth; SEI

Enhancing asphalt pavement longevity through microcapsule-encapsulated rejuvenators: mechanical performance and self-healing evaluation - Gowda, Sachin; Behl, Ambika; Shanmuganathan, Kadhiravan; Gupta, Aakash (International Journal of Pavement Research and Technology, 2025)
Self-healing asphalt incorporating encapsulated rejuvenators presents a promising solution to extend pavement life by autonomously restoring binder functionality in aged or cracked regions. Calcium-alginate microcapsules encapsulating a commercially available bio-based rejuvenator available in the Indian market were synthesized (2–3 mm in diameter) and incorporated into Bituminous Concrete Grade-II asphalt mixtures at 0%, 0.5% and 1% (by aggregates weight). Capsules showed rupture strength > 18 N and thermal stability up to 200 °C. Microstructural (4D-XRM (X-ray Microscopy), Scanning Electron Microscopy (SEM), Brunauer-Emmett-Teller (BET)), chemical (Fourier Transform Infrared (FTIR), Energy-Dispersive X-ray Spectroscopy (EDAX), SARA) and mechanical (Indirect Tensile Strength (ITS), resilient modulus, dynamic creep, Semi-Circular Bending (SCB) healing) tests under unaged, short-term aged (STA) and long-term aged (LTA) conditions were performed. At 1% dosage, the Healing Index (HI) increased substantially (up to 58.03% for LTA), while volumetric, rutting and moisture resistance were not significantly affected. EDAX and SARA confirm targeted rejuvenator release under aging. These findings show that low dosages of Calcium alginate microcapsules can improve fracture recovery in aged asphalt mixtures without compromising initial performance, supporting their potential for self-healing pavements.

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

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

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

Expanding the Egbenema horizon: Novel species discovery in India and first complete genome assembly of the genus - Bhagat, Jayesh M.; Khilari, Ajinkya A.; Shanmugam, Dhanasekaran; Patankar, Meena (Algal Research-Biomass Biofuels and Bioproducts, 2025)
The recognition of Egbenema bharatensis, a novel species of cyanobacteria from the Northern Western Ghats, extends the ecological and phylogenetic understanding of the genus Egbenema and highlights terrestrial microbial diversity of the region. Morphological characterization revealed resemblance with other Egbenema species but was inconclusive for definitive taxonomic classification. Preliminary phylogenetic analysis based on 16S rRNA gene sequences indicated affiliation with the genus but showed less than 98 % similarity to known species, pointing toward taxonomic distinctiveness. Analysis of the 16S-ITS region further supported this differentiation, revealing unique secondary structural features. Based on these findings, we propose the isolate as a novel species within Egbenema. Whole-genome sequencing provided full resolution and functional genome annotation revealed nitrogen fixation, cobalamin biosynthesis, and stress tolerance pathways, suggesting its metabolic versatility and potential biotechnological applications. The presence of multiple toxin-antitoxin systems also reflects its adaptability to environmental fluctuation. This study also presents the first complete genome of the genus Egbenema, filling a significant gap in cyanobacterial genomic resources. These findings encourage integrative taxonomic practices and affirm the significance of exploring biodiversity hotspots for uncovering cryptic microbial diversity with ecological and industrial potential.
Keywords: 16S rRNA; Biodiversity hotspots; Cyanobacteria; Egbenema bharatensis; ITS secondary structure; Northern Western Ghats; whole-genome sequencing

Exploring the electronic modulation in controlling the activity and selectivity of Ni-Au-In based catalyst in atmospheric pressure CO2 hydrogenation - Bajpai, Jyotsna P.; Gupta, Sharad; Goud, Devender; Deka, Diku Raj; V. Jagtap, Anuradha; Kumar, Pawan; Ahamed, Momin; Peter, Sebastian C.; Vinod, C. P. (Chemical Engineering Journal, 2025)
Nickel-based catalysts are widely used for the hydrogenation of CO2 but encounter stability challenges during prolonged reactions and at elevated temperatures. At atmospheric pressure, nickel primarily promotes methane formation in CO2 hydrogenation reactions. In this work, we demonstrate that the stability and activity of nickel can be significantly enhanced through gold (Au) modification. Furthermore, we achieve a near-complete selectivity switch from methane to CO by incorporating indium (In), mediated through the formation of Au-In alloy. This catalyst exhibits excellent CO2 conversion and CO selectivity at relatively lower temperatures (400 degrees C), addressing a major bottleneck in the Reverse Water-Gas Shifts (RWGS) reaction. XPS studies demonstrate an interesting electron transfer mechanism facilitated by gold, which involves the formation of electronrich Au species (Au delta-) and the development of Au-In alloys. This process improves the reducibility of nickel oxide while allowing a fraction of nickel to remain in its metallic form, managing a facile hydrogenation process and regulating the shift in selectivity from CH4 to CO.
Keywords: Alloy formation; Bimetallic catalyst; CO2 hydrogenation; RWGS; Selectivity switch; synergy; Trimetallic catalyst; XPS (X-ray photoelectron spectroscopy)

Extraction of highly crystalline and thermally stable cellulose nanofiber from Heliconia psittacorum L.f. leaves - Paul, Sharon; Joseph, Anto; Hridhya, P. D.; Badawi, Michael; Ajithkumar, T. G.; Parameswaranpillai, Jyotishkumar; Asrofi, Mochamad; Dominic, C. D. Midhun (International Journal of Biological Macromolecules, 2025)
Extracting cellulose nanofibers (CNF) from agro-waste is one of the promising and practical ways to develop sustainable nanocomposites. In this study, cellulose nanofibers were extracted from the leaves of Heliconia psittacorum for the first time. The combination of oxalic acid hydrolysis (5 wt%) and steam explosion was used for the isolation of CNF from the leaves of Heliconia psittacorum. The structural and chemical features of the prepared CNF were analyzed using various techniques, including Fourier Transform Infrared Spectroscopy (FTIR), Solid state 13C Nuclear Magnetic Resonance Spectroscopy (13C NMR), Scanning Electron Microscopy (SEM), Energy Dispersive X ray analysis (EDX), Transmission electron Microscopy (TEM), X-Ray Diffraction (XRD) and Thermogravimetric analysis (TGA). TEM micrographs reported 15 to 40 nm diameter for the nanofibers synthesized. XRD analysis reported 91 % crystallinity index for CNF, whereas that of the untreated sample was 76 %. The maximum degradation of the CNF is reported at 355 degrees C, exceeds the untreated sample (316 degrees C). The tensile strength of the CNF derived paper was found to be 23 MPa. The recovered nanocellulose can be further utilized for various applications such as the automobile industry for developing lightweight parts, biosensors, super capacitors, absorption of greenhouse gases, wastewater treatment, and packaging applications.
Keywords: biomass valorization; Nanocellulose; Waste to resource

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

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

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

Functionalized gold nanorods (GNRs) as a label for the detection of thyroid-stimulating hormone (TSH) through lateral flow assay (LFA) - Varma, Sanjana; Burade, Dimpal K.; Chaudhari, Bhushan P. (Emergent Materials, 2025)
Thyroid-stimulating hormone (TSH) is an important biomarker of thyroid dysfunctions. Different types of nano biosensors have been developed to detect TSH. However, there is a lacuna in the development of sensitive paper-based nano biosensors due to less sensitivity and instability of the labels. Interestingly, the intense color and localized surface plasmon resonance (LSPR) property make gold nanorods (GNRs) an efficient lateral flow assay (LFA) label instead of spherical gold nanoparticles. The rapidity, simplicity and user-friendly functioning of LFAs make them a predominant technique compared to electrochemical techniques for point-of-care diagnosis. This proof-of-concept study underlines the role of stable GNRs as a novel label for LFAs. The TSH antibody functionalized GNRs can semi-quantitatively diagnose hyperthyroidism and hypothyroidism. The limit of detection (LOD) of the LFA is 0.3 µIU/mL, determined by visually analyzing the color development at the test line without employing any quantification method. Moreover, the study provides a comprehensive understanding of seed-mediated synthesis and functionalization of GNRs, which would benefit the researchers in suitably designing the GNRs-based labels for LFAs. Considering their exceptional characteristics, GNR-based LFAs are expected to surpass other labelling nanomaterials in detecting various biological markers. This enhanced sensitivity could significantly improve the clinical utility of diagnostic kits.

Gold nanorods (GNRs): a golden nano compass to navigate breast cancer by multimodal imaging approaches - Varma, Sanjana; Bamb, Aagam Lalit; Haldar, Niladri; Gajbhiye, Virendra; Amalnerkar, Dinesh; Chaudhari, Bhushan Pradosh (Journal of Biomedical Materials Research Part B-Applied Biomaterials, 2025)
The ongoing rise in the incidences of breast cancer cases has concerned medical and scientific personnel around the world. Adequate treatment of cancer predominantly relies on the pertinent diagnosis of the type of cancer as well as other molecular and cellular details at the initial stage only. Surprisingly, up till now, there is no single, self-reliant imaging modality that helps to systematically find out the anatomical and functional events taking place inside the body. This resulted in the advent of the multimodal imaging concept, which encompasses the integration of complementary imaging modalities by designing multimodal imaging probes. Gold nanorods (GNRs) are extremely popular and effective nanoparticles for multimodal bioimaging due to their unique properties. Researchers have designed varieties of stable and biocompatible GNR-based probes for targeted and nontargeted multimodal imaging of breast cancer. However, there is a lack of investigations on the in vivo fate and the toxicity of GNRs. Thus, their preclinical to clinical translation can be attained by comprehensively determining the in vivo fate and toxicity of GNRs. The review provides details about the GNRs-based nanoprobes fabricated so far for breast cancer imaging, which, by consequent studies, can be taken up to clinical usage.
Keywords: Breast cancer; Gold nanorods; imaging probes; Multimodal Imaging

Green engineering of cellulose nanofibers and nanopapers from Wodyetia bifurcata fruits: a sustainable approach with emphasis on process optimization and tensile property assessment - Sankar, Sameera; Neenu, K. V.; Parameswaranpillai, Jyotishkumar; Ajithkumar, T. G.; Shelke, Ankita Ramesh; Begum, P. M. Sabura; Bipinbal, P. K.; George, Tresa Sunitha; Badawi, Michael; Dominic, Midhun (Biomass Conversion and Biorefinery, 2025)
Nanocellulose emerges as a highly promising material with versatile applications, offering solutions to environmental and sustainability challenges. This study delves into the extraction of cellulose nanofibers (CNFs) from Wodyetia bifurcata fruit pulp through mild oxalic acid hydrolysis assisted by steam explosion. To ensure environmental compatibility, chlorine-free pre-treatments were applied to eliminate non-cellulosic components. Chemical composition analysis verified the effective removal of non-cellulosic elements, validated by Fourier transform infrared spectroscopy (FTIR). Solid-state 13C nuclear magnetic resonance (13C NMR) spectroscopy confirmed the presence of type I cellulose α-polymorph in the CNF, while a crystallinity index of 60% was determined by X-ray diffraction analysis (XRD). The transmission electron microscopy (TEM) images revealed a fibrous morphology with a fiber diameter ranging from 9 to 36 nm. Dynamic light scattering (DLS) was employed to corroborate the observed fiber diameter. Mild acid hydrolysis elevated the maximum degradation temperature (Tmax) of CNF to 39 °C compared to the pristine sample. Furthermore, this research explores the application of CNFs in nanopaper development using a casting method. The resulting nanopapers exhibited a tensile strength of ~ 17 MPa and a transmittance of 25%. These nanopapers present a viable pathway toward eco-friendly products in various industries, promising to revolutionize upcoming sustainable packaging technologies.

Green one-pot three component synthesis of thiazolidine-2,4-dione based bisspirooxindolo-pyrrolidines with [Bmim]BF4: their in vitro and in silico anti-TB studies - Rukyanaik, V.; Gamidi, Rama Krishna; Kumari, Jyothi; Sriram, Dharmarajan; Basavoju, Srinivas (Molecular Diversity, 2025)
A simple and effective three-component one-pot green methodology was employed for the synthesis of a new thiazolidine-2,4-dione based bisspirooxindolo-pyrrolidine derivatives using [Bmim]BF4 ionic liquid via [3 + 2] cycloaddition reaction. It is an environmentally benign, column chromatography-free, shorter reaction time, good yield and easy product isolation method. The synthesized compounds 10a-x, were thoroughly characterized by using various spectroscopic methods like FT-IR, H-1 NMR, C-13 NMR, Mass spectrometry and finally by single crystal X-ray diffraction method. In vitro anti-tubercular (anti-TB) activity studies were carried out on these synthesized compounds, and they showed good to moderate anti-TB activity against Mycobacterium tuberculosis H37Rv strain. The compound 10a exhibited good anti-TB activity, with an MIC (Minimum Inhibitory Concentration) value of 12.5 mu g/mL, and the compounds 10m, 10o and 10r showed moderate activity with an MIC value of 25.0 mu g/mL. Remaining compounds exhibited poor activity against Mycobacterium tuberculosis. Ethambutol, rifampicin and isoniazid were used as standard drugs. Furthermore, in silico molecular docking experiments on the TB protein (PDB ID: 1DF7) were carried out to understand the binding interactions, and they showed least binding energy values ranging from -8.9 to -7.2 kcal/mol.
Keywords: 4-dione based bisspirooxindolo-pyrrolidines; Anti-TB activity; green synthesis; Molecular docking; Thiazolidine-2; [3+2] cycloaddition reaction; [Bmim]BF4

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

Growth of structural lengthscale in Kob-Andersen binary mixtures: Role of medium range order - Kumawat, Sanket; Sharma, Mohit; Nandi, Ujjwal Kumar; Tah, Indrajit; Bhattacharyya, Sarika Maitra (Journal of Chemical Physics, 2025)
A central and extensively debated question in glass physics concerns whether a single, growing lengthscale fundamentally controls glassy dynamics, particularly in systems lacking obvious structural motifs such as the Kob-Andersen binary Lennard-Jones (KALJ) model. In this work, we investigate structural and dynamical lengthscales in supercooled liquids using the KALJ model in two compositions: 80:20 and 60:40. We compute the dynamical lengthscale from displacement-displacement correlation functions and observe a consistent growth as temperature decreases. To explore the static counterpart, we use a structural order parameter (SOP) based on the mean field caging potential. While this SOP is known to predict short time dynamics effectively, its bare correlation function reveals minimal spatial growth. Motivated by recent findings that long time dynamics reflect collective rearrangements, we perform spatial coarse-graining of the SOP and identify an optimal lengthscale L-max that maximizes structure-dynamics correlation. We show that the structural correlation length derived from SOP coarse-grained over L-max exhibits clear growth with cooling and closely tracks the dynamical lengthscale, especially for A particles in the 80:20 mixture and for both A and B particles in the 60:40 system. Our results reconcile the previously observed absence of static length growth in the KALJ model by highlighting the necessity of intermediate range structural descriptors. Furthermore, we find that the particles with larger structural length growth also correspond to species with latent crystallization tendencies, suggesting a possible link between structural order, dynamics, and incipient crystallization.

Harnessing microRNAs and their targets for salt stress tolerance in Pandanus odorifer - Rashmi, Deo; Barvkar, Vitthal T.; Nadaf, Altafhusain B.; Kadoo, Narendra Y. (Journal of Plant Biochemistry and Biotechnology, 2025)
Salinity poses a formidable challenge to agriculture, detrimentally impacting plant growth and the yield of several crops globally. Pandanus odorifer (Forssk.) Kuntze is a highly salt-stress resilient plant that grows naturally along the coastal regions of Asia, Southeast Asia, and Polynesia. It is frequently found as a frontier species along the sandy shores receiving constant salt sprays. MicroRNAs (miRNAs) play essential regulatory roles in growth, development, and combating various biotic and abiotic stresses. Thus, characterizing miRNAs and their targets is critical to understanding their roles in salt stress tolerance. Through a rigorous analysis based on homology, secondary structure and signatures of other miRNA genes, we identified 52 conserved nonredundant miRNAs from the P. odorifer transcriptome data. These miRNAs were diverse and belonged to 23 miRNA phylogenetic families. Several miRNAs, including pod-MIR156a, pod-MIR164d, and pod-MIR535d, demonstrated distinct expression patterns in response to salt stress. Their target genes exhibited opposing expression trends, corroborating the intricate miRNA-target relationship. Delving deeper into their influence, we discovered that these miRNAs mainly targeted transcription factors that are known for their pivotal roles in stress responses. We also detected four miRNA-star (miRNA*) sequences (the complementary strands of functional mature miRNAs), which supports the authenticity of the identified miRNAs. This study unveils the intricate regulatory mechanism through which miRNAs may reinforce salt stress tolerance in P. odorifer, providing a promising avenue for enhancing crop resilience to various stresses through miRNA-based strategies.
Keywords: Abiotic stress; microRNA; miRNA targets; Salinity tolerance; salt stress; Transcription factors

Heteroatom-synergistic effect on anchoring polysulfides in chalcone-linked nanographene covalent organic frameworks for high-performance Li―S batteries - Ranjeesh, Kayaramkodath Chandran; Javaregowda, Bharathkumar H.; Gaber, Safa; Bhauriyal, Preeti; Kumar, Sushil; Skorjanc, Tina; Finsgar, Matjaz; Heine, Thomas; Krishnamoorthy, Kothandam; Shetty, Dinesh (Advanced Science, 2025)
Lithium-sulfur (Li & horbar;S) batteries are an attractive option for future energy storage devices because they offer higher theoretical specific capacity, energy density, and cost-effectiveness than commercial lithium-ion batteries. However, the practical applications of Li & horbar;S batteries are significantly limited by the shuttle effect caused by intermediate lithium polysulfides (LiPSs) and slow redox kinetics. In this study, the molecular engineering of chalcone-linked, sp(2)-bonded nanographene-type covalent organic frameworks (COFs) as sulfur hosts is reported to enhance interactions with LiPSs, thereby effectively suppressing the shuttle effect. The developed sulfur-hosting cathode material demonstrated outstanding battery performance, surpassing most reported materials by achieving a specific capacity of 1228 mA h g(-1) at 0.5C, with 80% retention after 500 cycles and an average Coulombic Efficiency (C.E.) of 99%. Additionally, the mechanisms of sulfur immobilization, the subsequent conversion into lithium polysulfides (LiPSs), and their binding energies with COFs are investigated using density functional theory (DFT) calculations. These findings offer valuable insights into the structure-property relationships essential for developing more efficient sulfur-hosting cathodes.
Keywords: anion-pi interaction; covalent organic frameworks; lithium-sulfur battery; nanographene; polysulfide shuttle

High levels of sinigrin trigger synthesis of fatty acids in Plutella xylostella (L.) - Barve, Pranoti R.; Barvkar, Vitthal T.; Giri, Ashok P.; Kotkar, Hemlata M. (Comparative Biochemistry and Physiology D-Genomics & Proteomics, 2025)
Diamondback moth (Lepidoptera: Plutellidae; Plutella xylostella L.) is a specialist insect of the Brassicaceae family, damaging economically important crops, such as cabbage and cauliflower. Glucosinolates, also known as `mustard oil bombs' are present in all Brassicaceae members, of which sinigrin (allyl-glucosinolate or 2-propenylglucosinolate) is a major aliphatic compound. During herbivory, glucosinolates are converted to toxic isothiocyanates that deter insect pests. P. xylostella possesses glucosinolate sulfatases that desulfate them. Such a conversion renders them unfit for degradation to toxic products. Changes in the larval performance prompted us for RNA sequencing to understand probable adaptation mechanism under sinigrin stress. Differentially expressed genes were found to be related to larval cuticle proteins. Further, gene ontology and KEGG (Kyoto Encyclopedia of Genes and Genomes) analyses depict genes belonging to the categories, integral component of membrane, cellular processes and those involved in biosynthesis of fatty acids. Upregulation of cuticular genes viz. larval cuticle protein-17 (LCP-17), cuticular protein-19 (2CP-19) and ATP binding cassette transporter C7 (ABCC7), ABCC16 was validated by qRT-PCR. Liquid chromatography quadrupole time of flight mass spectrometry analysis of whole larvae feeding on sinigrin and their separated cuticle, depicted abundance of fatty acids. Changes in the topography of the larval cuticle were evident by scanning electron microscopy. Expression of PxABCH1 was corroborated to its role in the transport of cuticular lipids. Notably, molecular docking of PxABCH1 with cuticular fatty acids showed favorable binding interactions. To summarize, integrated transcriptomic and metabolomic analyses suggest that in response to a diet containing a high dose of sinigrin, P. xylostella re-programs metabolic pathways related to fatty acid biosynthesis that directly influence insect development.
Keywords: ABC transporter; Cuticle; Host metabolite; Metabolome; Plutella xylostella; Sinigrin; Transcriptome

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.

Hydrogel electrolyte-mediated in situ Zn-anode modification and the Ru-RuO2/NGr-coated cathode for high-performance solid-state rechargeable Zn-air batteries - Kharabe, Geeta Pandurang; Verma, Tushar; Barik, Sidharth; Urkude, Rajashri R.; Ayasha, Nadeema; Ghosh, Biplab; Krishnamurty, Sailaja; Kurungot, Sreekumar (ACS Applied Materials & Interfaces, 2025)
This work aims to deal with the challenges associated with designing complementary bifunctional electrocatalysts and a separator/membrane that enables rechargeable zinc-air batteries (RZABs) with nearly solid-state operability. This solid-state RZAB was accomplished by integrating a bifunctional electrocatalyst based on Ru-RuO2 interface nanoparticles supported on nitrogen-doped (N-doped) graphene (Ru-RuO2/NGr) and a dual-doped poly(acrylic acid) hydrogel (d-PAA) electrolyte soaked in KOH with sodium stannate additive. The catalyst shows enhanced activity and stability toward the two oxygen reactions, i.e., oxygen reduction and evolution reactions (ORR and OER), with a very low potential difference (Delta E) of 0.64 V. The computational insights bring out the electronic factors contributing to the enhanced catalytic activity of Ru-RuO2/NGr based on the charge density difference (CDD) between the interfaces. The disadvantages of the existing solid-state RZABs, such as their limited lifespan brought on by passivation, dendritic growth, corrosion, and shape change, have also been taken into account. The introduction of the stannate additive to the electrolyte induced an in situ Zn-anode modification, which subsequently improved the interfacial stability of the ZABs and, hence, the battery life cycles. The experimental observations reveal that, during the charging process, the Sn nanoparticles enable the homogeneous Zn deposition on the surface of the anode. Thus, the in situ Zn-anode surface modification assisted in achieving a high-rate cycle capability, viz., the homemade catalyst-based system exhibited continuous charge-discharge cycles for 20 h at a current density of 2.0 mA cm-2, with each cycle lasting for 5 min.
Keywords: Bifunctional Electrocatalyst; Core-ShellStructure; DFT study; electrolyte additive; Hydrogel; solid-state rechargeable zinc-airbattery; X-ray absorption spectroscopy

Hypersilylsilylene-supported Ni(0) toluene and Ni(II) complexes with catalytic application - Ajithkumar, V. S.; Bisai, Milan Kumar; Ghanwat, Pratiksha B.; Raj, K. Vipin; Singh, Geetika; Vanka, Kumar; Sen, Sakya S. (Organometallics, 2025)
The reaction of Ni(COD)2 with [PhC(NtBu)2SiSi(SiMe3)3] (1) in toluene results in the formation of an 18-electron silylene-Ni(0) toluene complex (2). The analogous reaction with 1,3-DFB instead of toluene affords the C-H activation followed by ring walking leading to the allylic cyclooctene adduct, the (eta 3-C8H13)Ni(II) complex (3). DFT calculations were carried out to elucidate the mechanism as well as to gain insight into why 1,3-DFB undergoes C-H bond activation instead of C-F bond activation. The use of NiCl2DME permits access to 16-electron (tetrylene)2NiCl2 (Si(4) and Ge(5)) species, and 4 was later used as a catalyst for the C-N coupling reaction.

Hypervalent-iodine-mediated base-free oxidative olefination of benzylic amines to access α,β-unsaturated ketones - Rupanawar, Bapurao D.; Bansode, Ajay H.; Suryavanshi, Gurunath (Synlett, 2025)
We report a one-pot base-free protocol for the oxidative olefination of benzylic amines promoted by a hypervalent iodine reagent for the synthesis of alpha,beta-unsaturated ketones. Mechanistically, (diacetoxyiodo)benzene oxidizes the benzylic amine to the corresponding imine, which, on reaction with a phenacyl(triphenyl)phosphonium bromide salt and an in situ generated acetoxy anion leads to an alpha,beta-unsaturated ketone. A wide range of alpha,beta-unsaturated ketones were easily accessed through direct oxidative olefination of substituted benzylic amines in good to excellent yields and with high E -selectivity.
Keywords: benzylic amines; enones; hypervalent iodine; olefination; Oxidation

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 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.

Influence of hydrophilic/hydrophobic diols on the properties of polyurethane hydrogels: solvent-free one-pot synthesis - Divakaran, Anumon V.; Nair, Sanoop B.; Karambe, Shivani S.; Wadgaonkar, Prakash P.; Nair, Kiran Sukumaran; Badiger, Manohar V. (Journal of Materials Chemistry B, 2025)
Herein, we report the design and synthesis of bio-degradable porous polyurethane hydrogels by a green, solvent-free, one-pot technique that can withstand physiological mechanical loads and aid in tissue regeneration. The hydrophilic/hydrophobic nature of the hydrogel was tuned using diols such as polycaprolactone diol (PCL) and polycarbonate diol (PCD), in combination with polyethylene glycol (PEG, MW approximate to 4000 g mol-1), 4,4 `-methylene bis(cyclohexyl isocyanate) (H12MDI) and hexanetriol (HT), which served as crosslinking agents. The structural characterizations of the hydrogels were performed using FT-IR as well as 1H and 13C high resolution magic angle spinning nuclear magnetic resonance (HR-MAS) spectroscopy. The utilization of various diols in the synthesis of the hydrogels enabled precise control over crystallinity, pore sizes, and customization of mechanical and degradation properties. These hydrogels exhibited tensile strength in the range of 0.22-1.48 MPa, while their compressive strength varied from 0.92 to 29.3 MPa. In vitro degradation profiles in the presence and absence of the enzyme Amano lipase PS revealed that the degradation process is contingent upon the specific diol present in the hydrogel. Furthermore, preliminary in vitro biological experiments confirmed the biocompatibility of the gels, indicating their potential as suitable substrates for drug delivery applications. This diverse library of gels can be shaped into specific forms, highlighting their promising applications as scaffolds and implants in drug delivery systems and tissue engineering.

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

Integrated analysis of mitochondrial ETC inhibition reveals genotype-specific heterogeneity of drug response in glioblastoma - Belekar, Madhuri; Kavatalkar, Vijendra; Yadav, Ritu; Raghunathan, Anu (Biochemical and Biophysical Research Communications, 2025)
Glioblastoma (GBM) is among the most aggressive brain cancers, driven by genetic diversity and resistance to therapy. Mitochondrial metabolism-and in particular the electron transport chain (ETC)-has emerged as both a key weakness and a source of variable drug response. To investigate this, we integrated constraint-based metabolic modeling (CBM), high-resolution drug profiling, and genomic sequencing across three GBM cell models: LN229, U87MG, and neurospheres (NSP). Modeling predicted distinct ETC vulnerabilities, which were confirmed experimentally using inhibitors against Complexes I-V. Sensitivity to rotenone varied sharply: NSP cells were most vulnerable (IC50 = 0.007 mu M), LN229 showed intermediate sensitivity (0.021 mu M), and U87MG remained highly resistant (1.816 mu M). Across inhibitors, LN229 consistently showed steep dose-response slopes, U87MG maintained flat curves, and NSP displayed selective weaknesses. By incorporating slope (m) and Instantaneous Inhibitory Potential (IIP), median-effect analysis captured dynamic drug-response behaviour's that IC50 values alone overlooked. Genomic sequencing revealed striking differences in mutational burden: U87MG and NSP carried 354 and 307 single nucleotide polymorphisms (SNPs), respectively, compared with 141 in LN229. Several non-synonymous mutations were directly linked to altered drug sensitivity, including L194S, Y50 N, and L46V in LN229; S456L, A466T, and Y629F in U87MG; and the NSP-specific R159Q. Notably, mutations near catalytic sites correlated with changes in slope and IIP, providing mechanistic insight into therapeutic response. Together, these results show how genetic variation reshapes ETC function and drug sensitivity in GBM, offering a predictive framework for mutation-informed, personalized therapy.
Keywords: Drug dose response; Electron transport chain; Glioblastoma; IC50 value; Instantaneous inhibitory potential; Mitochondrial genome

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

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

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

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

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

LDH-dsRNA nanocarrier-mediated spray-induced silencing of juvenile hormone degradation pathway genes for targeted control of Helicoverpa armigera - Joshi, Kaumudi S.; Barvkar, Vitthal T.; Hadapad, Ashok B.; Hire, Ramesh S.; Joshi, Rakesh S. (International Journal of Biological Macromolecules, 2025)
Helicoverpa armigera, a devastating agricultural pest, poses significant threats to global crop productivity. Targeting the Juvenile Hormone (JH) degradation pathway may offer a promising approach for pest management, given its pivotal role in insect development and reproduction. In this study, we developed a nanoclay-based formulation of double-stranded RNA (dsRNA) targeting three key JH degradation pathway genes: Juvenile Hormone Esterase (HaJHE), Juvenile Hormone Epoxy Hydrolase (HaJHEH), and Juvenile Hormone Diol Kinase (HaJHDK). Expression analysis revealed tissue and stage-specific patterns of these genes, with qRT-PCR confirming high expression levels of specific isoforms in key developmental transition: the pre-pupal stage. Treatment with bacterially expressed dsRNAs achieved >50 % silencing of target genes, resulting in delay in larval-to-pupal transitions. Bioassay demonstrated that treatment with LDH-based dsRNA nanocarrier resulted in downregulation of target genes, causing developmental delays, including prolonged larval and pupal stages. Metabolomic analysis further indicated reduced accumulation of JH degradation pathway metabolites, highlighting the pathway-specific action of dsRNAs. Furthermore, combinatorial application of dsRNAs resulted in higher mortalities compared to individual dsRNA application. These results suggest that the application of the LDH-based dsRNA nanocarrier formulation against H. armigera JH degradation pathway for spray-induced gene silencing could serve as a potential insect management strategy.
Keywords: Development; dsRNA; Helicoverpa armigera; Juvenile hormone; Layered double hydroxide; Nanocarrier

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.

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

Mechanochemical large-scale rapid synthesis of ultrapure sodium hexafluorophosphate - Senthilkumaran, Marimuthu; Javaregowda, Bharathkumar H.; Rajendran, Prakash Babu; Balasubramanian, Rajalakshmi; Ajithkumar, Thalasseril G.; Ravindranathan, Sapna; Krishnamoorthy, Kothandam (ChemPlusChem, 2025)
Among the sodium battery electrolytes, sodium hexafluorophosphate (NaPF6) exhibits superior conductivity, anodic stability, and stable cathode electrolyte interface compared to other electrolytes. Therefore, the synthesis of pure NaPF6 through a simple process is very important. Usually, NaPF6 is synthesized using HF. In our approach, NaPF6 is synthesized by grinding dry ammonium hexafluorophosphate (NH4PF6) and sodium metal. Sodium injects an electron into the ammonium ion, which results in the formation of ammonia and hydrogen. The gram scale synthesis is completed in about 30 min. Purification of the product is not needed. The product purity is confirmed by various spectroscopic and electrochemical techniques. Usually, NaPF6 comprises NaF, HF, and solvents as impurities that affect the performance of SIBs. It has been confirmed that the NaPF6 synthesized by our mechanochemical approach in the absence of solvent is devoid of impurities despite the absence of product purification step. Furthermore, the synthesis of pure NaPF6 (250 g) is demonstrated using a grinder used as household item in cooking Indian pancakes, which costs about 300 USD. The duration of the synthesis of 250 g pure NaPF6 is 1 h. The purity of this sample is comparable to that of NaPF6 (5 g) synthesized using mortar and pestle.
Keywords: ammonium hexafluorophosphate; Batteries; carbonates; sodium hexafluorophosphate; sodium vanadium phosphate

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

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

Microgels of hydrophobically modified-ethyl hydroxy ethyl cellulose (HM-EHEC) with 5-flurouracil for drug delivery applications - Wali, Ashwini; Badiger, Manohar (Research Journal of Biotechnology, 2025)
The polysaccharides (e.g. celluloses and proteins) which form the basic building blocks of life, are gaining increased interest in recent times for researchers to develop newer health care products from renewable bio-polymers which are cheaper and easily available with different desirable properties. Gels are highly swollen three dimensional networks of hydrophilic polymers cross-linked by physical or chemical interactions. Our focus was to design and develop a novel microgel system which would effectively deliver the anti-cancer drug to the targeted site by slow and sustained release for longer times. The water soluble hydrophobically modified ethyl hydroxy ethyl cellulose (HM-EHEC) biopolymer was used in the synthesis of microgels by Michael-type addition reaction between the primary hydroxyl groups of HM-EHEC and Divinyl sulphone (DVS) crosslinker using water-in-oil emulsion technique. The microgels obtained were spherical in shape having flower type morphology with average size of 5 to 8 μm. The anti-cancer drug 5-Flurouracil (5-FU) drug was successfully incorporated and around 56% of the 5-FU was released in 72 hours with a loading efficiency of 95%. The cell viability (MTT assay) studies confirmed the cycto-toxicity on the MDA-MB 231 breast cancer cell line. There was an increase in the cell death with increase in the concentration of microgel containing drug concentration. The HM-EHEC microgels could be effectively used in the form of a topical cream in the skin and breast cancer for on-site slow and targeted delivery.

Mobile RNAs and proteins: impacts on plant growth and productivity - Kondhare, Kirtikumar R.; Bhide, Amey J.; Banerjee, Anjan K. (Journal of Experimental Botany, 2025)
Short- and long-distance mobile signals (mobile RNAs and proteins) are integral parts of the local and systemic communications that coordinate various physiological processes at the whole-plant level and have far-reaching impacts on plant productivity. In this review, we aim to provide a comprehensive description of the integral roles of these mobile signals in controlling phenotypic traits and plant productivity. We describe how key mobile RNAs (mRNAs, small RNAs, and long non-coding RNAs) and proteins (including RNA-binding proteins) function as vital regulators of multi-faceted aspects of phenotypic traits that ultimately govern plant productivity, such as the formation of the shoot apical meristem, leaf morphology, root architecture, flowering, ripening of fleshy fruits, tuberization, crop yield, and abiotic stress responses. We also describe recent advances in the study of macromolecular transport mechanisms, such as cyclophilin-mediated transport and extracellular vesicle-based signal delivery, as well as the identification of novel signature motifs on mobile RNAs. In addition, we consider the discovery of new mobile signals and highlight how these signals can potentially be explored with advanced biotechnological interventions, virus-induced flowering, genome-editing tools, and emerging breeding approaches (e.g. the xenia-based mobile RNA delivery system for fleshy fruits) with the aim of designing strategies for enhancing valuable phenotypic traits and improving plant productivity. Mobile RNAs and proteins act as key regulators of shoot apical meristem development, leaf morphology, root architecture, flowering, fleshy fruit ripening, tuberization, yield, and responses to abiotic stresses in plants.
Keywords: Long non-coding RNA; mobile protein; mobile RNA; plant productivity; RNA-binding protein; small RNA

Modification of some steps in the synthesis of Ivacaftor by mechano-chemical approach - Bankar, Shubham R.; Jadhav, Vrushali H. (Sustainable Chemistry for Climate Action, 2025)
<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">Recently implementation of the mechano-chemistry approach for carrying out some of the steps in the synthesis of API’s, is considered an attractive and environment friendly approach as it permits solvent-free reactions or the use of activators for the reaction, making the process efficient and economical. In this study, we focused on the modification of some steps in the drug Ivacaftor, which is one of the most expensive drugs in the market. For the first time, a mechano-chemical approach was employed to replace some steps in the synthesis of Ivacaftor. One of the fragment 5-amino-2,4-di‑tert‑butyl‑phenol (<span style="box-sizing: border-box; margin: 0px; padding: 0px; font-weight: bolder; 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;">5<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;">) required in the synthesis of Ivacaftor was prepared in two steps from commercially available 2, 4-bis(1,1-dimethylethyl)-5-nitrophenyl methyl carbonate (<span style="box-sizing: border-box; margin: 0px; padding: 0px; font-weight: bolder; 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;">6<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;">) by mechano-chemistry approach in good yields. In the last step, fragment 5-amino-2,4-di‑tert‑butyl‑phenol (<span style="box-sizing: border-box; margin: 0px; padding: 0px; font-weight: bolder; 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;">5<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;">) was coupled with 4-quinolone-3-carboxylic acid <span style="box-sizing: border-box; margin: 0px; padding: 0px; font-weight: bolder; 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;">(4)<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;"> using mechano-chemistry to obtain Ivacaftor (<span style="box-sizing: border-box; margin: 0px; padding: 0px; font-weight: bolder; 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;">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;">) in good yields. The advantage of this methodology was it avoided the use of solvent in all three steps of ivacaftor synthesis, making the process efficient and economical.

Molecular insights into the oleic acid accumulation in safflower - Salunke, Gayatri; Badhe, Yogesh; Singh, Vrijendra; Ghorpade, Prakash; Hegde, Mahabaleshwar; Kadoo, Narendra (Journal of the American Oil Chemists Society, 2025)
Most of the Indian safflower (Carthamus tinctorius L.) varieties produce oil rich in linoleic acid (LA, similar to 75%) and low in oleic acid (OA, similar to 15%). In the fatty acid biosynthetic pathway, the fatty acid desaturase 2 (FAD2) enzyme converts OA to LA. Safflower is reported to have 12-20 FAD2 genes. Gene expression analysis of four FAD2 genes during seed development in a high LA variety, PBNS-12, revealed high expression of FAD2-1 at 21 days after flowering (DAF), correlating with high LA accumulation. Fatty acid profiling of 448 Indian safflower germplasm accessions revealed four lines to have high (58%-77%) OA content, with NASF-39 having the highest OA content. Interestingly, all four high OA lines showed the same mutation in the FAD2-1 gene. The DNA sequence of FAD2-1 from the four high OA lines showed a deletion of C at the +606 position, resulting in a premature stop codon at the +733 position and a truncated protein of 244 amino acids. Hence, despite the high expression levels of FAD2-1 in NASF-39 at 18-21 DAF, it exhibited high OA (77%). The dysfunctional nature of the truncated FAD2-1 in NASF-39 was evident in molecular docking studies with 1-stearoyl-2-oleoyl phosphatidylcholine. We also sequenced FATB, a thioesterase responsible for releasing stearic acid from acyl carrier protein for further desaturation to oleic acid, where an A773G substitution was observed. This resulted in E258G substitution in NASF-39 FATB compared to that of PBNS-12. This probably made the acyl-binding pocket of NASF-39 FATB unstable, contributing to high OA accumulation. Thus, the outcomes of this study can help develop super and ultra-high oleic safflower varieties through various genetics and genomics approaches.
Keywords: Carthamus tinctorius; FAD2; FATB; Fatty acid desaturase; fatty acid thioesterase; linoleic acid

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

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

MYB proteins: Versatile regulators of plant development, stress responses, and secondary metabolite biosynthetic pathways - Bhatt, Preshita A.; Gurav, Tanuja P.; Kondhare, Kirtikumar R.; Giri, Ashok P. (International Journal of Biological Macromolecules, 2025)
MYB proteins are ubiquitous in nature, regulating key aspects of plant growth and development. Although MYB proteins are known for regulating genes involved in secondary metabolite biosynthesis, particularly phenylpropanoids, their roles in terpenoid, glucosinolate, and alkaloid biosynthesis remain less understood. This review explores the structural and functional differences between activator and repressor MYB proteins along with their roles in plant growth, development, stress responses, and secondary metabolite production. MYB proteins serve as central hubs in protein-protein interaction networks that regulate expression of numerous genes involved in the adaptation of plants to varying environmental conditions. Thus, we also highlight key interacting partners of MYB proteins and their roles in these adaptation mechanisms. We further discuss the mechanisms regulating MYB proteins, including autoregulation, epigenetics, and post-transcriptional and post-translational modifications. Overall, we propose MYB proteins as versatile regulators for improving plant traits, stress responses, and secondary metabolite production.
Keywords: Activator; defense; Development; MYB protein; Repressor; Secondary metabolites

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

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

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

Oxidase-like nanozyme activity of ultrathin copper metal–organic framework nanosheets with high specificity for catechol oxidation - Singh, Ajit Kumar; Sharma, Deepika; Singh, Devesh Kumar; Sarraf, Sonu; Basu, Aviru Kumar; Ganesan, Vellaichamy; Saha, Avishek (ChemCatChem, 2025)
In nature, catechol oxidase catalyzes the oxidation of o-diphenol to o-quinone to produce a series of highly important polyphenolic natural products. Although mimicking the functionality of natural enzyme using a nanozyme was found to be beneficial, attaining a high specificity is challenging. Herein, we have explored the thickness-dependent oxidase activity and specificity of Cu-metal-organic framework (MOF) nanosheets. The unique synthetic method offers control over the thickness of the Cu-MOF nanosheets. The ultrathin (4 nm) Cu-MOF (Cu-UMOF) nanosheets as an oxidase nanozyme exhibit high specificity for catechol oxidation without having any peroxidase activity. Interestingly, the thicker (20–30 nm) Cu-MOF nanosheets showed poor catechol oxidase and peroxidase activity. The binuclear Cu-center, coordinative, and electronic unsaturation tuned electronic structure in Cu-UMOF, resulting in higher specificity for catechol oxidation than thicker Cu-MOF.

Palladium(II)-catalyzed desymmetrization of 2-alkynylbenzoate-tethered cyclohexadienones for the synthesis of polycyclic compounds - Rai, Archana; Bajpai, Priyam; Gamidi, Rama Krishna; Vanka, Kumar; Das, Utpal (Organic Letters, 2025)
Pd-catalyzed cascade cyclization of 2-alkynylbenzoate-tethered cyclohexadienone was developed for the single step synthesis of isocoumarin-fused dihydrochromenones. This highly atom economical method proceeds via 6-endo-dig cyclization of tert-butyl benzoate with a tethered alkyne. By modulating the reaction solvent and metal catalyst, the methodology was diverted for the purposeful synthesis of either of the E/Z tetra-substituted alkenes.

Peganutonin A: computationally informed synthesis of its revised structure - Saranya, N. Sathya Sai; Choudhury, Rahul; Supekar, Prathmesh R.; Beduru, Srinivas; Williams, Craig M.; Elyashberg, Mikhail E.; Kutateladze, Andrei G.; Bates, Roderick W.; Reddy, D. Srinivasa (Journal of Natural Products, 2025)
The structure of the recently isolated natural product peganutonin A was shown to be incorrect by analysis of the reported spectroscopic data, and therefore, the structure was reassigned utilizing computational methods. Subsequently, the computationally proposed reassignment was confirmed by total synthesis, which was achieved in seven steps from 6-methoxyindole. It is assumed that peganutonin A is not a natural product but an artifact arising from photooxidation of the alkaloid harmaline.

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

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

Phytochemical investigation of Cannabis sativa: Isolation and structure determination of spiroindans - Nalli, Yedukondalu; Komal; Boccia, Eleonora; Lauro, Gianluigi; Bifulco, Giuseppe; Krishna, Gamidi Rama (Journal of Molecular Structure, 2025)
Four undescribed, beta-, alpha-chevicospiranol (1, 2), 4-prenylspirenone B (3), and, 6-prenylspirenone B (4), along with ten known spiroindans were discovered in Cannabis sativa. The structures were determined through 1D, 2D NMR, HRMS, and quantum mechanical calculations. Compounds 1 and 2 have an unprecedented fused system of 3hydroxychavicol with beta- and alpha-cannabispiranol core, respectively, while 3 and 4 are prenylated spiroindan congeners. Detailed NMR data assignments of isomeric pairs 2a - 2b, 3a - 3b, and 4a - 4b, corrected the misidentification of the previously reported spiroindane, prenylspirodinone (5). Besides, the crystal structures of 2a, 3a, and 5a were determined by SC-XRD experiments.
Keywords: Cannabaceae; Cannabis sativa L.; Crystal structure analysis of spiro-indans; Indian cannabis variety; NMR data of spiro-indans; Spiro-indans

Portal substituent modulations in chiral imido-Pd(II) cages for the enhanced separation of styrene oxide enantiomers - Jose, Cavya; Sarkar, Abhradeep; Khopade, Kishor V.; Boomishankar, Ramamoorthy (Inorganic Chemistry, 2025)
Sensing and separation of enantiomers are crucial for the synthesis of biologically relevant compounds as well as for applications in catalysis and pharmaceutical development. Chiral coordination cages have gained significant attention as effective platforms for enantioselective processes through their well-defined, tunable cavities that facilitate host-guest interactions. In this study, we systematically explored the enantioselective binding and separation properties of two tetrahedral Pd(II) cages, 1-R and 2-R, with the molecular formula [Pd3(PO[N(RCH(CH3)Ph)3])4(C6O4X2)6] (X = Cl for 1-R, and X = F for 2-R). Their enantioselective abilities were investigated for small chiral molecules with diverse functional groups. Notably, the 2-R cage demonstrated a high enantioselectivity value of 88 for R-styrene oxide. Chiral separation experiments further revealed impressive enantiomeric excess (ee) values of 98% for R-styrene oxide from their racemic mixtures upon desorption from 2-R. The enhanced selectivity and separation efficiency were attributed to an optimal guest-to-cavity fit and the presence of multiple interaction sites within the host framework. Remarkably, portal substituent modulation in 2-R led to a 16-fold enhancement in enantioselective separation efficiency compared to 1-R, primarily due to improved portal dimensions, tighter molecular packing, and increased hydrogen bonding interactions. These findings highlight the potential of neutral chiral coordination cages for various enantioselective applications.

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

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.

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

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

Regio selective synthesis of pyrazole derivatives of 5-chloro-2-methoxy phenyl hydrazide and their biological evaluation - Bavishi, Abhay; Vala, Hardev; Swami, Sagar; Thakrar, Shailesh; Shah, Anamik; Sarkar, Dhiman (Journal of Heterocyclic Chemistry, 2025)
Present study involves synthesis of derivatives of (5-chloro-2-methoxyphenyl) (5-alkyl-3-(substituted) (phenyl/alkyl)-1H-pyrazol-1-yl) methanones. Structural elucidation of the synthesized compounds was depicted by the data of 1H and 13C NMR, IR, and Mass spectral analysis. The newly synthesized compounds 1a-1d and 2a-2i were screened in vitro against Mycobacterium tuberculosis H37Ra using an established XRMA protocol. Among the screened compounds, 2d, 2f, and 2h showed good percent inhibition against the active stage of M. tuberculosis H37Ra 80.77, 55.70, and 79.54, respectively, at 30 mu g/mL of inhibitor concentration. Further in secondary screening, compound 2d exhibited significant antitubercular activity on the active stage of M. tuberculosis H37Ra with IC50 of 0.208 mu g/mL. The synthesized compounds were also screened for antibacterial activity and found no significant activity against Gram-positive Bacteria Bacillus subtitles and Staphylococcus aureus and Gram negative bacteria Pseudomonas aeruginosa and Escherichia coli at 30 mu g/mL, which confirms the specificity of inhibitory activity against M. tuberculosis and more selectively against the active stage. The present study will be helpful for the further development of these molecules into antitubercular lead candidates.
Keywords: 5-chloro-2-methoxy phenyl hydrazide; antibacterial activity; Antitubercular activity; Biological evaluation; H37Ra; hydrazide; Pyrazole

Regioisomeric π-extended nanographene with long-lived phosphorescence afterglow - Kumar, Viksit; Venugopal, Geethu; Jadhav, Ashok Badrinarayan; Dongre, Sangram D.; Gonnade, Rajesh; Kumar, Jatish; Ruer, Paul C.; Hupp, Benjamin; Steffen, Andreas; Babu, Sukumaran Santhosh (Angewandte Chemie-International Edition, 2025)
The cutouts of graphene sheets, particularly those with a nonplanar topology, present vast opportunities for advancement. Even a slight deviation from the planar structure can lead to intriguing (chiro)optical features for helically twisted nanographenes. In this context, we introduce two regioisomeric pi-extended nanographenes that exhibit distinct excited-state characteristics. The helicene structure and the photophysical features can be easily tuned by changing the connecting position of the nanographene to the carbazole core (2,7- and 3,6-). Single-crystal X-ray diffraction analysis confirmed the formation of nanographenes with bent and helical conformations. Both derivatives exhibited thermally activated delayed fluorescence at room temperature and phosphorescence at low temperatures. Notably, the nanographene with the bent structure displayed an impressive red afterglow lasting over 30seconds, in contrast to the very weak afterglow observed in the helical structure. DFT calculations revealed the existence of an isoenergetic higher triplet state (T-8) and comparatively weak spin-orbit coupling (T-1-S-0), thereby enabling the bent nanographene to exhibit a long-lived component and strong afterglow. Our findings highlight the significance of regioisomeric nanographenes with exceptional optical properties and offer a deeper understanding of the structure-property relationship in nonplanar nanographenes.
Keywords: Afterglow; CPL; Helicenes; nanographene; Phosphorescence; TADF

Revealing the functional importance of tyrosine and tryptophan of human hemoglobin for development of structural templates representing protein microenvironment - Chakraborty, Madhurima; Sen Banerjee, Nineesha; Ghosh, Deborin; Bhattacharya, Prabuddha; Ganguly, Tapan (Computational and Theoretical Chemistry, 2025)
Microenvironment surrounding Tyrosine (Tyr) / Tryptophan (Trp) and heme appear to characterize the UV-vis absorption spectra of human hemoglobin (HHb). Structural elucidation of HHb using multiple tools, that may contribute to its spectral properties, then indicate greater structural stability of subunit A and the significance of its heme, Tyr42 and Trp14. Mutagenesis of Tyr42 and Trp14 of subunit A to Glycine (Gly) further validate their contribution in determining the structural stability, physicochemical properties, functional properties, and secondary structure of HHb. Accordingly, the use of structural coordinates of Tyr42 and heme as the first cluster and Trp14, Tyr42 and heme as the second cluster to represent the microenvironment of HHb is assessed for the first time. The calculated (DFT) absorption and FTIR properties of both the clusters are in well agreement with experimental absorption and FTIR characteristics of whole HHb suggesting prospective biomedical applications of these clusters.
Keywords: Heme; Human hemoglobin; Nano-peptide cluster; Representative template; Trp14; Tyr42

Review on recent progress in synthesis, properties, and applications of MXenes - Borah, Ashish Jyoti; Natu, Varun; Biswas, Abhijit; Srivastava, Anchal (Oxford Open Materials Science, 2025)
<h2 class="abstract-title js-splitscreen-abstract-title" id="540140110" scrollto-destination="540140110" style="box-sizing: border-box; margin-top: 0px; margin-right: 0px; margin-left: 0px; padding: 1.5rem 1.2rem 0.9rem; border: 0px; font-variant-numeric: inherit; font-variant-east-asian: inherit; font-variant-alternates: inherit; font-variant-position: inherit; font-variant-emoji: inherit; font-stretch: inherit; font-size: 1.25rem; line-height: 1em; font-family: "Source Sans Pro", Helvetica, Arial, sans-serif; font-optical-sizing: inherit; font-size-adjust: inherit; font-kerning: inherit; font-feature-settings: inherit; font-variation-settings: inherit; font-language-override: inherit; vertical-align: baseline; background: rgb(239, 242, 247); color: rgb(42, 42, 42); margin-bottom: 0px !important;"> Abstract <section aria-label="Main abstract" class="abstract" style="box-sizing: border-box; margin: 0px; padding: 0px 1.2rem 1.7rem; border: 0px; font-variant-numeric: inherit; font-variant-east-asian: inherit; font-variant-alternates: inherit; font-variant-position: inherit; font-variant-emoji: inherit; font-stretch: inherit; font-size: medium; line-height: inherit; font-family: Merriweather, serif; font-optical-sizing: inherit; font-size-adjust: inherit; font-kerning: inherit; font-feature-settings: inherit; font-variation-settings: inherit; font-language-override: inherit; vertical-align: baseline; position: relative; background: rgb(239, 242, 247); color: rgb(42, 42, 42);"> <p class="chapter-para" style="box-sizing: border-box; margin: 0px; padding: 0px; border: 0px; font-style: inherit; font-variant: inherit; font-weight: inherit; font-stretch: inherit; font-size: 15px; line-height: 1.7em; font-family: inherit; font-optical-sizing: inherit; font-size-adjust: inherit; font-kerning: inherit; font-feature-settings: inherit; font-variation-settings: inherit; font-language-override: inherit; vertical-align: baseline;"> MXenes, a noble class of two-dimensional (2D) material, discovered in 2011 have gained attention in recent years. They have attracted significant attention due to their flexible elemental composition, distinctive 2D-layered architecture, large surface area, and abundant surface terminations. Top-down synthesis techniques such as HF etching, alkaline etching, and electrochemical methods are used for MXene synthesis. Alongside these methods, methods like chemical vapor deposition (CVD), template method and plasma enhanced pulsed layer deposition (PELPD) are also used for the thin-film synthesis of MXenes. The discovery of double transition-metal layered MXene, solid, and high entropy MXene open up the prospect of further novel structures. MXenes are electrically conductive and have promising optoelectronic, mechanical, and thermoelectric properties. MXenes have also shown immense potential in biomedicine and environmental applications. The surface chemistry of MXene make them ideal for biosensors, drug delivery, and photothermal therapy, while their photocatalytic and adsorption properties enable efficient removal of pollutants and contaminants from water. This review examines the various MAX phase synthesis methods, such as solid-state reactions, hot isostatic pressing, and spark plasma sintering, followed by top-down techniques like HF etching, alkaline etching, and electrochemical etching, as well as bottom-up methods like CVD, template approaches, and plasma-enhanced pulsed layer deposition. The review also looks into the optical, chemical, and electronic properties of MXene, as well as their advancements in energy storage, optoelectronics, pollution avoidance, biomedical applications, and more.

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

Selective hydrogenation of furfural to furfuryl alcohol over Pd supported on ternary oxide in aqueous medium under mild conditions - Nehra, Pooja; Betsy, K. J.; Vinod, C. P. (ChemCatChem, 2025)
We report palladium (Pd) supported on a mixed CuO/ZnO/Al2O3 catalyst for the synthesis of furfuryl alcohol (FA) from furfural (FF) using hydrogen under near atmospheric pressure (balloon pressure) conditions. A systematic study of various metal oxide combinations revealed that the best support for Pd nanoparticles is a CuO/ZnO/Al2O3 mixed system, which results in excellent catalytic performance. A series of control experiments highlighted the essential role of mixed Cu-Zn-Al oxide support in facilitating the adsorption and activation of FF. Our results demonstrate that under optimal conditions (40 degrees C, balloon pressure H2), the catalyst yields FF conversion exceeding 98%, with remarkable selectivity for FA reaching up to 99% with water as solvent. The catalyst exhibited almost comparable activity up to three catalytic cycles without extra catalyst treatment or reactivation with negligible Pd leaching. These findings shed insight into the design of mixed metal oxide-based support for active metal interactions in optimizing catalytic performance in furfural hydrogenation under mild conditions.
Keywords: Biomass conversion; Furfural hydrogenation; Furfuryl alcohol; mixed metal oxides; Pd catalyst

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

Separation of isomers of chiral thiourea derivatives via spontaneous resolution and rationale of molecular recognition - Dwivedi, Astha M.; Gonnade, Rajesh G.; Sahoo, Suban K.; Bedekar, Ashutosh V. (CrystEngComm, 2025)
Enrichment of enantiomers during crystallization of racemic thiourea derivatives was investigated. The spontaneous resolution of a chiral thiourea derivative via preferential crystallization is attributed to thermodynamic stability when molecules of identical chirality bind with each other in the crystal lattice. Single crystal X-ray analysis reveals the interactions responsible for self-recognition of molecules of the same chirality in the unit cell. The tendency of the thiourea derivative to form a conglomerate is supported by IR spectroscopy, thermal analysis and computational studies.

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

Sila[1]ferrocenophanes with Bulky Substituents - Ajithkumar, V. S.; Bisai, Milan Kumar; Yuvaraj, K.; Gonnade, Rajesh G.; Sen, Sakya S. (European Journal of Inorganic Chemistry, 2025)
In this study, sila[1]ferrocenophanes with sterically bulky groups such as tris(trimethylsilyl) or N-heterocyclic iminato located at the bridging silicon atom are synthesized. The reactions of silicon-bound chloride in Fe(eta 5-C5H4)2SiCl2 (1) with K[Si(SiMe3)3] and silylated N-heterocyclic imine result in sila[1]ferrocenophanes 2 and 3 with bulky silicon- and nitrogen-based substituents at the ansa-bridge via elimination of KCl and Me3SiCl. Subsequently, the reduction of 1 is attempted using 2,3,5,6-tetramethyl-1,4-bis(trimethylsilyl)-1,4-dihydropyrazine (popularly known as Mashima reagent), which leads to the elimination of Me3SiCl and generation of 1,4-dihydropyrazine-spanned sila[1]ferrocenophanes (4). All the compounds are structurally characterized.
Keywords: ansa-bridges; ferrocenophanes; hypersilyls; Mashima reagents; N-heterocyclic imines

Silicon incorporated tacrine: design, synthesis, and evaluation of biological and pharmacokinetic parameters - Kulkarni, Akshay S.; Ramana, Sreenivasa Rao; Nuthakki, Vijay K.; Bhatt, Shipra; Jamwal, Ashiya; Nandawadekar, Laxman D.; Jotshi, Anshika; Kumar, Ajay; Nandi, Utpal; Bharate, Sandip B.; Reddy, D. Srinivasa (RSC Medicinal Chemistry, 2025)
Tacrine, an orally bioavailable cholinesterase inhibitor, was previously used to treat Alzheimer's disease but was withdrawn due to hepatotoxicity. The unique structural features of tacrine have once again captured the interest of medicinal chemists. However, the blood-brain barrier (BBB) permeability hampered the development of the majority of its new analogs. Herein, we employed a silicon switch approach for improving the BBB permeability of CNS drugs with tacrine as a tool compound. The replacement of C2 methylene of tacrine with dimethyl silicon yielded `sila-tacrine' that inhibits acetylcholinesterase as well as butyrylcholinesterase with IC50 values of 3.18 and 6.09 mu M, respectively. Sila-tacrine competitively inhibits acetylcholinesterase while it is a non-competitive inhibitor of butyrylcholinesterase. The molecular docking results corroborated with the in vitro cholinesterase inhibition activity of tacrine vs. sila-tacrine. Sila-tacrine demonstrated metabolic stability in HLM and MLM and exhibited superior plasma exposure in an oral pharmacokinetic study in Swiss albino mice. However, tissue distribution studies revealed lower-than-expected brain levels due to efflux pump-mediated transport. This study offers a proof-of-concept for the silicon switch approach in improving the BBB permeability of CNS-active compounds.

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

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

Structure-dynamics correlation and its link to fragility and dynamic heterogeneity - Sharma, Mohit; Sastry, Srikanth; Maitra Bhattacharyya, Sarika (Journal of Statistical Mechanics-Theory and Experiment, 2025)
Understanding the connection between structure, dynamics, and fragility, the rate at which the relaxation time grows with the decreasing temperature, is central to unravelling the glass transition. Fragility is often associated with dynamic heterogeneity, implying that if the structure influences the dynamics, more fragile systems should exhibit stronger structure-dynamics correlations. In this study, we test the generality of this assumption using the Lennard-Jones (LJ) and Weeks-Chandler-Andersen systems, where the fragility is tuned via the density, and a modified LJ (q, p) system, where the fragility is varied by changing the potential softness. We define a structural order parameter based on a mean-field caging potential and analyse the energy barriers at both the macroscopic and microscopic levels. While the macroscopic free energy barrier slope correlates with fragility, the microscopic free energy barrier does not show a consistent trend. Instead, it exhibits a strong correlation with a structure-dynamics correlation measure obtained from isoconfigurational ensemble simulations. Interestingly, the two systems showing the highest structure-dynamics correlation, LJ at rho = 1.1 and the (8, 5) model, are respectively the least and most fragile within their classes. These systems exhibit broad mobility distributions and large non-Gaussian parameters but low four-point susceptibilities, suggesting a decoupling between the spatial correlation length and mobility contrast. Both systems lie in the enthalpy-dominated regime and are close to the spinodal, pointing to mechanical instability as a source of heterogeneity. Our results reveal that the structure-dynamics correlation is more closely linked to the contrast in individual particle mobility than to the spatial extent of dynamic correlations that typically scale with fragility.
Keywords: dynamical heterogeneities; Glasses; glassy dynamics; slow relaxation; structural

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

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

Synergistic effect of acidic-basic features of copper-doped layered double hydroxides nanocatalysts in valorization of biomass-derived furfural to biofuels - Gode, Nilesh G.; Nagpure, Atul S.; Rewatkar, Suresh B.; Bhagat, Shailesh K.; Deshmukh, Ganpat D.; Saini, Ajay (ChemPlusChem, 2025)
Valorization of biomass-derived chemicals into high-quality compounds and biofuels is enormously fundamental to diminish dependence on fossil-based resources. Furfural is a bio-based valuable compound which can be proficiently upgraded to 4-(2-furyl)-3-buten-2-one (FAc) and 1,4-pentadiene-3-one, 1,5-di-2-furanyl (F 2 Ac) via aldol condensation of furfural with acetone. In the present work, efficient Cu-doped Mg-Al layered double hydroxides (LDH) nanocatalysts are fabricated by coprecipitation and are exploited for furfural conversion to obtained FAc and F 2 Ac. The structure-activity relationship is scrutinized by characterizing fresh and spent nanocatalysts via numerous techniques. The good correlation between the amount of weak acidic-weak basic catalytic sites and nanocatalysts performance is established. The superior performance of Cu-0.1 nanocatalyst (Cu-content = 1.85 wt%) in aldol condensation is attributed to the presence of optimum weak acidic sites (0.21 mmol g-1) and weak basic sites (0.36 mmol g-1), synergistic acidic-basic effect, nano-sized Cu(OH) 2 nanoparticles (1.6 nm), high BET surface area (181 m2 g-1), and mesoporous architecture of material. Cu-0.1 nanocatalyst delivered 98% FAc selectivity with 100% furfural conversion at 85 degrees C. Furthermore, at 100 degrees C, the nanocatalyst gives 55% F 2 Ac selectivity with 73% furfural conversion. The catalyst displays good recyclability (7 recycles) and stability. Plausible mechanistic pathway for transformation of furfural to FAc and F 2 Ac is proposed.
Keywords: Aldol condensation; biofuels; biomass valorization; nanocatalysis; synergistic effect

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

Synthesis and characterization of thermosetting adhesives from epoxidized Thevetia peruviana oil for sustainable bonding solutions - Kambikanam, Karthika Vayalachery; Bindu, Bhadra Purushothaman; Olosho, Adebayo Isaac; Nair, Kiran Sukumaran (RSC Sustainability, 2025)
<div class="abstract author" id="aep-abstract-id5" 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;"> The demand for bio-based epoxy thermoset alternatives within the adhesive industry has seen substantial growth in recent years. This increase is attributed to a heightened exploration of renewable materials, including biopolymers and monomers derived from renewable resources. However, despite these significant advancements, a considerable portion of the research primarily focuses on edible oils, which may inadvertently neglect critical implications for food security. So, this study explores the thermal, mechanical, and adhesive properties of epoxy thermosets derived from biobased epoxidized Thevetia peruviana oil (ETPO) cured with two diamines, 1,10-decane diamine (DDA) and m-xylene diamine (XDA), using imidazole (IM) as a catalytic initiator. The thermosets were evaluated for lap shear strength on stainless steel (SS) and aluminium (Al) substrates at varying imidazole concentrations (0–5%) and curing times (24–96 hours). The results show that DDA-cured thermosets demonstrate superior thermal stability and heat resistance, with T5% increasing from 149 °C to 256 °C and THRI from 139 °C to 162 °C as IM concentration rises. XDA-cured thermosets exhibit higher adhesive strength, peaking at 1.47 MPa on SS at 5% IM and 72 hours, but lower thermal stability, with T5% values decreasing from 157 °C to 68 °C. Imidazole's catalytic efficiency enhanced the crosslinking in both systems, with DDA providing better thermal stability and XDA delivering higher adhesive strength. These findings demonstrate the potential of ETPO-based thermosets as sustainable adhesives, offering excellent performance for industrial applications. <div class="abstract graphical" id="aep-abstract-id7" 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;"> The demand for bio-based epoxy thermoset alternatives within the adhesive industry has seen substantial growth in recent years.

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

Synthesis and crystal structure of [Sr(urea)(NO3)2]n - Bektursinova, Aysanem; Djumanazarova, Zulfiya; Uzakbergenova, Zamira; Ashurov, Jamshid; Khan, Akram A.; Kadirova, Shakhnoza; Torambetov, Batirbay (Acta crystallographica Section E, Crystallographic communications, 2025)
The crystal structure of poly[di-μ<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2-nitrato-μ<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2-urea-strontium(II)], [Sr(NO<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">3)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2(CH<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">4N<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2O)] <span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">n , was determined using single-crystal X-ray diffraction. Crystallizing in the ortho-rhom-bic space group <i style="box-sizing: inherit; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif; font-size: 16px;">Aba2, the asymmetric unit consists of an Sr<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; top: -0.5em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">II cation, two nitrate anions, and two half urea mol-ecules. The Sr<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; top: -0.5em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">II cation adopts a distorted deca-hedral geometry coordinated by ten oxygen atoms, with Sr-O bond lengths ranging from 2.573 (3) to 2.847 (5) Å. The nitrate anions act as bidentate ligands, displaying both terminal and bridging coordination modes. The structure features a robust coordination network supported by hydrogen bonding. These results provide insight into the coord-ination behaviour of Sr<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; top: -0.5em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">II with nitrate and urea ligands, contributing to the understanding of supra-molecular architectures in metal-organic frameworks (MOFs).

Synthesis and structural studies of ammonium exchanged synthetic analogue of disordered aluminosilicate natrolite - Gavhane, Manjusha J.; Jha, R. K.; Nam, Kyung-Wan; Bhange, Deu S. (Microporous and Mesoporous Materials, 2025)
The current article reports preparation and structural analysis of NH4+ exchanged form of synthetic natrolite zeolite (NH4-natrolite) with disordered structure wherein Si and Al occupies all the tetrahedral (T) sites in the zeolite framework. Structural data is used to gain insight into the structural parameters those influence thermal stability of its proposed H-form. NH4-natrolite is prepared by ion-exchange method from K-natrolite (which was also obtained by ion-exchange with Na-natrolite). Na-natrolite, K-natrolite and NH4-natrolite prepared in this study were tested for their structural, morphological and thermal analysis. Synchrotron X-ray diffraction data was utilized to estimate the crystal structures of hydrated forms of Na-natrolite, K-natrolite and NH4-exchanged natrolites. Thermal analysis of NH4-natrolite revealed that the dehydration is followed by removal of ammonia during calcination. The role of the size (radius) and nature (either divalent or monovalent) of the exchangeable cations present in the channels, the framework chemical content and extent of `T' atom ordering have been collectively discussed and correlated with the structural behaviour of calcined NH4-natrolite to explain its thermal stability in better way.
Keywords: Crystal structure of natrolite; Disordered framework; zeolite

Synthesis, biological screening, and molecular docking of hybrid pyrazole scaffolds for antitubercular and antimicrobial activity - Bavishi, Abhay; Vala, Hardev; Radadiya, Ashish; Swami, Sagar; Thakrar, Shailesh; Sarkar, Dhiman; Shah, Anamik (ChemistrySelect, 2025)
This study reports the synthesis, characterization, and docking analysis of 21 novel compounds, including asymmetric dihydropyridines (4a-4o) and chalcones (6a-6f), derived from coupling 1,3-(substituted)-diphenyl-1H-pyrazole-4-carbaldehyde with active methylene compounds and 3-acetyl-4-hydroxycoumarin, respectively. Structural confirmation was achieved through 1H and 13C NMR, IR, and mass spectrometry. Biological screening against mycobacterium tuberculosis H37Ra identified compounds 4b, 4d, 4f, 4g , 4i, 4k, 6e, and 6f as significant antitubercular agents. Antibacterial evaluation at 30 mu g/mL showed selective inhibition of gram-positive bacteria, with compound 6e active against Staphylococcus aureus and Bacillus subtilis, and 6f showing activity specifically against S. aureus. Docking studies indicated effective InhA binding (Delta G = -3.52 to -7.27 kcal/mol) and inhibition constants ranging from 2640 to 4.71 mu M. Key binding interactions with residues TYR156 and ILE192 were observed, enhancing affinity, particularly for compound 6e. The SAR analysis emphasized the enhanced antitubercular potency of 2-chloroacetyl and 2,4-dichlorobenzoyl substitutions in the dihydropyridine series, while in the chalcone series, specific substitutions, such as the 3-nitro substitution in 6e, enhance antitubercular and antimicrobial potency due to stronger hydrogen bonding and increased polar surface area, while the 4-fluoro substitution in 6f confers selective activity against S. aureus.
Keywords: 1; 4-dihydropyridine; 4-hydroxy coumarin; Biological activity; In silco studies; Pyrazole

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

Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-2-[(1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole - Kinshakova, Ekaterina; Torambetov, Batirbay; Bharty, Manoj K.; Atashov, Aziz; Rasulov, Abdusamat; Kadirova, Shakhnoza; Gonnade, Rajesh G. (Acta Crystallographica Section E Crystallographic Communications, 2025)
The title compound, C<span style="color-scheme: revert; forced-color-adjust: revert; mask: revert; math-depth: revert; position: revert; position-anchor: revert; text-size-adjust: revert; appearance: revert; color: rgb(27, 27, 27); font-family: Cambria, "Cambria Math", Charter, "Times New Roman", Times, stixgeneral, serif; font-feature-settings: revert; font-kerning: revert; font-language-override: revert; font-optical-sizing: revert; font-palette: revert; font-size: revert; font-size-adjust: revert; font-stretch: revert; font-synthesis: revert; font-variant-alternates: revert; font-variant-east-asian: revert; font-variant-emoji: revert; font-variant-numeric: revert; font-variant-position: revert; font-variation-settings: revert; position-area: revert; text-orientation: revert; text-rendering: revert; text-spacing-trim: revert; -webkit-font-smoothing: revert; -webkit-locale: revert; -webkit-text-orientation: revert; -webkit-writing-mode: revert; writing-mode: revert; zoom: revert; accent-color: revert; place-content: revert; place-items: revert; place-self: revert; alignment-baseline: revert; anchor-name: revert; anchor-scope: revert; animation-composition: revert; animation: revert; app-region: revert; aspect-ratio: revert; backdrop-filter: revert; backface-visibility: revert; background-attachment: revert; background-blend-mode: revert; background-clip: revert; background-image: revert; background-origin: revert; background-position: revert; background-repeat: revert; background-size: revert; baseline-shift: revert; baseline-source: revert; block-size: revert; border-block: revert; border: revert; border-radius: revert; border-collapse: revert; border-end-end-radius: revert; border-end-start-radius: revert; border-inline: revert; border-start-end-radius: revert; border-start-start-radius: revert; inset: revert; box-decoration-break: revert; box-shadow: revert; box-sizing: revert; break-after: revert; break-before: revert; break-inside: revert; buffered-rendering: revert; caption-side: revert; caret-animation: revert; caret-color: revert; caret-shape: revert; clear: revert; clip: revert; clip-path: revert; clip-rule: revert; color-interpolation: revert; color-interpolation-filters: revert; color-rendering: revert; columns: revert; column-fill: revert; gap: revert; column-rule: revert; column-span: revert; contain: revert; contain-intrinsic-block-size: revert; contain-intrinsic-size: revert; contain-intrinsic-inline-size: revert; container: revert; content: revert; content-visibility: revert; corner-shape: revert; corner-block-end-shape: revert; corner-block-start-shape: revert; counter-increment: revert; counter-reset: revert; counter-set: revert; cursor: revert; cx: revert; cy: revert; d: revert; display: revert; dominant-baseline: revert; dynamic-range-limit: revert; empty-cells: revert; field-sizing: revert; fill: revert; fill-opacity: revert; fill-rule: revert; filter: revert; flex: revert; flex-flow: revert; float: revert; flood-color: revert; flood-opacity: revert; grid: revert; grid-area: revert; height: revert; hyphenate-character: revert; hyphenate-limit-chars: revert; hyphens: revert; image-orientation: revert; image-rendering: revert; initial-letter: revert; inline-size: revert; inset-block: revert; inset-inline: revert; interactivity: revert; interest-delay: revert; interpolate-size: revert; isolation: revert; lighting-color: revert; line-break: revert; line-height: revert; list-style: revert; margin-block: revert; margin: revert; margin-inline: revert; marker: revert; mask-type: revert; math-shift: revert; math-style: revert; max-block-size: revert; max-height: revert; max-inline-size: revert; max-width: revert; min-block-size: revert; min-height: revert; min-inline-size: revert; min-width: revert; mix-blend-mode: revert; object-fit: revert; object-position: revert; object-view-box: revert; offset: revert; opacity: revert; order: revert; outline: revert; outline-offset: revert; overflow-anchor: revert; overflow-block: revert; overflow-clip-margin: revert; overflow-inline: revert; overflow-wrap: revert; overflow: revert; overlay: revert; overscroll-behavior-block: revert; overscroll-behavior-inline: revert; overscroll-behavior: revert; padding-block: revert; padding: revert; padding-inline: revert; page: revert; page-orientation: revert; paint-order: revert; perspective: revert; perspective-origin: revert; pointer-events: revert; position-try: revert; position-visibility: revert; print-color-adjust: revert; quotes: revert; r: revert; reading-flow: revert; reading-order: revert; resize: revert; rotate: revert; ruby-align: revert; ruby-position: revert; rx: revert; ry: revert; scale: revert; scroll-behavior: revert; scroll-initial-target: revert; scroll-margin-block: revert; scroll-margin: revert; scroll-margin-inline: revert; scroll-marker-group: revert; scroll-padding-block: revert; scroll-padding: revert; scroll-padding-inline: revert; scroll-snap-align: revert; scroll-snap-stop: revert; scroll-snap-type: revert; scroll-target-group: revert; scroll-timeline: revert; scrollbar-color: revert; scrollbar-gutter: revert; scrollbar-width: revert; shape-image-threshold: revert; shape-margin: revert; shape-outside: revert; shape-rendering: revert; size: revert; speak: revert; stop-color: revert; stop-opacity: revert; stroke: revert; stroke-dasharray: revert; stroke-dashoffset: revert; stroke-linecap: revert; stroke-linejoin: revert; stroke-miterlimit: revert; stroke-opacity: revert; stroke-width: revert; tab-size: revert; table-layout: revert; text-align-last: revert; text-anchor: revert; text-autospace: revert; text-box: revert; text-combine-upright: revert; text-decoration-line: revert; text-decoration-skip-ink: revert; text-emphasis: revert; text-emphasis-position: revert; text-justify: revert; text-overflow: revert; text-shadow: revert; text-underline-offset: revert; text-underline-position: revert; text-wrap-style: revert; timeline-scope: revert; touch-action: revert; transform: revert; transform-box: revert; transform-origin: revert; transform-style: revert; transition: revert; translate: revert; user-select: revert; vector-effect: revert; vertical-align: revert; view-timeline: revert; view-transition-class: revert; view-transition-group: revert; view-transition-name: revert; visibility: revert; border-spacing: revert; -webkit-box-align: revert; -webkit-box-decoration-break: revert; -webkit-box-direction: revert; -webkit-box-flex: revert; -webkit-box-ordinal-group: revert; -webkit-box-orient: revert; -webkit-box-pack: revert; -webkit-box-reflect: revert; -webkit-line-break: revert; -webkit-line-clamp: revert; -webkit-mask-box-image: revert; -webkit-rtl-ordering: revert; -webkit-ruby-position: revert; -webkit-tap-highlight-color: revert; -webkit-text-combine: revert; -webkit-text-decorations-in-effect: revert; -webkit-text-fill-color: revert; -webkit-text-security: revert; -webkit-text-stroke-color: revert; -webkit-user-drag: revert; width: revert; will-change: revert; word-break: revert; x: revert; y: revert; z-index: revert;">6H<span style="color-scheme: revert; forced-color-adjust: revert; mask: revert; math-depth: revert; position: revert; position-anchor: revert; text-size-adjust: revert; appearance: revert; color: rgb(27, 27, 27); font-family: Cambria, "Cambria Math", Charter, "Times New Roman", Times, stixgeneral, serif; font-feature-settings: revert; font-kerning: revert; font-language-override: revert; font-optical-sizing: revert; font-palette: revert; font-size: revert; font-size-adjust: revert; font-stretch: revert; font-synthesis: revert; font-variant-alternates: revert; font-variant-east-asian: revert; font-variant-emoji: revert; font-variant-numeric: revert; font-variant-position: revert; font-variation-settings: revert; position-area: revert; text-orientation: revert; text-rendering: revert; text-spacing-trim: revert; -webkit-font-smoothing: revert; -webkit-locale: revert; -webkit-text-orientation: revert; -webkit-writing-mode: revert; writing-mode: revert; zoom: revert; accent-color: revert; place-content: revert; place-items: revert; place-self: revert; alignment-baseline: revert; anchor-name: revert; anchor-scope: revert; animation-composition: revert; animation: revert; app-region: revert; aspect-ratio: revert; backdrop-filter: revert; backface-visibility: revert; background-attachment: revert; background-blend-mode: revert; background-clip: revert; background-image: revert; background-origin: revert; background-position: revert; background-repeat: revert; background-size: revert; baseline-shift: revert; baseline-source: revert; block-size: revert; border-block: revert; border: revert; border-radius: revert; border-collapse: revert; border-end-end-radius: revert; border-end-start-radius: revert; border-inline: revert; border-start-end-radius: revert; border-start-start-radius: revert; inset: revert; box-decoration-break: revert; box-shadow: revert; box-sizing: revert; break-after: revert; break-before: revert; break-inside: revert; buffered-rendering: revert; caption-side: revert; caret-animation: revert; caret-color: revert; caret-shape: revert; clear: revert; clip: revert; clip-path: revert; clip-rule: revert; color-interpolation: revert; color-interpolation-filters: revert; color-rendering: revert; columns: revert; column-fill: revert; gap: revert; column-rule: revert; column-span: revert; contain: revert; contain-intrinsic-block-size: revert; contain-intrinsic-size: revert; contain-intrinsic-inline-size: revert; container: revert; content: revert; content-visibility: revert; corner-shape: revert; corner-block-end-shape: revert; corner-block-start-shape: revert; counter-increment: revert; counter-reset: revert; counter-set: revert; cursor: revert; cx: revert; cy: revert; d: revert; display: revert; dominant-baseline: revert; dynamic-range-limit: revert; empty-cells: revert; field-sizing: revert; fill: revert; fill-opacity: revert; fill-rule: revert; filter: revert; flex: revert; flex-flow: revert; float: revert; flood-color: revert; flood-opacity: revert; grid: revert; grid-area: revert; height: revert; hyphenate-character: revert; hyphenate-limit-chars: revert; hyphens: revert; image-orientation: revert; image-rendering: revert; initial-letter: revert; inline-size: revert; inset-block: revert; inset-inline: revert; interactivity: revert; interest-delay: revert; interpolate-size: revert; isolation: revert; lighting-color: revert; line-break: revert; line-height: revert; list-style: revert; margin-block: revert; margin: revert; margin-inline: revert; marker: revert; mask-type: revert; math-shift: revert; math-style: revert; max-block-size: revert; max-height: revert; max-inline-size: revert; max-width: revert; min-block-size: revert; min-height: revert; min-inline-size: revert; min-width: revert; mix-blend-mode: revert; object-fit: revert; object-position: revert; object-view-box: revert; offset: revert; opacity: revert; order: revert; outline: revert; outline-offset: revert; overflow-anchor: revert; overflow-block: revert; overflow-clip-margin: revert; overflow-inline: revert; overflow-wrap: revert; overflow: revert; overlay: revert; overscroll-behavior-block: revert; overscroll-behavior-inline: revert; overscroll-behavior: revert; padding-block: revert; padding: revert; padding-inline: revert; page: revert; page-orientation: revert; paint-order: revert; perspective: revert; perspective-origin: revert; pointer-events: revert; position-try: revert; position-visibility: revert; print-color-adjust: revert; quotes: revert; r: revert; reading-flow: revert; reading-order: revert; resize: revert; rotate: revert; ruby-align: revert; ruby-position: revert; rx: revert; ry: revert; scale: revert; scroll-behavior: revert; scroll-initial-target: revert; scroll-margin-block: revert; scroll-margin: revert; scroll-margin-inline: revert; scroll-marker-group: revert; scroll-padding-block: revert; scroll-padding: revert; scroll-padding-inline: revert; scroll-snap-align: revert; scroll-snap-stop: revert; scroll-snap-type: revert; scroll-target-group: revert; scroll-timeline: revert; scrollbar-color: revert; scrollbar-gutter: revert; scrollbar-width: revert; shape-image-threshold: revert; shape-margin: revert; shape-outside: revert; shape-rendering: revert; size: revert; speak: revert; stop-color: revert; stop-opacity: revert; stroke: revert; stroke-dasharray: revert; stroke-dashoffset: revert; stroke-linecap: revert; stroke-linejoin: revert; stroke-miterlimit: revert; stroke-opacity: revert; stroke-width: revert; tab-size: revert; table-layout: revert; text-align-last: revert; text-anchor: revert; text-autospace: revert; text-box: revert; text-combine-upright: revert; text-decoration-line: revert; text-decoration-skip-ink: revert; text-emphasis: revert; text-emphasis-position: revert; text-justify: revert; text-overflow: revert; text-shadow: revert; text-underline-offset: revert; text-underline-position: revert; text-wrap-style: revert; timeline-scope: revert; touch-action: revert; transform: revert; transform-box: revert; transform-origin: revert; transform-style: revert; transition: revert; translate: revert; user-select: revert; vector-effect: revert; vertical-align: revert; view-timeline: revert; view-transition-class: revert; view-transition-group: revert; view-transition-name: revert; visibility: revert; border-spacing: revert; -webkit-box-align: revert; -webkit-box-decoration-break: revert; -webkit-box-direction: revert; -webkit-box-flex: revert; -webkit-box-ordinal-group: revert; -webkit-box-orient: revert; -webkit-box-pack: revert; -webkit-box-reflect: revert; -webkit-line-break: revert; -webkit-line-clamp: revert; -webkit-mask-box-image: revert; -webkit-rtl-ordering: revert; -webkit-ruby-position: revert; -webkit-tap-highlight-color: revert; -webkit-text-combine: revert; -webkit-text-decorations-in-effect: revert; -webkit-text-fill-color: revert; -webkit-text-security: revert; -webkit-text-stroke-color: revert; -webkit-user-drag: revert; width: revert; will-change: revert; word-break: revert; x: revert; y: revert; z-index: revert;">5N<span style="color-scheme: revert; forced-color-adjust: revert; mask: revert; math-depth: revert; position: revert; position-anchor: revert; text-size-adjust: revert; appearance: revert; color: rgb(27, 27, 27); font-family: Cambria, "Cambria Math", Charter, "Times New Roman", Times, stixgeneral, serif; font-feature-settings: revert; font-kerning: revert; font-language-override: revert; font-optical-sizing: revert; font-palette: revert; font-size: revert; font-size-adjust: revert; font-stretch: revert; font-synthesis: revert; font-variant-alternates: revert; font-variant-east-asian: revert; font-variant-emoji: revert; font-variant-numeric: revert; font-variant-position: revert; font-variation-settings: revert; position-area: revert; text-orientation: revert; text-rendering: revert; text-spacing-trim: revert; -webkit-font-smoothing: revert; -webkit-locale: revert; -webkit-text-orientation: revert; -webkit-writing-mode: revert; writing-mode: revert; zoom: revert; accent-color: revert; place-content: revert; place-items: revert; place-self: revert; alignment-baseline: revert; anchor-name: revert; anchor-scope: revert; animation-composition: revert; animation: revert; app-region: revert; aspect-ratio: revert; backdrop-filter: revert; backface-visibility: revert; background-attachment: revert; background-blend-mode: revert; background-clip: revert; background-image: revert; background-origin: revert; background-position: revert; background-repeat: revert; background-size: revert; baseline-shift: revert; baseline-source: revert; block-size: revert; border-block: revert; border: revert; border-radius: revert; border-collapse: revert; border-end-end-radius: revert; border-end-start-radius: revert; border-inline: revert; border-start-end-radius: revert; border-start-start-radius: revert; inset: revert; box-decoration-break: revert; box-shadow: revert; box-sizing: revert; break-after: revert; break-before: revert; break-inside: revert; buffered-rendering: revert; caption-side: revert; caret-animation: revert; caret-color: revert; caret-shape: revert; clear: revert; clip: revert; clip-path: revert; clip-rule: revert; color-interpolation: revert; color-interpolation-filters: revert; color-rendering: revert; columns: revert; column-fill: revert; gap: revert; column-rule: revert; column-span: revert; contain: revert; contain-intrinsic-block-size: revert; contain-intrinsic-size: revert; contain-intrinsic-inline-size: revert; container: revert; content: revert; content-visibility: revert; corner-shape: revert; corner-block-end-shape: revert; corner-block-start-shape: revert; counter-increment: revert; counter-reset: revert; counter-set: revert; cursor: revert; cx: revert; cy: revert; d: revert; display: revert; dominant-baseline: revert; dynamic-range-limit: revert; empty-cells: revert; field-sizing: revert; fill: revert; fill-opacity: revert; fill-rule: revert; filter: revert; flex: revert; flex-flow: revert; float: revert; flood-color: revert; flood-opacity: revert; grid: revert; grid-area: revert; height: revert; hyphenate-character: revert; hyphenate-limit-chars: revert; hyphens: revert; image-orientation: revert; image-rendering: revert; initial-letter: revert; inline-size: revert; inset-block: revert; inset-inline: revert; interactivity: revert; interest-delay: revert; interpolate-size: revert; isolation: revert; lighting-color: revert; line-break: revert; line-height: revert; list-style: revert; margin-block: revert; margin: revert; margin-inline: revert; marker: revert; mask-type: revert; math-shift: revert; math-style: revert; max-block-size: revert; max-height: revert; max-inline-size: revert; max-width: revert; min-block-size: revert; min-height: revert; min-inline-size: revert; min-width: revert; mix-blend-mode: revert; object-fit: revert; object-position: revert; object-view-box: revert; offset: revert; opacity: revert; order: revert; outline: revert; outline-offset: revert; overflow-anchor: revert; overflow-block: revert; overflow-clip-margin: revert; overflow-inline: revert; overflow-wrap: revert; overflow: revert; overlay: revert; overscroll-behavior-block: revert; overscroll-behavior-inline: revert; overscroll-behavior: revert; padding-block: revert; padding: revert; padding-inline: revert; page: revert; page-orientation: revert; paint-order: revert; perspective: revert; perspective-origin: revert; pointer-events: revert; position-try: revert; position-visibility: revert; print-color-adjust: revert; quotes: revert; r: revert; reading-flow: revert; reading-order: revert; resize: revert; rotate: revert; ruby-align: revert; ruby-position: revert; rx: revert; ry: revert; scale: revert; scroll-behavior: revert; scroll-initial-target: revert; scroll-margin-block: revert; scroll-margin: revert; scroll-margin-inline: revert; scroll-marker-group: revert; scroll-padding-block: revert; scroll-padding: revert; scroll-padding-inline: revert; scroll-snap-align: revert; scroll-snap-stop: revert; scroll-snap-type: revert; scroll-target-group: revert; scroll-timeline: revert; scrollbar-color: revert; scrollbar-gutter: revert; scrollbar-width: revert; shape-image-threshold: revert; shape-margin: revert; shape-outside: revert; shape-rendering: revert; size: revert; speak: revert; stop-color: revert; stop-opacity: revert; stroke: revert; stroke-dasharray: revert; stroke-dashoffset: revert; stroke-linecap: revert; stroke-linejoin: revert; stroke-miterlimit: revert; stroke-opacity: revert; stroke-width: revert; tab-size: revert; table-layout: revert; text-align-last: revert; text-anchor: revert; text-autospace: revert; text-box: revert; text-combine-upright: revert; text-decoration-line: revert; text-decoration-skip-ink: revert; text-emphasis: revert; text-emphasis-position: revert; text-justify: revert; text-overflow: revert; text-shadow: revert; text-underline-offset: revert; text-underline-position: revert; text-wrap-style: revert; timeline-scope: revert; touch-action: revert; transform: revert; transform-box: revert; transform-origin: revert; transform-style: revert; transition: revert; translate: revert; user-select: revert; vector-effect: revert; vertical-align: revert; view-timeline: revert; view-transition-class: revert; view-transition-group: revert; view-transition-name: revert; visibility: revert; border-spacing: revert; -webkit-box-align: revert; -webkit-box-decoration-break: revert; -webkit-box-direction: revert; -webkit-box-flex: revert; -webkit-box-ordinal-group: revert; -webkit-box-orient: revert; -webkit-box-pack: revert; -webkit-box-reflect: revert; -webkit-line-break: revert; -webkit-line-clamp: revert; -webkit-mask-box-image: revert; -webkit-rtl-ordering: revert; -webkit-ruby-position: revert; -webkit-tap-highlight-color: revert; -webkit-text-combine: revert; -webkit-text-decorations-in-effect: revert; -webkit-text-fill-color: revert; -webkit-text-security: revert; -webkit-text-stroke-color: revert; -webkit-user-drag: revert; width: revert; will-change: revert; word-break: revert; x: revert; y: revert; z-index: revert;">3S<span style="color-scheme: revert; forced-color-adjust: revert; mask: revert; math-depth: revert; position: revert; position-anchor: revert; text-size-adjust: revert; appearance: revert; color: rgb(27, 27, 27); font-family: Cambria, "Cambria Math", Charter, "Times New Roman", Times, stixgeneral, serif; font-feature-settings: revert; font-kerning: revert; font-language-override: revert; font-optical-sizing: revert; font-palette: revert; font-size: revert; font-size-adjust: revert; font-stretch: revert; font-synthesis: revert; font-variant-alternates: revert; font-variant-east-asian: revert; font-variant-emoji: revert; font-variant-numeric: revert; font-variant-position: revert; font-variation-settings: revert; position-area: revert; text-orientation: revert; text-rendering: revert; text-spacing-trim: revert; -webkit-font-smoothing: revert; -webkit-locale: revert; -webkit-text-orientation: revert; -webkit-writing-mode: revert; writing-mode: revert; zoom: revert; accent-color: revert; place-content: revert; place-items: revert; place-self: revert; alignment-baseline: revert; anchor-name: revert; anchor-scope: revert; animation-composition: revert; animation: revert; app-region: revert; aspect-ratio: revert; backdrop-filter: revert; backface-visibility: revert; background-attachment: revert; background-blend-mode: revert; background-clip: revert; background-image: revert; background-origin: revert; background-position: revert; background-repeat: revert; background-size: revert; baseline-shift: revert; baseline-source: revert; block-size: revert; border-block: revert; border: revert; border-radius: revert; border-collapse: revert; border-end-end-radius: revert; border-end-start-radius: revert; border-inline: revert; border-start-end-radius: revert; border-start-start-radius: revert; inset: revert; box-decoration-break: revert; box-shadow: revert; box-sizing: revert; break-after: revert; break-before: revert; break-inside: revert; buffered-rendering: revert; caption-side: revert; caret-animation: revert; caret-color: revert; caret-shape: revert; clear: revert; clip: revert; clip-path: revert; clip-rule: revert; color-interpolation: revert; color-interpolation-filters: revert; color-rendering: revert; columns: revert; column-fill: revert; gap: revert; column-rule: revert; column-span: revert; contain: revert; contain-intrinsic-block-size: revert; contain-intrinsic-size: revert; contain-intrinsic-inline-size: revert; container: revert; content: revert; content-visibility: revert; corner-shape: revert; corner-block-end-shape: revert; corner-block-start-shape: revert; counter-increment: revert; counter-reset: revert; counter-set: revert; cursor: revert; cx: revert; cy: revert; d: revert; display: revert; dominant-baseline: revert; dynamic-range-limit: revert; empty-cells: revert; field-sizing: revert; fill: revert; fill-opacity: revert; fill-rule: revert; filter: revert; flex: revert; flex-flow: revert; float: revert; flood-color: revert; flood-opacity: revert; grid: revert; grid-area: revert; height: revert; hyphenate-character: revert; hyphenate-limit-chars: revert; hyphens: revert; image-orientation: revert; image-rendering: revert; initial-letter: revert; inline-size: revert; inset-block: revert; inset-inline: revert; interactivity: revert; interest-delay: revert; interpolate-size: revert; isolation: revert; lighting-color: revert; line-break: revert; line-height: revert; list-style: revert; margin-block: revert; margin: revert; margin-inline: revert; marker: revert; mask-type: revert; math-shift: revert; math-style: revert; max-block-size: revert; max-height: revert; max-inline-size: revert; max-width: revert; min-block-size: revert; min-height: revert; min-inline-size: revert; min-width: revert; mix-blend-mode: revert; object-fit: revert; object-position: revert; object-view-box: revert; offset: revert; opacity: revert; order: revert; outline: revert; outline-offset: revert; overflow-anchor: revert; overflow-block: revert; overflow-clip-margin: revert; overflow-inline: revert; overflow-wrap: revert; overflow: revert; overlay: revert; overscroll-behavior-block: revert; overscroll-behavior-inline: revert; overscroll-behavior: revert; padding-block: revert; padding: revert; padding-inline: revert; page: revert; page-orientation: revert; paint-order: revert; perspective: revert; perspective-origin: revert; pointer-events: revert; position-try: revert; position-visibility: revert; print-color-adjust: revert; quotes: revert; r: revert; reading-flow: revert; reading-order: revert; resize: revert; rotate: revert; ruby-align: revert; ruby-position: revert; rx: revert; ry: revert; scale: revert; scroll-behavior: revert; scroll-initial-target: revert; scroll-margin-block: revert; scroll-margin: revert; scroll-margin-inline: revert; scroll-marker-group: revert; scroll-padding-block: revert; scroll-padding: revert; scroll-padding-inline: revert; scroll-snap-align: revert; scroll-snap-stop: revert; scroll-snap-type: revert; scroll-target-group: revert; scroll-timeline: revert; scrollbar-color: revert; scrollbar-gutter: revert; scrollbar-width: revert; shape-image-threshold: revert; shape-margin: revert; shape-outside: revert; shape-rendering: revert; size: revert; speak: revert; stop-color: revert; stop-opacity: revert; stroke: revert; stroke-dasharray: revert; stroke-dashoffset: revert; stroke-linecap: revert; stroke-linejoin: revert; stroke-miterlimit: revert; stroke-opacity: revert; stroke-width: revert; tab-size: revert; table-layout: revert; text-align-last: revert; text-anchor: revert; text-autospace: revert; text-box: revert; text-combine-upright: revert; text-decoration-line: revert; text-decoration-skip-ink: revert; text-emphasis: revert; text-emphasis-position: revert; text-justify: revert; text-overflow: revert; text-shadow: revert; text-underline-offset: revert; text-underline-position: revert; text-wrap-style: revert; timeline-scope: revert; touch-action: revert; transform: revert; transform-box: revert; transform-origin: revert; transform-style: revert; transition: revert; translate: revert; user-select: revert; vector-effect: revert; vertical-align: revert; view-timeline: revert; view-transition-class: revert; view-transition-group: revert; view-transition-name: revert; visibility: revert; border-spacing: revert; -webkit-box-align: revert; -webkit-box-decoration-break: revert; -webkit-box-direction: revert; -webkit-box-flex: revert; -webkit-box-ordinal-group: revert; -webkit-box-orient: revert; -webkit-box-pack: revert; -webkit-box-reflect: revert; -webkit-line-break: revert; -webkit-line-clamp: revert; -webkit-mask-box-image: revert; -webkit-rtl-ordering: revert; -webkit-ruby-position: revert; -webkit-tap-highlight-color: revert; -webkit-text-combine: revert; -webkit-text-decorations-in-effect: revert; -webkit-text-fill-color: revert; -webkit-text-security: revert; -webkit-text-stroke-color: revert; -webkit-user-drag: revert; width: revert; will-change: revert; word-break: revert; x: revert; y: revert; z-index: revert;">3, consists of two biologically relevant heterocyclic units, suggesting potential biological activity and possible use as a ligand in metal complexation. The compound crystallizes in the monoclinic space group P2<span style="color-scheme: revert; forced-color-adjust: revert; mask: revert; math-depth: revert; position: revert; position-anchor: revert; text-size-adjust: revert; appearance: revert; color: rgb(27, 27, 27); font-family: Cambria, "Cambria Math", Charter, "Times New Roman", Times, stixgeneral, serif; font-feature-settings: revert; font-kerning: revert; font-language-override: revert; font-optical-sizing: revert; font-palette: revert; font-size: revert; font-size-adjust: revert; font-stretch: revert; font-synthesis: revert; font-variant-alternates: revert; font-variant-east-asian: revert; font-variant-emoji: revert; font-variant-numeric: revert; font-variant-position: revert; font-variation-settings: revert; position-area: revert; text-orientation: revert; text-rendering: revert; text-spacing-trim: revert; -webkit-font-smoothing: revert; -webkit-locale: revert; -webkit-text-orientation: revert; -webkit-writing-mode: revert; writing-mode: revert; zoom: revert; accent-color: revert; place-content: revert; place-items: revert; place-self: revert; alignment-baseline: revert; anchor-name: revert; anchor-scope: revert; animation-composition: revert; animation: revert; app-region: revert; aspect-ratio: revert; backdrop-filter: revert; backface-visibility: revert; background-attachment: revert; background-blend-mode: revert; background-clip: revert; background-image: revert; background-origin: revert; background-position: revert; background-repeat: revert; background-size: revert; baseline-shift: revert; baseline-source: revert; block-size: revert; border-block: revert; border: revert; border-radius: revert; border-collapse: revert; border-end-end-radius: revert; border-end-start-radius: revert; border-inline: revert; border-start-end-radius: revert; border-start-start-radius: revert; inset: revert; box-decoration-break: revert; box-shadow: revert; box-sizing: revert; break-after: revert; break-before: revert; break-inside: revert; buffered-rendering: revert; caption-side: revert; caret-animation: revert; caret-color: revert; caret-shape: revert; clear: revert; clip: revert; clip-path: revert; clip-rule: revert; color-interpolation: revert; color-interpolation-filters: revert; color-rendering: revert; columns: revert; column-fill: revert; gap: revert; column-rule: revert; column-span: revert; contain: revert; contain-intrinsic-block-size: revert; contain-intrinsic-size: revert; contain-intrinsic-inline-size: revert; container: revert; content: revert; content-visibility: revert; corner-shape: revert; corner-block-end-shape: revert; corner-block-start-shape: revert; counter-increment: revert; counter-reset: revert; counter-set: revert; cursor: revert; cx: revert; cy: revert; d: revert; display: revert; dominant-baseline: revert; dynamic-range-limit: revert; empty-cells: revert; field-sizing: revert; fill: revert; fill-opacity: revert; fill-rule: revert; filter: revert; flex: revert; flex-flow: revert; float: revert; flood-color: revert; flood-opacity: revert; grid: revert; grid-area: revert; height: revert; hyphenate-character: revert; hyphenate-limit-chars: revert; hyphens: revert; image-orientation: revert; image-rendering: revert; initial-letter: revert; inline-size: revert; inset-block: revert; inset-inline: revert; interactivity: revert; interest-delay: revert; interpolate-size: revert; isolation: revert; lighting-color: revert; line-break: revert; line-height: revert; list-style: revert; margin-block: revert; margin: revert; margin-inline: revert; marker: revert; mask-type: revert; math-shift: revert; math-style: revert; max-block-size: revert; max-height: revert; max-inline-size: revert; max-width: revert; min-block-size: revert; min-height: revert; min-inline-size: revert; min-width: revert; mix-blend-mode: revert; object-fit: revert; object-position: revert; object-view-box: revert; offset: revert; opacity: revert; order: revert; outline: revert; outline-offset: revert; overflow-anchor: revert; overflow-block: revert; overflow-clip-margin: revert; overflow-inline: revert; overflow-wrap: revert; overflow: revert; overlay: revert; overscroll-behavior-block: revert; overscroll-behavior-inline: revert; overscroll-behavior: revert; padding-block: revert; padding: revert; padding-inline: revert; page: revert; page-orientation: revert; paint-order: revert; perspective: revert; perspective-origin: revert; pointer-events: revert; position-try: revert; position-visibility: revert; print-color-adjust: revert; quotes: revert; r: revert; reading-flow: revert; reading-order: revert; resize: revert; rotate: revert; ruby-align: revert; ruby-position: revert; rx: revert; ry: revert; scale: revert; scroll-behavior: revert; scroll-initial-target: revert; scroll-margin-block: revert; scroll-margin: revert; scroll-margin-inline: revert; scroll-marker-group: revert; scroll-padding-block: revert; scroll-padding: revert; scroll-padding-inline: revert; scroll-snap-align: revert; scroll-snap-stop: revert; scroll-snap-type: revert; scroll-target-group: revert; scroll-timeline: revert; scrollbar-color: revert; scrollbar-gutter: revert; scrollbar-width: revert; shape-image-threshold: revert; shape-margin: revert; shape-outside: revert; shape-rendering: revert; size: revert; speak: revert; stop-color: revert; stop-opacity: revert; stroke: revert; stroke-dasharray: revert; stroke-dashoffset: revert; stroke-linecap: revert; stroke-linejoin: revert; stroke-miterlimit: revert; stroke-opacity: revert; stroke-width: revert; tab-size: revert; table-layout: revert; text-align-last: revert; text-anchor: revert; text-autospace: revert; text-box: revert; text-combine-upright: revert; text-decoration-line: revert; text-decoration-skip-ink: revert; text-emphasis: revert; text-emphasis-position: revert; text-justify: revert; text-overflow: revert; text-shadow: revert; text-underline-offset: revert; text-underline-position: revert; text-wrap-style: revert; timeline-scope: revert; touch-action: revert; transform: revert; transform-box: revert; transform-origin: revert; transform-style: revert; transition: revert; translate: revert; user-select: revert; vector-effect: revert; vertical-align: revert; view-timeline: revert; view-transition-class: revert; view-transition-group: revert; view-transition-name: revert; visibility: revert; border-spacing: revert; -webkit-box-align: revert; -webkit-box-decoration-break: revert; -webkit-box-direction: revert; -webkit-box-flex: revert; -webkit-box-ordinal-group: revert; -webkit-box-orient: revert; -webkit-box-pack: revert; -webkit-box-reflect: revert; -webkit-line-break: revert; -webkit-line-clamp: revert; -webkit-mask-box-image: revert; -webkit-rtl-ordering: revert; -webkit-ruby-position: revert; -webkit-tap-highlight-color: revert; -webkit-text-combine: revert; -webkit-text-decorations-in-effect: revert; -webkit-text-fill-color: revert; -webkit-text-security: revert; -webkit-text-stroke-color: revert; -webkit-user-drag: revert; width: revert; will-change: revert; word-break: revert; x: revert; y: revert; z-index: revert;">1/c and features non-classical intermolecular C—H⋯N hydrogen bonds, along with π–π stacking interactions that contribute to the crystal cohesion. Hirshfeld surface analysis highlights significant intermolecular interactions including, among others, N⋯H/H⋯N, S⋯H/H⋯S, and S⋯C/C⋯S contacts.

Synthesis of benzannulated [5,6] oxa-fused/spiro-lactones via [4+2] cycloaddition with quinone methides: new insights into deconjugated butenolide reactivity - Kumar, Manish; Kale, Someshwar B.; Jawahar, Subramani; Barkade, Apurva D.; Das, Utpal (Journal of Organic Chemistry, 2025)
In this study, we unfold a Lewis-acid-catalyzed inverse electron demand hetero Diels-Alder (IEDHDA) [4 + 2] reaction, leveraging the unique beta-selective nucleophilicity of deconjugate lactone in conjunction with quinone methides for the synthesis of polycyclic fused and spiro acetals in a one-pot process. This cascade annulation reaction efficiently generates 3/4 chiral centers with high diastereoselectivity. The developed methodology proceeds under mild reaction conditions and exhibits a broad substrate scope for fused and spiro acetal formation.

Synthesis of diamido N-heterocyclic imines (DAC = NH) via staudinger or reductive N-N bond cleavage approach - Balayan, Kajal; Sharma, Himanshu; Vanka, Kumar; Gonnade, Rajesh G.; Sen, Sakya S. (Organometallics, 2025)
This report communicates the first examples of N-heterocyclic imines based on electrophilic diamido carbenes (DACs). While 2 is prepared by classical Staudinger synthesis, 4 is obtained via an unusual reductive N-N bond cleavage of an azine by HCl. The exocyclic C=N bond lengths in 2 and 4 are substantially shorter than those based on N-heterocyclic carbenes and cyclic (alkyl)(amino)carbene reflecting the electrophilic character of DACs.

Synthesis of isatins via oxone® /TBAI-mediated on-water oxidation of indoles - Khajuria, Pratiksha; Bag, Debojyoti; Sawant, Sanghapal D. (Synthesis-Stuttgart, 2025)
Isatins and their derivatives are important scaffolds in a wide range of pharmaceuticals, bioactive compounds, and functional materials. Herein we describe a new strategy for the synthesis of isatins from indoles via Oxone (R)/TBAI-mediated oxidative dearomatization of indoles in water. The strategy works well with a variety of N-protected indoles and azaindoles.
Keywords: dearomatization; indoles; isatins; Oxidation; Water

Tf2O-Induced C(sp2)-N(sp2) bond formation: one-pot synthesis of N-heteroarene quaternary salts in nonbenzenoid skeleton of tropolone alkaloids under mild reaction conditions - Lohote, Mahendra V.; Bhattacharya, Asish K. (Organic Letters, 2025)
Naturally occurring protoalkaloids, such as colchicine and colchicoside, have significant medical applications and are used globally to treat a variety of diseases. We report herein a C(sp2)-N(sp2) bond formation protocol via a Tf2O (triflic anhydride)-assisted one-pot aromatic nucleophilic substitution (SNAr) reaction on various naturally occurring biologically active compounds such as colchicine, 3-demethyl colchicine, and 2-methoxy tropone under mild reaction conditions. Synthesis of bench-stable heterotropone quaternary salts was achieved by the reaction of tropolone alkaloids with diverse non-nucleophilic N-heterocycles. The developed methodology demonstrates wide substrate scope with good to very good yield. Our devised approach paves the way for future drug design efforts involving bioactive natural products with tropolone skeletons.

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

Triple G-C-T base-coded self-assembling water-soluble nucleobase monomers with a broad scope for biomaterial and protein bioconjugation applications - Singh, Dharmendra; Gone, Nilu V.; Bandi, Kiran; Davis, Disiya; Nair, Kiran Sukumaran; Sanjayan, Gangadhar J. (Journal of Organic Chemistry, 2025)
We report self-assembling water-soluble nucleobase monomers with a broad scope for biomaterial and protein bioconjugation applications. These nucleobase monomers are adorned with nature-inspired triple G-C-T nucleobases featuring three recognition sites: DDA (G mimic), DAA (C mimic), and ADA (T mimic). Using readily accessible starting materials, these monomers can be synthesized in excellent yields, making them good choices for diverse applications. Their unique structural features, coupled with their water solubility, may offer exciting opportunities for the creation of new biomaterials.

Tunable, amine-functionalized porous silica catalyst for CO2 transformation into cyclic organic carbonates at atmospheric pressure - Gorai, Twinkle; Thanasekar, Chandragopal; Kumar, Pawan; Babu, Athira; Kurungot, Sreekumar; Vinod, C. P. (Chemistry-A European Journal, 2025)
A silica catalyst with characteristic features of broad pore size distribution, large pore width and tunable basic sites was synthesized by a one-step green co-condensation synthesis method analogous to SBA-15 synthesis. The surface chemical features of the above catalyst were explored by XPS, N-2 and CO2 adsorption and desorption experiments. The catalyst showed 90% conversion of styrene oxide (SO) with nearly complete selectivity toward styrene carbonate (SC) in 7 hours under a solvent-free condition at a temperature of 120 degrees C with the aid of co-catalyst tetrabutylammonium bromide (TBAB). Moreover, the catalyst demonstrates versatility with various epoxide substrates, providing valuable insights into the cycloaddition reaction under ambient pressure conditions involving carbon dioxide. The mechanistic details of the catalytic conversion were investigated by the in-situ DRIFT studies and reported here.
Keywords: CO2 fixation; cyclic organic carbonates; heterogeneous catalysis; in-situ FTIR

An ultrasound-assisted green synthesis of 1,3-diphenyl pyrazole-based spirooxindolo-1,2,4-oxadiazoles: their in vitro anti-tubercular activity and in silico molecular dynamics - Baddepuri, Sravanthi; Gamidi, Rama Krishna; Kumari, Jyothi; Sriram, Dharmarajan; Gangarapu, Kiran; Basavoju, Srinivas (Chemistryselect, 2025)
A simple base-mediated one-pot synthetic green methodology has been successfully employed for the synthesis of 1,3-diphenylpyrazole-based spirooxindolo-1,2,4-oxadiazole derivatives. The newly synthesized analogues were tested for their in vitro anti-tubercular activity (anti-TB) against Mycobacterium tuberculosis H37Rv strain, and the results were reported as minimum inhibitory concentration (MIC) values ranging from 3.125 to 25 mu g/mL. Especially, the five compounds 3a, 3f, 3k, 3q, and 3v exhibited good to moderate anti-TB activity with MIC of 3.125 mu g/mL when compared to the reference drug ethambutol (MIC: 1.56 mu g/mL). In silico Molecular docking and molecular dynamics simulations of the protein-ligand complex (3a, 3f, 3k, and 3v) against Mycobacterium tuberculosis DprE1 (PDB ID: 5OEQ) of M. tuberculosis H37Rv strain revealed that these four compounds could be promising anti-mycobacterial candidates, as evident from the binding results and stability of the docked-ligand complexes with considerable least binding energies. ADME parameters were also studied to assess the drug likeness, which clearly shows that the newly developed compounds might be useful for the future development of novel anti-tubercular drugs.
Keywords: 1; 2; 4-oxadiazoles; In silico molecular dynamic studies; In vitro anti-tubercular activity; ultrasonication

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.

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

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

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

Upgradation of biomass-derived furfural by nanostructured layered double hydroxides: Influence of stirring rate on structural features of materials - Bhagat, Shailesh K.; Nagpure, Atul S.; Lanjewar, Mamata R.; Gode, Nilesh G.; Deshmukh, Ganpat D.; Saini, Ajay (Inorganic Chemistry Communications, 2025)
The proficient conversion of biomass-derived compounds into the high-quality platform chemicals and bio-fuels is enormously imperative to decrease dependence on fossil feedstock. Furfural is a significant bio-based chemical which can be efficiently converted to valuable 4-(2-furyl)-3-buten-2-one (FAc) via aldol condensation. In this work, we have developed prominent layered double hydroxides (LDHs) catalysts for mild aldol condensation of furfural and acetone to acquired high performance with admirable FAc selectivity. Various nanostructured Mg-Al LDHs were synthesized through co-precipitation procedure under different stirring rate conditions. The structural, morphological and optical attributes of materials as well as recyclability aspect and structure-activity relationship was examined by characterizing the fresh and spent catalysts via numerous techniques (XRD, N2 sorption, DLS, CO2-TPD, NH3-TPD, FT-IR, UV-Visible spectroscopy, TGA, SEM, TEM, ICP-OES, 27Al NMR spectroscopy, XPS, Raman spectroscopy, etc). Several reaction parameters were also optimized. Among the catalysts tested, LDH-1200 catalyst exhibits outstanding performance by delivering 100% furfural conversion with 99% FAc selectivity. Moreover, catalyst illustrates excellent recyclability and stability. The mechanistic insight for aldol condensation was also investigated by monitoring the intermediates at different stages and intervals during the course of the reaction. This study confirms that stirring rate has significant influence on physico-chemical attributes of materials and the amount of weak basic sites plays imperative role in catalytic performance.
Keywords: Aldol condensation; Biomass-derived compounds; Flower-shaped nanocrystals; heterogeneous catalysis; Nanostructured mesoporous LDH

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

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

Waste polyethylene to long-chain unsaturated esters and alcohols via alkene cross-metathesis - Khopade, K. V.; Bodkhe, D. V.; Chikkali, S. H. (Journal of Macromolecular Science Part A-Pure and Applied Chemistry, 2025)
The conversion of waste polyethylene into valuable long-chain functional molecules offers a contemporary solution to the global plastic waste challenge. This study presents a two-step catalytic approach, comprising of polyethylene (PE) dehydrogenation followed by cross-metathesis with renewable resource-derived functional olefins, catalyzed by the Grubbs-II catalyst (G-II). A dehydrogenated polyethylene (DHP) was subjected to a tandem catalytic cross-alkene metathesis with functional olefins under mild conditions to achieve approximately 36% conversion of DHP into valuable long-chain building blocks with controlled product distribution. Comprehensive characterization of intermediates and products was performed using NMR, GC, GC-MS, GPC, and DSC. In the alkene cross-metathesis with methyl-10-undecenoate, the product distribution consisted of 23% lower alkenes (C8-C14), 40% unsaturated long-chain mono-esters (C12-C18), and 37% unsaturated di-esters. In the case of 10-undecen-1-ol, the distribution included 20% lower alkenes (C8-C11), 32% unsaturated long-chain (C12-C18) mono-alcohols, and 48% unsaturated di-alcohols. This strategy opens up new opportunities for converting waste polyethylene into high-value chemical intermediates, enabling resource recovery and delivering environmental benefits.
Keywords: depolymerization; functional olefins; Metathesis; Recycling; Value-added products

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

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

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

CO2, N2 and H2 adsorption in Zn2+-containing zeolites and metal-organic frameworks - Samal, Pragnya Paramita; Berger, Fabian; Krishnamurty, Sailaja; Sauer, Joachim (Physical Chemistry Chemical Physics, 2026)
We employ a chemically accurate (+/- 4 kJ mol-1) embedding approach to calculate enthalpies for CO2, N2, and H2 adsorption in the Zn2+-containing zeolites FAU and CHA, and for CO2 and H2 in the metal-organic frameworks (MOFs) Zn-MOF-74 and CALF-20. Using MP2 as the high-level method and PBE+D4 as the periodic low-level method (MP2:PBE+D4), we obtain CO2 adsorption enthalpies of -46, -34, and -36 kJ mol-1 for Zn-CHA, Zn-MOF-74, and CALF-20, respectively, all within chemical accuracy limits of the experimental values of -42, -30, and -39 kJ mol-1. For CO2 in Zn-FAU, where no experimental data exist, we provide an MP2:PBE+D4 prediction of -49 kJ mol-1. For N2, we predict MP2:PBE+D4 adsorption enthalpies of -41 and -39 kJ mol-1 in Zn-CHA and Zn-FAU, respectively. CO2 adsorption is stronger in the zeolites than in the studied MOFs. Across all systems, CO2 adsorption tends to be stronger than N2 adsorption and both are largely favoured over H2. We observe inconsistent accuracy of PBE+D4 for the two MOFs, despite their similar characteristics, underscoring the need for high-level approaches in predictive screening. Additionally, we conclude that Zn2+ cations with open coordination sites act as the primary binding sites and that these cations preferentially occupy 6-membered rings in zeolites.

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.

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

Insight Into the Influence of Salinity on Flow and Flocculation Behavior of Acrylamide-Based Cationic Polyelectrolyte - Ranganath, Suresha P.; Kurian, Rachna; Torris, Arun; Khairnar, Ajay; Ravindranathan, Sapna; Rajamohanan, P. R.; Badiger, Manohar V.; Wolf, Bernhard A. (Journal of Applied Polymer Science, 2026)
The viscometric behavior of aqueous solutions of acrylamide and acrylamidopropyl trimethylammonium chloride copolymers (AM-co-APTMAC) with varying cationic content under different salinity conditions was studied. Viscometric measurements were employed to determine intrinsic viscosity and quantify the influence of electrostatic interactions on chain conformation. Rheology experiments were performed to probe dynamic flow behavior under shear to obtain insights into polyelectrolyte viscoelastic properties under conditions mimicking industrial processes. Viscometric and rheology data analysis is augmented with insights from NMR relaxation and pulsed field gradient NMR diffusion experiments. Further, flocculation of kaolin suspensions was studied using aqueous solutions of AM-co-APTMAC copolymers with different charge fractions in the presence and absence of salt. The physicochemical insights on the behavior of AM-co-APTMAC polyelectrolytes in solution from this study could be relevant in practical applications, such as plants that use seawater or in cases where the ionic strength of suspensions is high due to salinity in the medium.
Keywords: copolymers; polyelectrolytes; structure property relationships; theory and modeling

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

Mechanistic insights in the role of trehalose transporter in metabolic homeostasis in response to dietary trehalose - Chaudhari, Bhagyashri Y.; Nichit, Vikram J.; Barvkar, Vitthal T.; Joshi, Rakesh S. (G3-Genes Genomes Genetics, 2026)
Trehalose is the major sugar in insect hemolymph and plays a diverse role. Its level is regulated by the dynamics of biosynthesis and distribution by sugar transporters. The metabolic balance between trehalose synthesis and uptake remains poorly understood, despite its critical role in homeostasis. Here, we examined the role of the putative gut-specific sugar transporter, HaST46, in regulating trehalose levels in Helicoverpa armigera, a model Lepidopteran pest. Analysis of publicly available transcriptomics, proteomics data, and qRT-PCR study suggests that HaST46 showed localization in the posterior midgut and its expression alters in response to dietary contents. The liquid chromatography-mass spectrometry (LC-MS) analysis of HaST46 overexpressing Sf9 cells indicated that trehalose transport is preferred over glucose. HaST46 expression was found to be modulated tissue-specific manner in response to dietary trehalose availability. Furthermore, trehalose synthesis genes were found to be downregulated in the case of a 50 mM trehalose diet. This suggests that a potential increase in exogenous trehalose uptake may attenuate its endogenous synthesis. HaST46 overexpression and silencing lead to altered trehalose levels in the insect, while also having impact on trehalose metabolizing enzymes. Overall, our findings reveal the role of gut predominant sugar transporter, HaST46, in metabolic fine-tuning between exogenous trehalose uptake and endogenous synthesis.
Keywords: gut; Helicoverpa armigera; Metabolism; sugar uptake; transporters; trehalose

Metal films from a single source and their application in nanoporous filtration synthesis, electromagnetic interference shielding, and electroadhesion - Veerasubash, Muthupandi; Birajdar, Sarika Hanamant; Kika, Sharmin Percy; Senthilkumaran, Marimuthu; Deshpande, Karan; Shevate, Rahul; Krishnamoorthy, Kothandam (ACS Omega, 2026)
Electroless metal depositions are carried out by a series of reduction steps involving multiple metal ions to obtain a film on synthetic and natural substrates. Herein, we report the use of metal ions from a single element to deposit metal films on various substrates. In a typical metal deposition procedure, Pd2+ ions are anchored on a polycarbonate membrane with vertically aligned pores of 0.6 mu m, which was reduced to its nanoparticles by sodium borohydride. The Pd nanoparticle-modified membrane was then immersed in a Pd plating bath. The Pd2+ ions are reduced by the reducing agent present in the plating bath. The reaction is catalyzed by the Pd nanoparticles. The Pd-modified membrane with vertically aligned Pd tubes were used to convert p-nitrophenol to p-aminophenol, which is an important molecule in the production of acetaminophen. While filtering the reactants through the Pd tubes, due to increased collision between the reactants and the catalyst Pd tubes, 100% conversion is achieved within 5 min. On the contrary, the conversion is only 10% if the membrane is placed in a vessel comprising the reactants. Due to the versatile nature of the metal deposition procedure, nickel was deposited on cotton substrates by a similar procedure. The nickel film-coated cotton cloth showed an impressive electromagnetic shielding interference efficiency of -60 dB while the uncoated cotton cloth did not shield electromagnetic radiation. To demonstrate the versatility of the approach, Pd-coated synthetic polymeric substrates are used to electroadhere gels and gel-like substances. Nickel-coated substrates are not suitable for electroadhesion; hence, a conjugated polymer was deposited on the substrate to electroadhere gel-like substances.

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

Morphological characteristics of antennal microstructure and its ecological significance in xanthopimpla pedator (hymenoptera: ichneumonidae: pimplinae): insights into cocoon-concealed host detection - Gathalkar, Ganesh B.; Sharma, V. Pooja; Barsagade, Deepak D. (Microscopy and Microanalysis, 2026)
Xanthopimpla pedator (Fabricius) (Hymenoptera: Ichneumonidae: Pimplinae) is a specialist solitary pupal endoparasitoid of the tropical Tasar silkworm, Antheraea mylitta (Drury) (Lepidoptera: Saturniidae), causing significant ecological and economic losses each year. Female oviposits into cocoon-concealed pupae of A. mylitta, where the developing larva consumes the host, ultimately killing it. During host searching, females rely on their antennae as the principal sensory organs to detect and evaluate host suitability, although sensory structures on the ovipositor may also contribute to oviposition decisions. Scanning electron microscopy (SEM) revealed nine distinct microstructure/sensilla types: trichodea, basiconica, chaetica, placodea, grooved peg sensilla, campaniformia, microtrichia, B & ouml;hm's bristles, and glandular pores, including their respective subtypes. Additional microstructures, such as apical pegs, cuticular pores, and cuticular folds, were also observed. Sensilla trichodea were most abundant, followed by placodea, chaetica, and basiconica. Apical pegs at the antennal apex in both sexes are hypothesized to function in vibrational sounding during antennal tapping. Minimal sexual dimorphism in antennal sensilla was observed, limited to antennal length and flagellomere counts. These antennal features, including chemosensory and mechanosensory sensilla, are likely essential for host detection, discrimination, and oviposition, providing insights that could inform the development of semiochemical-based pest management tactics.
Keywords: antennal sensilla; endoparasitoid; host detection; scanning electron microscopy; tasar silkworm; ultrastructure

One-pot tandem oxidative-wittig olefination of primary alcohols using spent battery material as a heterogeneous catalyst in green solvent GVL - Bankar, Shubham R.; Ghadge, Sambhaji S.; Jadhav, Vrushali H. (Catalysis Letters, 2026)
Extensive global utilization of dry cell batteries resulted in generation of huge amount of battery waste. Up-cycling of spent battery waste material as a heterogeneous catalyst is an emerging area of research. Cathode material from spent dry cell battery (Zinc-carbon) was isolated, acid leached and calcined to obtain BCM-2 which was used as a heterogeneous catalyst for one-pot tandem oxidative-Wittig olefination in & upsih;-valerolactone (GVL) a bio-based green solvent at a temperature of 50 degrees C. Reaction was found to proceed smoothly using an economical catalyst and environment friendly conditions to get olefins in good yield up-to 74%. The catalyst was found to be reusable for four cycles. The reaction was carried out two-steps in one pot using spent battery material as a catalyst in GVL as a solvent under mild reaction conditions and the applicability of catalyst was shown in 13 examples. The catalyst's effectiveness was also assessed in synthesis of (E)-3, 4 `, 5-trimethoxy-trans-stilbene, an intermediate for biologically active Resveratol.
Keywords: One-pot; Oxidation; Spent battery; Wittig olefination

Orthogonally Engineered Redox-Active Polyimide-Carbon Nanotube Hybrids for Long-Life Lithium-Ion Battery Cathode - Thanasekar, Chandragopal; Javaregowda, Bharathkumar H.; Veer, Sairam Dnyaneshwar; Devasia, George; Krishnamurty, Sailaja; Krishnamoorthy, Kothandam; Babu, Sukumaran Santhosh (Small, 2026)
The diverse structural tunability and engineered electronic properties of organic polymers have sparked significant interest in their use as cathode materials for lithium-ion storage. Recent advances suggest that organic cathodes can serve as promising alternatives to conventional metal oxide counterparts due to their elemental abundance, safety, and high theoretical capacity. However, developing cathode materials that simultaneously exhibit high specific capacity, long cycle life, and excellent rate performance remains a critical challenge. In this study, the synthesis and application of a redox-active polyimide based on orthogonally positioned, active site-rich mellitic trianhydride (MTA) and naphthalene diimide (NDI), integrated with multi-walled carbon nanotubes (MWCNTs), referred to as MTA-NDI@CNT are reported. The pristine MTA-NDI polymer demonstrates a specific capacity of 60 mAh g-1 at a current density of 200 mA g-1 and exhibits remarkable cycling stability over 20 000 cycles. Upon hybridisation with CNT (10 wt.%), the composite (MTA-NDI@CNT) delivers a nearly threefold enhancement in specific capacity, reaching 170 mAh g-1 at 500 mA g-1, along with stable cycling performance over 1300 cycles and 60.5% capacity retention.
Keywords: cathode; CNT; lithium-ion battery; orthogonality; Polyimide

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

Reaction kinetics for dehydrogenation of decahydroquinoline to quinoline for hydrogen generation - Bagwan, Farahanaz M.; Dadkar, Sarthak S.; Kinage, Anil K.; Vasireddy, Satyam Naidu (Chemical Engineering & Technology, 2026)
Catalytic dehydrogenation of decahydroquinoline (DHQ) to quinoline is a promising pathway for hydrogen release in liquid organic hydrogen carrier systems. In this work, solvent-free DHQ dehydrogenation over Pd/Al2O3 is systematically investigated to evaluate hydrogen release performance and reaction kinetics. High DHQ conversion (83.9%) and degree of dehydrogenation (82.7%) are achieved at optimal reaction conditions. A power-law kinetic model based on a simplified reaction mechanism is developed and simulated using a Markov Chain Monte Carlo (MCMC) approach for estimation of rate constants and validation of concentration profiles with experimental data. The apparent activation energies are determined to be 45.85 kJ/mol for DHQ to 5,6,7,8-tetrahydroquinoline (bz-THQ) and 185.43 kJ/mol for bz-THQ to quinoline formation, identifying latter as the rate-limiting step. This framework provides mechanistic insight and supports the potential of DHQ as an efficient hydrogen carrier.
Keywords: Decahydroquinoline (DHQ); degree of dehydrogenation; Dehydrogenation; rate-limiting step; Reaction kinetics; Weisz-Prater criterion

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

Structural characterisation, anticancer properties, and BSA binding of 2,6-dipyrazinylpyridines: Insights from experiment and theory - Enumula, Sreenivasulu; Shaikh, Javed; Shaikh, Amin; Sheikh, Kounsar N.; Tambe, Pranav; Lande, Dipali N.; Gejji, Shridhar P.; Shaligram, Parth; Gonnade, Rajesh; Bhadbhade, Mohan; Ahmed, Khursheed (Journal of Molecular Structure, 2026)
The phenyl-(2,6-di-2-pyrazinyl)pyridine derivatives (L1, L2) were synthesized using a one-pot Krohnke-type method, starting from 2-acetylpyrazine and substituted benzaldehydes. Their structures were characterized using a combination of spectroscopic (NMR, HRMS) and single-crystal X-ray diffraction techniques, complemented by density functional theory (DFT). Single-crystal X-ray diffraction reveals that L1 crystallizes in the C2/c space group (T = 296 K) with its supramolecular assembly being stabilized by C-H & ctdot;N and pi-pi stacking interactions, whereas L2 facilitates C-H & ctdot;N, N-H & ctdot;pi bifurcated, and pi-pi* interactions. The bio-interaction properties of L1 were studied using fluorescence spectroscopy with bovine serum albumin (BSA) as a model protein. Fluorescence studies demonstrated L1 induces static quenching of BSA, with a binding constant of 5.15 x 104 mol & sdot;dm-3. Synchronous and three-dimensional fluorescence spectra further demonstrated that L1 brings forth significant conformational changes in BSA. The compounds were evaluated for cytotoxicity against the HCT-116 human colorectal cancer cell line.
Keywords: 2; 6-dipyrazinylpyridines; Bovine serum albumin interaction; Cytotoxicity (HCT-116 cells); Density functional theory; Halogenated derivatives; Single-crystal X-ray diffraction

Synthesis of Core-Shell ETS-4@LSX zeolite composite to enhance CO2/N2 selectivity in flue gas separation - Birje, Amit R.; Shrotri, Aadesh R.; Nandanwar, Sachin U. (Microporous and Mesoporous Materials, 2026)
The selective removal of CO2 from the flue gas remains a quite challenging due to the weak selectivity of CO2/N2 in adsorbents. Therefore, it is necessary to design an effective sorbent to improve its selectivity. This work attempts to synthesis of novel core-shell ETS-4@LSX composite via a seed-assisted hydrothermal method. In this composite structure, a small pore titanosilcate ETS-4 as a core, while a large pore aluminosilicate LSX forms the outer shell. The effects of ETS-4 seed loading (1-5 wt.%) and crystallization time on the formation and structural integrity of the core-shell architecture was systematically investigated. The structural and physicochemical properties of samples were characterized by XRD, FE-SEM, HR-TEM, EDS, FT-IR, TGA, N2 adsorption-desorption, and pore size distribution. From XRD pattern and FE-SEM results confirmed that the composite synthesized with 2 wt% ETS-4 seed and 3 h crystallization time has pure phase of ETS-4@LSX structure. HR-TEM imaging revealed uniform growth of LSX over the ETS-4 surface, resulting in the formation of a continuous shell. The 2 wt% ETS4@LSX composite demonstrated an outstanding CO2/N2 equilibrium selectivity of 81.4 at 1 bar and 303 K with five and seven times higher than that of pure LSX and ETS-4, respectively. At 20 bar, the composite achieved a CO2 uptake of 5.25 mmol g- 1 and an N2 uptake of 0.50 mmol g- 1. Dynamic adsorption study exhibited the 2 wt% ETS-4@LSX has 3.52 mmol g- 1 CO2 sorption capacity and N2 uptake capacity of 0.26 mmol g- 1. The enhanced adsorption capacity and selectivity of ETS-4@LSX are attributed to its dual-pore structure, highlighting its potential as an effective adsorbent for CO2 capture from flue gas.
Keywords: Adsorption; Core-shell composite; Dual-pore structure; ETS-4; Flue gas; LSX

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

When facets meet impurities: Trace gas dominance over CO2 adsorption on ZnO - Bhati, Meema; Joshi, Kavita (Applied Surface Science, 2026)
The catalytic hydrogenation of CO2 to methanol using Cu-ZnO/Al2O3 (CZA) is a key route for sustainable chemical production, when coupled with CO2-rich industrial off-gases. However, trace secondary gases, though present only at ppm levels, can poison active sites and suppress catalytic performance. In this work, we employ periodic density functional theory (DFT) to investigate interactions of H2S, SO2, NO2, NO, CO and CH4 with ZnO surfaces:(10(-)10), (10(-)11), (11(-)20), (10(-)13), and (11(-)22), and compared their adsorption pattern with CO2, the principle component of methanol synthesis. H2S dissociates on all the surfaces, SO2, and NO2 are chemisorbed, CH4 remains physisorbed, and NO, CO, and CO2 exhibit facet-dependent adsorption. Electronic structure analysis reveal that chemisorption occurs when surface energy states near the Fermi level overlap with HOMO of adsorbate, enabling charge transfer, whereas physisorption lacks such overlap. The adsorption strength follows the order: H2S SO2 NO2 NO CO CO2 CH4, suggesting that sulfur and nitrogen containing species exhibit strong chemisorption and compete with CO2 for active sites, potentially impacting the efficiency of methanol synthesis. These insights provide an atomic scale understanding of impurity-surface interactions and highlight potential role of ZnO as an efficient feed stock purifier for CO2-rich gas streams.
Keywords: CZA catalyst; flue gases; Valorization of CO2; ZnO