Organocatalyzed [4+2] cycloaddition of α,β-unsaturated ketones and isatylidene malononitrile: accessing spiro[3-arylcyclohexanone]oxindole derivatives - Patil, Baliram R.; Nichinde, Chandrakant B.; Chaudhari, Suryakant S.; Krishna, Gamidi Rama; Kinage, Anil K. (RSC Advances, 2024)
Herein, we developed a series of compounds featuring spiro[3-arylcyclohexanone]oxindoles through Barbas [4 + 2] cycloaddition reactions between isatylidene malononitrile and alpha,beta-unsaturated ketones using l-proline as an organocatalyst. The reported methodology offers many advantages such as mild reaction conditions, diverse substrate scope with high yields, easy reaction setup, and use of easily synthesizable starting materials. An l-proline catalyzed-Barbas-[4 + 2]-cycloaddition reaction is reported for the synthesis of spiro[3-arylcyclohexanone]oxindole derivatives. The method can tolerate a diverse substrate scope with high yields.

Oxidative and selective C-C cleavage of glycerol to glycolaldehyde with atom-like Cu on Cu-TiO2: photocatalytic water reduction with concurrent glycerol oxidation in sunlight - Bajpai, Himanshu; Nivedhitha, Thazhath R.; Dais, Elsa; Kanungo, Subhashree S.; Gopinath, Chinnakonda S. (Journal of Catalysis, 2024)
Concurrent consumption of electrons and holes for the conversion of a biomass component to value added products represents a highly efficient and sustainable approach towards utilizing renewable energy, but difficult to achieve. The integration of hydrogen production with glycerol oxidation presents a novel and sustainable approach towards achieving a circular economy. In the current study, integration of atom-like Cu-clusters onto TiO2 substrate has been achieved using a facile photo-deposition technique (TC-PDO). Also, novel synthetic approaches have been employed to augment the surface coverage of Cu on TiO2 with atom-like clusters of Cu, either by borohydride treatment on TiO2 followed by Cu-deposition (TC-200) or oxygen-vacancy creation by UV illumination followed by Cu-deposition (TC-PDO). Increased dispersion and enhanced electronic integration of Cu with TiO2 lead to a corresponding increase in the efficiency of photocatalytic hydrogen evolution (13.8 mmol/h.g for TC-PDO at pH 9). Several atom-like Cu integrated with each TiO2 particle acts as photocatalytic reactor, and the same enhances electron-hole separation as well as activity. Sustainable aspect was also studied for TC-PDO up to 25 h at pH 9. Concurrently, glycerol oxidation displays the highest selectivity to C2 product (glycolaldehyde with 70 %) with a C-C cleavage. The investigation of this process holds significant potential for the extensive and simultaneous exploitation of electrons and holes in order to achieve water splitting and glycerol oxidation towards selective value-added products formation.
Keywords: C -C Cleavage; Glycerol; nanotechnology; Photo -deposition; solar energy conversion

PANI-grafted boron, nitrogen co-doped carbon fiber: An outstanding, high-performance supercapacitor electrode - Nayan, Rajiv; Sinha, Shubhra; Dixit, Vaibhav; Satnami, Manmohan L.; Ghosh, Kallol K.; Pervez, Shamsh; Deb, Manas Kanti; Shrivas, Kamlesh; Rai, Manish K.; Yenchalwar, Sandeep G.; Wasnik, Kundan; Jadkar, Sandesh R.; et al. (JOURNAL OF ENERGY STORAGE, 2024)
Keywords: Composite; polyaniline; Solid-state supercapacitor

Performance of Li exchange hierarchical X zeolite for CO2 adsorption and H2 separation - Shrotri, Aadesh R.; Birje, Amit R.; Niphadkar, Prashant S.; V. Bokade, Vijay; Mali, Nilesh A.; Nandanwar, Sachin U. (Journal of Industrial and Engineering Chemistry, 2024)
Li exchange hierarchical X zeolite (Li-H-X) was prepared by decationization of X zeolite by NH4Cl solution followed by Li exchange and subsequent calcination. NH4-X and Li-X were prepared to compare the results of LiH-X. XRD, FE-SEM, EDS, N2 adsorption-desorption, and micro-/mesoporous volume were performed. The higher mesoporosity was confirmed in Li-H-X due to the framework dealumination during decationization. Static and dynamic sorption capacity of sorbents was evaluated to identify the performance of sorbent. The CO2 and H2 equilibrium adsorption capacity of Li-H-X was found to be 9.6 mmol g-1 and 0.78 mmol g-1, respectively, at 298 K and 20 bar, which was 25 % (CO2) and 30 % (H2) higher than Li-X. Static experimental data were validated using the Langmuir, Freundlich, and Sips models. The CO2 & H2 dynamic sorption capacity of Li-H-X sorbent for binary gas (CO2/H2, 25/75 %) was 4.145 mmol g-1 and 0.258 mmol g-1 at 303 K and 10 bar. The higher sorption capacity of Li-H-X was obtained due to large micro-/mesoporous volume of sorbent, which may allow to access unoccupied sites at higher pressure. This result reveals that micro-/mesoporous structure of zeolite adsorbs significantly higher CO2 from binary gas stream, which can use to separate pure H2 from gas stream.
Keywords: Adsorption; Carbon dioxide; Hydrogen; Microporous-mesoporous; Separation

Poly(d,l-lactide-co-glycolide) surface-anchored biotin-loaded irinotecan nanoparticles for active targeting of colon cancer - Giram, Prabhanjan S.; Nimma, Ramakrishna; Bulbule, Anuradha; Yadav, Amit Singh; Gorain, Mahadeo; Radharani, Nalukurthi Naga Venkata; Kundu, Gopal C.; Garnaik, Baijayantimala (ACS Omega, 2024)
A poly-(d,l-lactide-co-glycolide) (PLGA) copolymer was synthesized using the ring-opening polymerization of d,l-lactide and glycolide monomers in the presence of zinc proline complex in bulk through the green route and was well characterized using attenuated total reflectance-Fourier transform infrared, H-1 and C-13 nuclear magnetic resonance, gel permeation chromatography, differential scanning calorimetry, X-ray diffraction, matrix-assisted laser desorption/ionization time-of-flight, etc. Furthermore, PLGA-conjugated biotin (PLGA-B) was synthesized using the synthesized PLGA and was employed to fabricate nanoparticles for irinotecan (Ir) delivery. These nanoparticles (PLGA-NP-Ir and PLGA-B-NP-Ir) were tested for physicochemical and biological characteristics. PLGA-B-NP-Ir exhibited a stronger cellular uptake and anticancer activity as compared to PLGA-NP-Ir in CT-26 cancer cells (log p < 0.05). The accumulation and retention of fluorescence-labeled nanoparticles were observed to be better in CT-26-inoculated solid tumors in Balb/c mice. The PLGA-B-NP-Ir-treated group inhibited tumor growth significantly more (log p < 0.001) than the untreated control, PLGA-NP-Ir, and Ir-treated groups. Furthermore, no body weight loss, hematological, and blood biochemical tests demonstrated the nanocarriers' nontoxic nature. This work presents the use of safe PLGA and the demonstration of a proof-of-concept of biotin surface attached PLGA nanoparticle-mediated active targeted Ir administration to combat colon cancer. To treat colon cancer, PLGA-B-NP-Ir performed better due to specific active tumor targeting and greater cellular uptake due to biotin.

Preparation and structural characterization of disordered Na-gallosilicate zeolite with natrolite framework and itsK+ and NH4+ exchanged analogues exchanged analogues - Gavhane, Manjusha J.; Jha, R. K.; Nam, Kyung-Wan; Bhange, Deu S. (JOURNAL OF POROUS MATERIALS, 2024)

Pressure swing adsorption of Li exchange hierarchical X zeolite for pure hydrogen from binary gas mixture - Shrotri, Aadesh R.; Birje, Amit R.; Nandanwar, Sachin U. (International Journal of Hydrogen Energy, 2024)
This study reports the separation of pure hydrogen (H2) employing pressure swing adsorption (PSA). The Li-X and Li-hierarchical X (Li-H-X) zeolite were prepared by an ion exchange process. The sorbents were evaluated through several experiments including, breakthrough, empty bed contact time (EBCT), single-bed, and two-bed PSA with different steps. The effect of pressure, purity, and recovery relationship was developed. The highpressure PSA study was performed at 4, 6, and 10 bar with varying feed flow rates to assess their efficacy in pure H2 separation using binary gas stream (H2/CO2, 75/25 vol.%). The breakthrough adsorption capacity of Li-H-X exhibited 3.4 mmol g-1 and 0.212 mmol g-1 of CO2 and H2, respectively. Li-H-X shows -8% higher CO2 sorption capacity than the Li-X sorbent at 1 bar and 300 K due to the large meso-microporous structure of the sorbent. The two-bed PSA purity and recovery were found higher than single-bed PSA. Using two-bed PSA, the Li-H-X achieved a 99.5% of purity, 92.9% of recovery, and 10.4 mL min-1 g-1 of productivity, which was -16% higher recovery and productivity than single-bed PSA at a flow rate of 1200 mL min-1 at 6 bar. With increasing the pressure and flow rate, the recovery of Li-H-X was enhanced up to 93.7% with 99.1%-99.9% H2 purity. The long-term PSA was run using Li-H-X sorbent for 7.5 h with 230 cycles with H2 purity between 98.5 and 99.5% at 6 bar. Interestingly, the adsorbent shows the scalability of PSA for efficient H2 separation for a binary mixture of H2/CO2.
Keywords: adsorbent; Binary gas mixture; Hydrogen purification; Li-H-X; Mesoporous zeolite; Pressure swing adsorption

Probing the energy landscape of the lipid interactions of the serotonin 1A receptor - Mohole, Madhura; Naglekar, Amit; Sengupta, Durba; Chattopadhyay, Amitabha (Biophysical Chemistry, 2024)
G protein-coupled receptors (GPCRs) are lipid-regulated transmembrane proteins that play a central role in cell signaling and pharmacology. Although the role of membrane lipids in GPCR function is well established, the underlying GPCR-lipid interactions have not been thermodynamically characterized due to the complexity of these interactions. In this work, we estimate the energetics and dynamics of lipid association from coarse-grain simulations of the serotonin1A receptor embedded in a complex membrane. We show that lipids bind to the receptor with varying energetics of 1-4 kT, and timescales of 1-10 mu s. The most favorable energetics and longest residence times are observed for cholesterol, glycosphingolipid GM1, phosphatidylethanolamine (PE) and phosphatidylserine (PS) lipids. Multi-exponential fitting of the contact probability suggests distinct dynamic regimes, corresponding to ps, ns and mu s timescales, that we correlate with the annular, intermediate and nonannular lipid sites. The timescales of lipid binding correspond to high barrier heights, despite their relatively weaker energetics. Our results highlight that GPCR-lipid interactions are driven by both thermodynamic interactions and the dynamical features of lipid binding.
Keywords: GPCR-lipid interactions; Lipid energetics; Lipid residence time; Molecular dynamics simulations; Serotonin 1 a receptor

Ready access to [5,6,5]-Trioxa-spiro and fused ketals via ag-catalyzed cascade annulation of 4-pentyn-1-ols and aldehydes - Vinodkumar, Ramavath; Nakate, Ashwini K.; Gamidi, Rama Krishna; Kontham, Ravindar (Organic Letters, 2024)
In this study, we unveil the versatility of 4-pentyn-1-ols as carbonyl surrogates for the unprecedented synthesis of diverse oxygen heterocycles, including [5,6,5]-bis-spiroketals (trioxadispiroketals) and [5,6,5]-furano-spiroketals related to bioactive natural products. These reactions commence with the pi-activation-induced intramolecular hydroalkoxylation of 4-pentyn-1-ols, yielding cyclic enol ethers, which undergo subsequent three-component annulation with aldehydes in a [2+2+1+1] fashion, resulting in the formation of [5,6,5]-bis-spiroketals. Notably, the distinctive steric features of alkynyl alcohols, particularly those with a secondary or tertiary alcohol functionality, dictate divergent reaction pathways, leading to the formation of [5,6,5]-furano-spiroketals.

Reconstituting the microstructural properties and ionic conductivity of copper - doped yttria-stabilized zirconia via mechanochemical synthesis for intermediate-temperature solid oxide fuel cell applications - Momin, Naeemakhtar; Manjanna, J.; Kobayashi, Satoru; Aruna, S. T.; Kumar, S. Senthil; Ahmad, Tokeer; Nayaka, G. P.; Mubeen, B.; Sabale, Sandip; Kangralkari, Mrunal V.; Keri, Rangappa S. (CERAMICS INTERNATIONAL, 2024)
Keywords: ELECTRICAL-PROPERTIES; OPTICAL-PROPERTIES; THERMAL-STABILITY; TRANSITION-METAL

Reduced graphene oxide/tungsten oxide (rGO/WO3): a versatile nanocomposite for enhanced detection of acetone - Patil, Abhijeet P.; Gaikwad, Mayur A.; Nadargi, Jyoti D.; Shaikh, Hamid; Alam, Mohammad Asif; Tamboli, Mohaseen S.; Kim, Jin Hyeok; Mulla, Imtiaz S.; Suryavanshi, Sharad S. (Journal of Materials Science-Materials In Electronics, 2024)
In this study, we report a straightforward method for synthesizing semi-cubical nanostructures of tungsten trioxide (WO3) loaded with reduced graphene oxide (rGO) via a hydrothermal approach. Furthermore, the systematic investigations were made towards the improved gas sensing capabilities of these nanostructures for acetone. The use of semi-cubical rGO/WO3 nanostructures demonstrate the provision of efficient gas diffusion routes via a meticulously arranged mesoporous framework. Hence, it leads to a significant improvement in the sensing response towards acetone. The analysis of the sensing capabilities demonstrates that the response of the sensor is influenced by variations in operating temperature and gas concentration. It is seen that the inclusion of rGO not only enhances the sensing response but also gives quick response and recovery, which are measured to be 12 and 33 s, respectively. The WO3 sensor loaded with 0.1 wt% rGO demonstrates a discerning reaction to acetone, exhibiting a high response of 93.60% than that of the unmodified WO3 sensor (76.30%). The gas sensing properties are explained through the role of rGO and the structural and morphological properties of the developed nanostructures.

Renewable synthesis of MoO3 nanosheets via low temperature phase transition for supercapacitor application - Sankar, K. N. Amba; Kesavan, Lokesh; Saha, Bikash; Jyolsnaraj, M. K.; Mohan, S.; Nandakumar, P.; Mohanta, Kallol; Kvarnstroem, Carita (SCIENTIFIC REPORTS, 2024)
Keywords: alpha-MoO3; h-MoO3; Mixed phases (h and alpha) of MoO3; Renewable green synthesis; Very low temperature phase transition

Review on microbial 1, 3-propanediol production: Emerging strategies, key hurdles and attainable solutions to re-establish its commercial interest - Nimbalkar, Pranhita R.; Dharne, Mahesh S. (Industrial Crops and Products, 2024)
1,3-propanediol (1,3-PDO) is a vital value-added bi-functional compound that has numerous uses in the industrial sector including the polymer, pharmaceutical, food, and cosmetics industries. 1,3-PDO biosynthesis from renewable resources through green methods has received considerable attention. However, technical difficulties such as low product titer, by-product accumulation, and incomplete substrate consumption impede its sustainable production at the industrial scale. Hence, understanding the overall 1,3-PDO process development with integrated knowledge of techno-economics would help to build more production facilities across the world. In this view, the biotechnological production of 1,3-PDO is systematically reviewed briefing the synthesis routes, microbial strains, metabolic pathways, and fermentation modes along with several purification strategies. The present review also summarizes key hurdles in 1,3-PDO production and discusses the attainable solutions to achieve higher product titer. Finally, the economic viability of 1,3-PDO biosynthesis is described based on the existing research.
Keywords: 3-Propanediol; Fermentation processes; Glycerol; Purification strategies; Techno-economical assessment

Robust spin liquidity in 2D metal-organic framework Cu3 (HHTP)2 with S=1/2 kagome lattice - Ninawe, Pranay; Jain, Anil; Sangole, Mayur; Anas, Mohd; Ugale, Ajay; Malik, Vivek K.; Yusuf, Seikh M.; Singh, Kirandeep; Ballav, Nirmalya (Chemistry- a european journal, 2024)
On one hand electron or hole doping of quantum spin liquid (QSL) may unlock high-temperature superconductivity and on the other hand it can disrupt the spin liquidity, giving rise to a magnetically ordered ground state. Recently, a 2D MOF, Cu-3(HHTP)(2) (HHTP - 2,3,6,7,10,11-hexahydroxytriphenylene), containing Cu(II) S = 1/2 frustrated spins in the Kagome lattice is emerging as a promising QSL candidate. Herein, we present an elegant in situ redox-chemistry strategy of anchoring Cu-3(HHTP)(2) crystallites onto diamagnetic reduced graphene oxide (rGO) sheets, resulting in the formation of electron-doped Cu-3(HHTP)(2)-rGO composite which exhibited a characteristic semiconducting behavior (5 K to 300 K) with high electrical conductivity of 70 S . m(-1) and a carrier density of similar to 1.1 x 10(18) cm(-3) at 300 K. Remarkably, no magnetic transition in the Cu-3(HHTP)(2)-rGO composite was observed down to 1.5 K endorsing the robust spin liquidity of the 2D MOF Cu-3(HHTP)(2). Specific heat capacity measurements led to the estimation of the residual entropy values of 28 % and 34 % of the theoretically expected value for the pristine Cu-3(HHTP)(2) and Cu-3(HHTP)(2)-rGO composite, establishing the presence of strong quantum fluctuations down to 1.5 K (two times smaller than the value of the exchange interaction J).
Keywords: 2D Metal-organic Framework; Electron doping; Reduced graphene oxide; Spin Liquid; Spin-frustration

State-dependent dynamics of extramembrane domains in the β2-adrenergic receptor - Nikte, Siddhanta V.; Joshi, Manali; Sengupta, Durba (Proteins- Structure Function and Bioinformatics, 2024)
G protein-coupled receptors (GPCRs) are membrane-bound signaling proteins that play an essential role in cellular signaling processes. Due to their intrinsic function of transmitting internal signals in response to external cues, these receptors are adapted to be highly dynamic in nature. The beta(2)-adrenergic receptor (beta 2AR) is a representative member of the family that has been extensively analyzed in terms of its structure and activation. Although the structure of the transmembrane domain has been characterized in the different functional states of the receptor, the conformational dynamics of the extramembrane domains, especially the intrinsically disordered regions are still emerging. In this study, we analyze the state-dependent dynamics of extramembrane domains of beta(2)AR using atomistic molecular dynamics simulations. We introduce a parameter, the residue excess dynamics that allows us to better quantify receptor dynamics. Using this measure, we show that the dynamics of the extramembrane domains are sensitive to the receptor state. Interestingly, the ligand-bound intermediate R' state shows the maximal dynamics compared to either the active R*G or inactive R states. Ligand binding appears to be correlated with high residue excess dynamics that are dampened upon G protein coupling. The intracellular loop-3 (ICL3) domain has a tendency to flip towards the membrane upon ligand binding, which could contribute to receptor ``priming.'' We highlight an important ICL1-helix-8 interplay that is broken in the ligand-bound state but is retained in the active state. Overall, our study highlights the importance of characterizing the functional dynamics of the GPCR loop domains.
Keywords: allosteric pathway; beta-2 adrenergic receptor; extramembrane domains; GPCR; loop dynamics; protein dynamics; protein network

Static and dynamic properties investigation of modified polyethersulfone membrane for direct methanol fuel cell applications - Shah, Mumtaj; Mesfer, Mohammed K. Al; Nagar, Harsha (JOURNAL OF POWER SOURCES, 2024)
Keywords: Cross-link membranes; Direct methanol fuel cell; Molecular modelling

Steroidal scaffold decorations in Solanum alkaloid biosynthesis - Lucier, Rosalind; Kamileen, Mohamed O.; Nakamura, Yoko; Serediuk, Sofiia; Barbole, Ranjit; Wurlitzer, Jens; Kunert, Maritta; Heinicke, Sarah; O'Connor, Sarah E.; Sonawane, Prashant D. (Molecular Plant, 2024)
Steroidal glycoalkaloids (SGAs) are specialized metabolites produced by hundreds of Solanum species, including important vegetable crops such as tomato, potato, and eggplant. Although it has been known that SGAs play important roles in defense in plants and ``anti-nutritional''effects (e.g., toxicity and bitterness) to humans, many of these molecules have documented anti-cancer, anti-microbial, antiinflammatory, anti-viral, and anti-pyretic activities. Among these, a-solasonine and a-solamargine isolated from black nightshade (Solanum nigrum) are reported to have potent anti-tumor, anti-proliferative, and anti-inflammatory activities. Notably, a-solasonine and a-solamargine, along with the core steroidal aglycone solasodine, are the most widespread SGAs produced among the Solanum plants. However, it is still unknown how plants synthesize these bioactive steroidal molecules. Through comparative metabolomictranscriptome-guided approach, biosynthetic logic, combinatorial expression in Nicotiana benthamiana, and functional recombinant enzyme assays, here we report the discovery of 12 enzymes from S. nigrum that converts the starting cholesterol precursor to solasodine aglycone, and the downstream a-solasonine, a-solamargine, and malonyl-solamargine SGA products. We further identified six enzymes from cultivated eggplant that catalyze the production of a-solasonine, a-solamargine, and malonyl-solamargine SGAs from solasodine aglycone via glycosylation and atypical malonylation decorations. Our work provides the gene tool box and platform for engineering the production of high-value, steroidal bioactive molecules in heterologous hosts using synthetic biology.
Keywords: a-solamargine; Biosynthetic pathway; malonyl-solamargine; Solanum; Specialized metabolites; steroidal glycoalkaloids

Sustainable bioprocess technology for producing food-flavour (+)-γ-decalactone from castor oil-derived ricinoleic acid using enzymatic activity of Candida parapsilosis: Scale-up optimization and purification using novel composite - Syed, Naziya; Singh, Suman; Chaturvedi, Shivani; Kumar, Prashant; Kumar, Deepak; Jain, Abhinav; Sharma, Praveen Kumar; Nannaware, Ashween Deepak; Chanotiya, Chandan Singh; Bhambure, Rahul; Kumar, Pankaj; Kalra, Alok; et al. (Journal of Biotechnology, 2024)
Ricinoleic acid (RA) from castor oil was employed in biotransformation of peach-flavoured gamma-decalactone (GDL), using a Candida parapsilosis strain (MTCC13027) which was isolated from waste of pineapple crown base. Using four variables-pH, cell density, amount of RA, and temperature-the biotransformation parameters were optimized using RSM and BBD. Under optimized conditions (pH 6, 10 % of microbial cells, 10 g/L RA at 28 degrees C), the conversion was maximum and resulted to 80 % (+)-GDL (4.4 g/L/120 h) yield in shake flask (500 mL). Furthermore, optimization was achieved by adjusting the aeration and agitation parameters in a 3 L bioreactor, which were then replicated in a 10 L bioreactor to accurately determine the amount of (+)-GDL. In bioreactor condition, 4.7 g/L (>85 %) of (+)-GDL is produced with 20 % and 40 % dissolved oxygen (1.0 vvm) at 150 rpm in 72 h and 66 h, respectively. Further, a new Al-Mg-Ca-Si composite column-chromatography method is developed to purify enantiospecific (+)-GDL (99.9 %). This (+)-GDL is 100 % nature-identical as validated through 14C-radio-carbon dating. Thorough chemical investigation of enantiospecific (+)-GDL is authenticated for its use as flavour. This bioflavour has been developed through a cost-effective biotechnological process in response to the demand from the food industry on commercial scale.
Keywords: (+)-gamma-Decalactone; Al-Mg-Ca-Si composite; Bioflavour; Candida parapsilosis; castor oil; Food-waste

Switchable molecular electrocatalysis - Dutt, Shifali; Kottaichamy, Alagar Raja; Dargily, Neethu Christudas; Mukhopadhyay, Sanchayita; Nayak, Bhojkumar; Devendrachari, Mruthyunjayachari Chattanhali; Vinod, Chatakudhath Prabakaran; Kotresh, Harish Makri Nimbegondi; Thotiyl, Musthafa Ottakam (CHEMICAL SCIENCE, 2024)
Keywords: CO2 reduction; COBALT PHTHALOCYANINE; NANOPOROUS GOLD; oxygen reduction

Synergistic effects of the substrate-ligand interaction in metal-organic complexes on the de-electronation kinetics of a vitamin C fuel cell - Parmar, Muskan; Mukhopadhyay, Sanchayita; Mondal, Ritwik; Nayak, Bhojkumar; Dargily, Neethu Christudas; Kotresh, Harish Makri Nimbegondi; Vinod, Chathakudath Prabhakaran; Ottakam Thotiyl, Musthafa (Dalton Transactions, 2024)
The rising demand for portable energy conversion devices has spurred the advancement of direct liquid fuel cells (DLFCs) employing fuels such as alcohol, ammonia, hydrazine, and vitamin C. In these devices, various precious metal platforms have been explored to increase the de-electronation kinetics and reduce catalyst poisoning, but with substantial cost implications. We demonstrate the crucial role of ligands in non-precious organometallic complexes in influencing the de-electronation kinetics of fuel molecules through a unique substrate-ligand synergistic interaction. This unique chemistry imparts electron deficiency at the catalytic metal center while simultaneously populating the ligand with an extensive proton charge assembly. This distinct substrate-ligand interaction enhances the DLFC performance by coulombically dragging the substrate with a distinct amplification in its de-electronation kinetics. By integrating this approach with a ferricyanide/ferrocyanide half-cell reaction, a precious metal-free vitamin C fuel cell is developed, which is capable of generating an open circuit voltage of similar to 950 mV, a peak power density of similar to 97 mW cm-2 at a peak current density of similar to 215 mA cm-2 with the performance metrics nearly 1.7 times higher than a precious metal based DLFC. This highlights the potential of the substrate-ligand synergy in the design of efficient molecular catalysts for energy conversion applications. A precious metal-free biomass fuel cell through substrate-ligand interactions.

Synthesis and antimicrobial evaluation of novel 2'-aryl-4-aryl-2,4'-Bisthiazole and 2'-aryl-4-Pyridyl-2,4'-bisthiazole derivatives as potential antibacterial agents - Nalawade, Jitendra; Shinde, Abhijit; Abhale, Yogita K.; Nandurkar, Yogesh; Bobade, Vivek D.; Sarkar, Dhiman; Mhaske, Pravin C. (Polycyclic Aromatic Compound, 2024)
In continuation of our research work to explore bisthiazole derivatives as potential antimicrobial agents, herein we reported the synthesis of a series of novel 2'-aryl-4-aryl-2,4'-bisthiazole (7a-t) and 2'-aryl-4-pyridyl-2,4'-bisthiazole (9a-l) by cyclocondensation of 2-aryl thiazole-4-carbothioamide 5a-d with 2-bromo-1-arylethanone (6a-e) and bromo-1-(pyridin-2/3/4-yl)ethanone (8a-c), respectively. These novel candidates were evaluated in vitro for their antibacterial potential against four pathogenic bacteria, Escherichia coli (NCIM 2576), Pseudomonas flurescence (NCIM 2059), Staphylococcus aureus (NCIM 2602), and Bacillus subtilis (NCIM 2162). The synthesized compounds were also screened for their in vitro antifungal activity against Candida albicans (NCIM 3100). Among them, compounds 7b, 9d, 9 g, 9i, and 9 l exhibited excellent antibacterial activity with MIC 2.1 to 12.3 mu g/mL against all tested strains. Most of the compounds reported moderate antifungal activity. The pyridine ring-substituted bisthiazole reported good to excellent antibacterial activity as compared to phenyl ring-substituted bisthiazole. The potential antibacterial activity suggested that bisthiazole derivatives could assist in the development of lead compounds to treat microbial infections.
Keywords: 24'-bisthiazole; antibacterial activity; Antifungal activity; cyclocondensation

Synthesis of Ti1-xWx solid solution MAX phases and derived MXenes for sodium-ion battery anodes - Ratzker, Barak; Favelukis, Bar; Baranov, Mark; Rathod, Yugal; Greenberg, Avia; Messer, Or; Goldstein, Dor A.; Upcher, Alexander; Ezersky, Vladimir; Maman, Nitzan; Biran, Ido; Natu, Varun; et al. (ADVANCED FUNCTIONAL MATERIALS, 2024)
Keywords: Behavior; CARBIDE MXENE; INTERCALATION MECHANISM; TI

Tailoring helical ends of π-extended [6]heterohelicenes to control optical, and electrochemical features - Kumar, Viksit; Dongre, Sangram D.; Venugopal, Geethu; Narayanan, Aswini; Babu, Sukumaran Santhosh (Chemical Communications, 2024)
The inherent helical chirality and improved pi-stacking capabilities endow helicenes with fascinating photophysical characteristics when decorated with lateral pi-extensions. Here, we report the synthesis and physicochemical characterization of expanded hetero[6]helicenes fused with thiadiazole and selenadiazole rings at the helical ends. Comparing these heterohelicenes revealed the impact of the heteroatom-embedded aromatic rings on the excited state and redox features. A small structural variation of the terminal rings from thiadiazole to selenadiazole caused a striking change in the heterohelical nanographenes. The inherent helical chirality and improved pi-stacking capabilities endow helicenes with fascinating photophysical characteristics when decorated with heteroatoms.

Temperature-programmed reduction method for stabilization of the inorganic framework of SAPO-37 materials: promising catalysts for MTBE production - Shabana, K. Khadheejath; Narendranath, Soumya B.; Nimisha, N. P.; Venkatesha, N. J.; Sheetal, G.; Sakthivel, A. (Chemical Communications, 2024)
A temperature-programmed reduction method was developed to stabilize SAPO-37 and molybdenum-(oxy)-carbide-loaded SAPO-37 (SAP-37MoCR). The inorganic framework (Faujasite type SAPO-37) was retained for the first time even after treatment at 550 degrees C and was confirmed through powder XRD and SEM analysis. SAP-37MoCR exhibits strong acidic sites and is a promising catalyst for MTBE synthesis. Furthermore, the catalyst is stable and recyclable. Temperature-programmed reduction (TPR) is a new method of stabilising inorganic framework materials, viz., SAPO-37-type zeolite. The template could be converted into intermediate carbide species with metal ions.

Thin, flat sheet, solvent-stable ABPBI-based membranes for organic solvent forward osmosis (OSFO) - Nitin, M. Thorat; Suresh, V. Valvi; Ashish, K. Lele; Ulhas, K. Kharul (Journal of Membrane Science, 2024)
The work demonstrates poly(2,5-benzimidazole), commonly known as ABPBI, based thin, solvent-stable, scalable flat sheet membranes for organic solvent forward osmosis (OSFO). The membranes treated at 60 and 350 degrees C were analyzed for OSFO using solvents of industrial significance (methanol, ethanol, acetonitrile, N,N-dime- thylformamide, and dimethyl sulphoxide). Although LiCl could be employed as a draw solute with methanol as a solvent, its insolubility in other organic solvents led to the use of a new, simple-to-synthesize acid-base salt, viz., triethylammonium benzoate (TB). A study on the effects of membrane treatment temperature on solvent flux, reverse salt flux (RSF), ability to use TB as draw solute with other solvents, long-duration analysis, and use of model organic compounds in the feed side led to an understanding of the applicability of present thin, scalable ABPBI membranes for OSFO. Although membranes treated at 350 degrees C possessed a lower methanol flux than those treated at 60 degrees C, the lowering in its RSF was highly attractive. TB, having a larger molecular size than LiCl, led to a slight reduction in methanol flux and a considerable reduction in RSF. With TB, extremely low RSF was observed with the chosen solvents. The long-duration study using MeOH and acetonitrile was investigated. A complete rejection of all model organic compounds of varying molecular weights and chemical functionality indicated the merits of the present thin, scalable ABPBI membranes for practical applications of OSFO.
Keywords: ABPBI; Free -standing thin membrane; Model organic compounds; OSFO; Triethylammonium benzoate

TiO2 spaghetti for sustainable future - Rathod, Yugal; Natu, Varun (Matter, 2024)
TiO2 is widely utilized in applications ranging from paints to solar cells. Recent advancements in synthesizing nano-TiO2 by Badr, Barsoum, et al. have enabled its production at low cost and large scale. These nanostructures, comprising 1D lepidocrocite nanofilaments, show promise in enhancing solar water splitting and several other applications.

Trapping an elusive Fe(IV)-superoxo intermediate inside a self-assembled nanocage in water at room temperature - Gera, Rahul; De, Puja; Singh, Kundan K.; Jannuzzi, Sergio A. V.; Mohanty, Aisworika; Velasco, Lucia; Kumar, Pankaj; Marco, J. F.; Nagarajan, Kalaivanan; Pecharroman, Carlos; Rodriguez-Pascual, P. M.; DeBBeer, Serena; et al. (JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2024)
Keywords: CATALYTIC EPOXIDATION; DIOXYGEN ACTIVATION; NONHEME IRON; X-RAY-ABSORPTION

Triazatruxene amine donor-based visible-light-responsive unsymmetrical squaraine dyes for dye-sensitized solar cells - Ingole, Kiran Balaso; Deshmukh, Shivdeep Suresh; Verma, Tushar Singh; Krishnamurty, Sailaja; Krishnamoorthy, Kothandam; Nithyanandhan, Jayaraj (ACS Applied Energy Materials, 2024)
Optimized charge-transfer dynamics at the dye-TiO2/electrolyte interface are required for an enhanced dye-sensitized solar cell (DSSC) device performance. Such an optimized interface enhances the charge-injection, dye-regeneration, and diminished charge-recombination processes, synergistically enhancing the device efficiency. In this study, octupolar-structured sensitizers are designed to improve the interaction between the dye and the redox electrolyte for increasing the dye-regeneration process upon photoexcitation. Accordingly, a set of unsymmetrical squaraine dyes with indoline and triazatruxene amine donor-based D-A-D dyes are designed (KV1-KV3), synthesized, and sensitized with a semiconducting metal oxide (TiO2) film. The sensitizer forms a monolayer on the TiO2 surface, leading to a dye-dye interaction, which broadens the absorption spectrum. The N atom of the triazatruxene amine donor was left unsubstituted in KV1, whereas a hexyl chain was installed in KV2 and KV3 and a branched alkyl chain was installed on the core N atoms in KV3 to control the self-assembly of dyes on the TiO2 surface. Self-assembly of alkyl groups wrapped in KV1-KV3 dyes on the TiO2 surface aids surface passivation and broadens the absorption profile, improving the light-harvesting capabilities. The DSSC devices based on KV2 exhibited a high power conversion efficiency of 7.85% (V-oc = 794 mV, J(sc) = 14.76 mA/cm(2), and FF = 67%), with an onset incident photon-to-current conversion efficiency response from 680 nm.
Keywords: aggregationof dyes; Dye-sensitized solar cells; metal-free organic dyes; self-assembly of dye; squaraine dyes; triazatruxene

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

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

Visible, far-red, and near-infrared active unsymmetrical squaraine dyes based on extended conjugation within the polymethine framework for dye-sensitized solar cells - Singh, Amrita; Singh, Ambarish Kumar; Dixit, Ruchi; Vanka, Kumar; Krishnamoorthy, Kothandam; Nithyanandhan, Jayaraj (ACS Applied Energy Materials, 2024)
Alkyl group wrapped visible, far-red, and NIR active unsymmetrical squaraine dyes with pi-extension in the polymethine framework-based AM4-AM7 have been designed, synthesized, and utilized as sensitizers for dye-sensitized solar cells. To extend the pi-conjugation within the polymethine framework, thiophene moieties have been incorporated between the donor and acceptor moieties. Absorption spectroscopic studies revealed that pi-extension with each -C & boxH;C- unit resulted similar to 100 nm of redshift in the charge transfer transition with the lambda(maximum) of 541, 643, 747, and 833 nm for AM4, AM5, AM6, and AM7 dyes, respectively, with the molar extinction coefficient of >10(5) M(-1)cm(-1). The pi-extended conjugation-based AM6 and AM7 dyes showed improved light-harvesting efficiency (LHE), where the AM7 dye showed an LHE of 386 nm at 60%. Electrochemical studies of AM dyes revealed that the HOMO energy level of the sensitizers has been modulated systematically. Further, pi-extension within the polymethine framework showed a dramatic effect on V-OC, J(SC), and device efficiency when move from visible active AM4 to far-red active to NIR active AM7 dyes. The DSSC efficiencies of 7.35, 5.18, 0.08, and 0.053% have been achieved with the I-/I-3(-) electrolyte (Z-50) for the AM4, AM5, AM6, and AM7 dyes, respectively. Further, AM4 dye has been cosensitized with AM5, AM6, and AM7 dyes, where AM4:AM5 (1:1) composition achieved the maximum efficiency of 8.12% with I-/I-3(-) electrolyte (Z-50) compared to the other cosensitization compositions.
Keywords: aggregation of dyes; DSSC device efficiency; light-harvesting efficiency; pi-extension; polymethine framework; squaraine dyes

What leads to direct epoxidation? an exhaustive DFT investigation of electrophilic oxygen mediated epoxidation of ethylene on Ag(100) - Nair, Aathira; Joshi, Kavita (Computational Materials Science, 2024)
Extensive research has contributed to a better understanding of the commercially important epoxidation reaction. Selectivity, a crucial aspect of this reaction, has received significant attention in both experimental and theoretical investigations. However, a consensus regarding the role of electrophilic oxygen in epoxidation is yet to be reached. The present study is a theoretical examination of the prerequisites necessary for direct epoxidation to occur on the Ag(100) surface, at varied monolayer concentrations. Additionally, the study investigates the characteristics of various oxygen species interacting with ethylene to promote the direct epoxidation pathway. Based on the effective charges and projected density of states (pDOS) analysis, three oxygen variants were identified on the Ag(100) surface: atomic oxygen, dissociatively adsorbed molecular oxygen, and O 3 . The investigation reveals that all oxygen species, despite their physical and electronic differences, are electrophilic and undergo direct epoxidation. This work provides insights into the complex nature of epoxidation reaction and discusses electronic factors influencing the selective oxidation route on different Ag-O complexes.
Keywords: Ag(100); DFT; Direct epoxidation; Electrophilic oxygen; Ethylene Oxide (EtO); OMC

AgOTf-catalyzed cascade annulation of 5-hexyn-1-ols and aldehydes: enabling the diastereoselective synthesis of [6,6,6]-trioxa-fused ketals and hexahydro-2H-chromenes - Vinodkumar, Ramavath; Nakate, Ashwini K.; Krishna, Gamidi Rama; Kontham, Ravindar (Chemical Communications, 2025)
We report the unprecedented diastereoselective synthesis of novel [6,6,6]-trioxa-fused ketals via AgOTf-catalyzed cascade annulation of 5-hexyn-1-ols (with primary or secondary hydroxyl groups) and aldehydes through a [2+2+1+1] pathway. In contrast, 5-hexyn-1-ols with tertiary hydroxyl groups yield hexahydro-2H-chromenes via a [3+1+1+1] pathway.

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

Conjugate addition/cyclization of propanal with isatylidene malononitriles: an efficient one-pot organocatalytic approach for the synthesis of 3′-methyl spiro[2H-pyran-3,4′-indoline] - Patil, Baliram R.; Nichinde, Chandrakant B.; Girase, Amardipsing S.; Chaudhari, Suryakant S.; Kinage, Anil K. (Organic & Biomolecular Chemistry, 2025)
The organocatalyzed one-pot Michael addition reaction of propanal to isatylidene malononitriles remains largely unexplored due to challenges in controlling the reaction and preventing side processes such as aldol condensation, self-aldolization, and 1,3-dipolar cycloaddition. In this study, we introduce a one-pot methodology for the synthesis of 3 `-alkyl spiro[2H-pyran-3,4 `-indoline] via an organocatalyzed Michael addition of simple propanal to isatylidene malononitrile derivatives, which are generated in situ from isatin derivatives and malononitrile. Subsequent reduction of the Michael adduct with NaBH4 leads to the target product with high efficiency under mild conditions. This strategy offers several advantages, including environmental sustainability, high to excellent yields, shorter reaction times, cost-effectiveness, and ease of implementation.

[DBUH][HSO4]-catalyzed solvent-free synthesis of 1,5-benzodiazepine derivatives: bioevaluation and in silico molecular docking study - Subhedar, Dnyaneshwar D.; Shaikh, Mubarak H.; Nagargoje, Amol A.; Sarkar, Dhiman; Khedkar, Vijay M.; Shingate, Bapurao B. (Current Organic Chemistry, 2025)
Here, we report the solvent-free one-pot multicomponent synthesis of 4-substituted-1,5-benzodiazepine derivatives from O-phenylenediamine, aromatic aldehydes, and dimedone using [DBUH][HSO4] as a catalyst in excellent yields. This process was carried out in search of a reusable, easily accessible, affordable, and efficient catalyst. 1,5-Benzodiazepines demonstrate a new family of good inhibitors with potent anti-mycobacterial properties. The most promising compounds in the present series are 4c, 4i, and 4l which showed excellent activity and inhibited the growth of both MTB H37Ra and M. bovis BCG strains with lower MICs. The most active compounds were further studied for their cytotoxicity against cell lines MCF-7, A549, HCT116, and THP-1 by MTT assays and the compounds were found to be non-toxic. The fact that none of these compounds work against either Gram-positive or Gram-negative bacteria suggests that they are only effective against MTB. The in silico docking of the molecules against mycobacterial enoyl reductase, InhA enzyme could provide well-clustered solutions and have given valuable insights into the thermodynamic elements governing the binding affinities. The findings of this investigation unmistakably point to the discovery of extremely specific and selective MTB inhibitors, which can now be investigated further in search of possible anti-tubercular drugs.
Keywords: 1; 5-benzodiazepine; Antitubercular activity; Molecular docking; multicomponent reactions; [DBUH][HSO4]

Design and synthesis of C-α-D-mannopyranoside linked mesoporous silica nanoparticles - Nechooli, Hemanth K.; Ramtenki, Vilas; Kumar, Chepuri V. Suneel; Prasad, V. B. L.; Ramana, V. Chepuri (Journal of Chemical Sciences, 2025)
Mannose functionalized mesoporous silica nanoparticles (MSNs) offer a promising approach for developing more targeted, effective, and safer cancer therapies. For many of the applications, immobilization of carbohydrates like mannose onto MSNs is a crucial aspect, and in most cases, mannose moieties are connected through O-glycosidic linkages that are susceptible to acidic/enzymatic hydrolysis. To generate a stable mannose-functionalized MSN, we designed a novel C(14)-alpha-mannosylated tetradeca-1-yne. The key steps involved in the synthesis of C-mannosylated alkyne are C1-alkynylation of tri-O-acetyl-D-glucal with 1-trimethylsilyl-tetradec-1-yne, followed by stereoselective dihydroxylation and the isomerization of the internal triple bond to a terminal position. This mannose ligand was then immobilized onto azidopropyl-functionalized SBA-15 through the Cu(I)-catalyzed azide-alkyne click (CuAAC) reaction. Various physical techniques such as low-angle powder XRD, N-2 adsorption isotherms (BET), Fourier transform infrared (FTIR), high-resolution transmission electron microscopy (HRTEM), field emission scanning electron microscopy (FE-SEM), and thermogravimetric analysis (TGA) have been employed to characterize this C-mannosyl SBA-15 silica matrix. We evaluated the binding ability of C-mannosyl SBA-15 nanoparticles by using fluorescein-labelled Con-A as a target protein.
Keywords: C-mannoside; Click reaction; mannose specific proteins; Mesoporous silica nanoparticles; Zipper reaction

Diamondoid all-carbon porous aromatic framework host for lithium-sulfur batteries - Kumar, Viksit; Javaregowda, Bharathkumar H.; Devasia, George; Narayanan, Aswini; Krishnamurty, Sailaja; Krishnamoorthy, Kothandam; Babu, Sukumaran Santhosh (Small, 2025)
Lithium-sulfur batteries (LSBs) hold incredible potential as next-generation energy storage systems. However, practical applications of LSBs are significantly hindered by several critical challenges. For the first time, scalable all-carbon porous 3D polymers (3DPs) that do not contain heteroatoms or functional groups and do not require post-functionalization are investigated as hosts in lithium-sulfur batteries, demonstrating enhanced cycling stability and overall battery performance. The pyrene-containing 3DP exhibits 75% capacity retention after 600 cycles at 1 C and 52% capacity retention after 1300 cycles at 0.2 C, better than phenyl comprising 3DP. Furthermore, even at higher sulfur loading (4.1 mg cm(-2)) with an electrolyte/sulfur ratio of 5 mu L mg(-1), pyrene 3DP displayed a high capacity of 600 mA h g(-1) and stable performance over 250 cycles with negligible capacity fade. The defined pore structure of 3DPs prevents the migration of polysulfides through physical confinement and the large pi -clouds of 3DPs interact with the negative charge-bearing polysulfides generated in charge-discharge cycles through anion-pi interaction. In this way, The design ensures that the host 3DPs interact with neutral sulfur and anionic polysulfides, resulting in an excellent performance.
Keywords: 3D polymers; Batteries; Li-Sulfur battery; porous materials; pyrene

Discovery and biological evaluation of nitrofuranyl-pyrazolopyrimidine hybrid conjugates as potent antimicrobial agents targeting Staphylococcus aureus and methicillin-resistant S. aureus - Saini, Sapna; Reddy, G. Lakshma; Gangwar, Anjali; Kour, Harpreet; Nadre, Gajanan G.; Pandian, Ramajayan; Pal, Sunny; Nandi, Utpal; Sharma, Rashmi; Sawant, Sanghapal D. (RSC Medicinal Chemistry, 2025)
Nitrofuran and pyrazolopyrimidine-based compounds possess a broad antimicrobial spectrum including Gram-positive and Gram-negative bacteria. In the present work, a series of conjugates of these scaffolds was synthesized and evaluated for antimicrobial activity against Staphylococcus aureus and methicillin-resistant S. aureus (MRSA). Many compounds showed MIC values of <= 2 mu g ml-1, with compound 35 demonstrating excellent activity (MICs: 0.7 and 0.15 mu g ml-1 against S. aureus and MRSA, respectively) and safety up to 50 mu g ml-1 in HepG2 cells. Compound 35 also exhibited no hemolytic activity, biofilm eradication, and effectiveness against efflux-pump-overexpressing strains (NorA, TetK, MsrA) without resistance development. It showed synergistic effects with vancomycin (S. aureus) and rifampicin (MRSA). Mechanistic studies revealed that compound 35 exhibits good membrane-targeting abilities, as evidenced by DAPI/PI staining and scanning electron microscopy (SEM). In an intracellular model, it reduced bacterial load efficiently in both S. aureus and MRSA strains. With a strong in vitro profile, compound 35 demonstrated favorable oral pharmacokinetics at 30 mg kg-1 and potent in vivo anti-MRSA activity, highlighting its potential against antibiotic-resistant infections.

Double anchoring squaraine dye with triazatruxene amine donor for dye-sensitized solar cells: sequential cosensitization for panchromatic light-harvesting - Ingole, Kiran Balaso; Siby, Jesna; Pandya, Rinu; Vanka, Kumar; Krishnamoorthy, Kothandam; Nithyanandhan, Jayaraj (Journal of Photochemistry and Photobiology A-Chemistry, 2025)
Dyes are firmly bound to a semiconducting TiO2 film using carboxylic acid anchoring groups for an efficient electron transfer from the excited state of dye to the conduction band (CB) of TiO2. Strong dye binding can be accomplished with multi-anchoring dye designs to improve photophysical characteristics, including high extinction coefficients, panchromatic absorption, post-sensitization modifications, and dark current suppression, besides enhancing the stability of the dye-TiO2 interface. Herein, a novel KV2D dye with double squaraine acceptor and double carboxylic acid anchoring groups is designed to achieve a high extinction coefficient (epsilon, 3.57 x 105M-1cm-1) and robust binding to the TiO2 film for an effective electron transfer. We systematically changed the amount of coadsorbent chenodeoxycholic acid (CDCA) to control the aggregation of dyes on the TiO2 surface that improves the power conversion efficiency (PCE, eta) for the devices based on the doubleanchoring KV2D. Out of these devices, KV2D: CDCA (1:10) based cell exhibited the best PCE of 5.26% with VOC of 754 mV, JSC of 10.41 mA/cm2, and ff of 67%. The sequential cosensitization studies were carried out with a far-red active dye to find the effect of the strong binding of the sensitizer to the TiO2 film. Interestingly, when di-anchoring, KV2D was sensitized first for 12 h and then sequentially cosensitized with far-red absorbing SQS4 for 5 h to achieve a PCE of 5.0% with VOC of 697 mV, JSC of 10.23 mA/cm2, and ff of 70% with panchromatic spectral response in IPCE upto 730 nm giving higher photocurrent generation.
Keywords: aggregation of dyes; Bulky donor unit; Double acceptor dye; Dye-sensitized solar cells; self-assembly of dye; squaraine dyes; triazatruxene

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

Effect of cyclization and alkyl group wrapping in visible-light-active unsymmetrical squaraine dyes for dye-sensitized solar cells - Jadhav, Avinash P.; Singh, Ambarish Kumar; Shivankar, Bhavana R.; Siby, Jesna; Krishnamurty, Sailaja; Krishnamoorthy, Kothandam; Nithyanandhan, Jayaraj (ACS Applied Energy Materials, 2025)
A series of alkyl group-appended indoline- and carboxylic acid-functionalized indolenine-based visible-light-active unsymmetrical squaraine dyes, SQA7-10, were designed, synthesized, and utilized for the dye-sensitized solar cells device fabrication. The number of alkyl group has been increased systematically on the indoline moiety to control the self-assembly of dyes on TiO2 and to passivate the photoanode that helps in improving the open-circuit voltage (V-OC) by avoiding the charge recombination process. SQA7-10 dyes showed an absorption between lambda(max) 536-540 nm, with molar extinction coefficients of 1.62-2.13 x 10(5) M-1 cm(-1) in CH3CN. Further, ultraviolet-visible (UV-vis) studies on TiO2 indicated the formation of H-aggregated dyes (505-510 nm), which can be controlled by appending the alkyl groups. The energy levels of the highest occupied molecular orbital (HOMO) of these dyes are well aligned with the Nernst potentials of I-/I(3)(-)electrolyte and [Cu(tmby)(2)](+/2+) electrolytes with sufficient overpotentials required for the dye regeneration process. DSSC devices made with these dyes showed systematic enhancements of open-circuit voltage (V-OC) and device efficiency with respect to alkyl group incorporation for SQA7-10 with I-/I-3(-) electrolytes. All of the SQA dyes exhibited the device V-OC of more than 805 mV, where the introduction of alkyl groups systematically enhanced the V-OC in the order of SQA7 (805 mV) < SQA8 (829 mV) < SQA9 (843 mV) < SQA10 (862 mV) without any addition of CDCA. Within the SQA dye series, SQA10 dye has achieved the highest DSSC device efficiency of 7.52% (J(sc) of 11.16 mA/cm(2), V-oc of 862 mV, and ff of 78%) with I-/I-3(-) electrolyte, whereas use of [Cu(tmby)(2)](+/2+) redox shuttle with SQA10 showed enhanced V-oc (1080 mV) and device efficiency (8.35%). The IPCE profile for the device fabricated with SQA dyes showed good response at 480 and 560 nm, which indicates the photocurrent generation from the aggregated structures.
Keywords: aggregation of dyes; charge recombination; Dye-sensitized solar cells; indoline and indolenine donors; visible-light-activeunsymmetrical squaraine dye

Efficient synthesis of 3,3′-Spirooxindole γ-Butyrolactone via Rongalite-mediated domino reductive aldol and spiro-lactonization reactions - Chaudhari, Suryakant S.; Nichinde, Chandrakant B.; Patil, Baliram R.; Girase, Amardipsing S.; Kinage, Anil K. (ChemistrySelect, 2025)
In this study, we develop a novel methodology involving rongalite-mediated domino reductive/aldol reaction, followed by spiro-lactonization of 2-oxoindolin-3-ylidene acetates/malonates in presence of base to synthesis of 3,3 `-spirooxindole gamma-butyrolactone. The detail study, such as effect of solvent, effect of different base and substrate has been carried out. Scale up of this methodology is also done. Sodium hydroxymethanesulfinate dihydrate (rongalite) concurrently has a dual role in this context; it acts as a reducing agent as well as C1 synthon. This approach offers several advantages, such as being metal- and catalyst-free, involving a simple reaction protocol, having a wide substrate scope, using water as a green solvent, and providing good to excellent yields of the products under mild reaction conditions.
Keywords: (+/-) Coixspirolactam A & [3; 3 `-spirooxindole gamma-butyrolactone]; Domino reductive/aldol/spiro-lactonization; Good step economy; Rongalite as reductant & C1 synthon; Water as a green solvent

Engineered silk matrix as a substitute for acellular dermal matrix in breast reconstruction surgery - Deshpande, Rucha; Shukla, Swati; Kale, Amod; Sayyad, Raeesa; Kewale, Bhawana; Deshmukh, Narendra; Nisal, Anuya; Venugopalan, Premnath (International Journal of Biological Macromolecules, 2025)
Implant-based breast reconstruction is a common standard of care for breast cancer patients following mastectomy. To support implant weight and placement, surgeons utilize autologous tissues, acellular dermal matrices (ADMs), or synthetic meshes. While ADMs provide structural support, they present significant risks, including infection transmission and seroma. Conversely, synthetic meshes exhibit poor cellular adhesion, leading to inadequate tissue integration. To address these challenges, there is a need for a matrix that enhances tissue integration while minimizing infection risks and other complications. Silk fibroin (SF), a natural biopolymer, possesses excellent biocompatibility and mechanical properties. This study introduces a novel engineered silk matrix (ESM) as an advanced solution for soft tissue regeneration, specifically in breast reconstruction surgery. The present study establishes the safety of ESM and evaluates its potential a tissue regeneration matrix through extensive in-vitro and in-vivo analyses. In-vitro assays demonstrated superior cellular adhesion, proliferation of human mammary fibroblast cells (HMFCs), collagen deposition and angiogenesis in ESM compared to collagen matrices and ADMs. Safety assessments, conducted in accordance with ISO 10993 guidelines, confirmed noncytotoxic nature of ESM. Furthermore, subcutaneous implantation revealed no systemic toxicity or adverse tissue reactions. In-vivo studies utilizing a Yorkshire pig model of simulated breast reconstruction surgery, demonstrated superior performance of ESM over collagen matrices in tissue regeneration. The findings showed enhanced fibroblast density, increased collagen deposition, and improved vascularization. These results suggest that ESM is a safer and more effective alternative to ADMs in breast reconstruction, with the potential to revolutionize post-mastectomy care for breast cancer patients.
Keywords: Biocompatibility; Breast reconstruction; ISO 10993; Polymer; Safety; Silk protein; tissue regeneration

Enhanced Production and Techno-Economic Analysis of Sustainable Biofuel Production via Continuous Hydrogenation of Furfural Using the Cu-ZnO-Al2O3 Catalyst - Saha, Biswajit; Racha, Arundhathi; Chaudhary, Puneet Kumar; Singh, Brijesh Kumar; Samanta, Chanchal; Newalkar, Bharat L. (ACS Sustainable Chemistry & Engineering, 2025)
2-Methylfuran is a perfect green solution on the pathway of finding alternative fuels. We report here for the first time the continuous production of 2-methylfuran (2-MF), a sustainable biofuel from biomass-derived furfural (FFA), over an industrial Cu-ZnO-Al2O3 (CZA) catalyst. The modified coprecipitation method provides a uniformly dispersed crystalline structure to the synthesized catalysts, along with intended copper (Cu) loading achievement. Different Cu loadings affect the catalytic behavior and activity. Hence, CZA catalysts with two Cu loadings of 9.8 and 4.7% were studied in detail, denoted as C1 and C2, respectively. The catalysts were characterized via XRD, N-2 adsorption, H-2-TPR, NH3-TPD, XPS, ICP-MS, and TEM. Remarkably, the prepared catalysts demonstrate balanced acid sites with mesopores, a high surface area and pore volume, and better controlled nanoparticle size promoting catalytic activity. TEM and H-2-TPR studies reveal a better Cu dispersion. Existence of Cu2+ and Cu (+) even after reduction by XPS study proves the efficiency of the synthesized catalysts. Furthermore, TGA indicates the stability of CZA catalysts. To understand catalytic activity and selectivity, the investigation was carried out in a packed-bed fixed-bed stainless steel reactor. Better physiochemical properties result in high FFA conversion of 33.8% and selectivity of 99.6% for 2-MF. No side products were formed during reaction otherwise improbable via the continuous method. Compared with available literature, the CZA catalyst was found to exhibit superior catalytic performance. The reaction kinetics of furfural hydrogenation to 2-methylfuran was investigated, and it was found that the reaction order is high, and the activation energy was 61.2 kJ/mol. The rate constant k clearly obeyed the Arrhenius law from 180 to 220 degrees C. In addition, evaluation of reaction kinetics also indicated the absence of ring hydrogenation and decarbonylation products, which is difficult to achieve. Finally, the process shows significant economic viability, which resulted in the minimum levelized production cost for 2-methylfuran of 173,068.16 \$/ton with 78.32% overall energy efficiency.
Keywords: 2-methylfuran (2-MF); continuous production; Cu-ZnO-Al2O3; economic viability; furfural; green synthesis

Evaluating the preferential adsorption of N2 from a binary mixture of N2/O2 on extra-framework cations of zeolites: a computational and experimental study - Devasia, George; Nandanwar, Sachin U.; Krishnamurty, Sailaja (Physical Chemistry Chemical Physics, 2025)
Separation of N2 from a N2/O2 gas mixture is critical for various industrial/medical applications. Temperature/pressure swing adsorption is the top-notch industrial technology used for this separation, where zeolites are the materials used for adsorption. Zeolite X/Y with Li+ as an extra-framework cation is the best-known sorbent for N2 gas molecules. However, the present net zero emission scenario has made lithium a critical element, making it imperative to implement its alternative in various other technologies. In this context, the present work is a computational evaluation to identify a cation that can replace Li+ for preferential adsorption of N2 over O2. The DFT study, based on parameters such as selective adsorption energies of N2 over O2 and IR stretching frequencies of the adsorbed N2 and O2 molecules, identifies Mg2+, Ca2+, Sr2+, Co2+ and Zn2+ as potential cations. These cations have preferential adsorption for N2 over O2 by 10 kJ mol-1 or more. However, BOMD simulations reveal that only Mg2+, Ca2+, Co2+ and Zn2+ keep the N2 molecule bound at 300 K and the O2 molecule gets desorbed from these frameworks. The desorption temperature of N2 on Ca2+ and Zn2+ is 350 K and on Mg2+ is 400 K. These observations are corroborated by electronic charges on cations and molecular orbitals. Significantly, Ca2+ is identified to adsorb up to 2 N2 molecules, making it an ideal candidate for N2/O2 separation in place of Li+. To validate this, we have carried out an experimental study that showed a good N2 adsorption capacity of 2.1 mmol g-1 for Ca2+.

Far-red active squaraine dye-sensitized photoanode for dye-sensitized solar cells with a copper (II/I) electrolyte - Nawghare, Indrajeet S.; Deshmukh, Shivdeep Suresh; Joshi, Krati; Krishnamurty, Sailaja; Krishnamoorthy, Kothandam; Nithyanandhan, Jayaraj (Journal of Photochemistry and Photobiology A-Chemistry, 2025)
In dye-sensitized solar cells (DSSC), controlling the dye-aggregation on TiO2 and charge recombination between electrons present in TiO2 and electrolyte can be achieved by wrapping the long alkyl groups around the dye structure and further introducing bulky donor on the dye is a potential approach to enhance both the open-circuit potential and short-circuit current parameters. Additionally, bulky donor containing dye structures modulates the photophysical and electrochemical properties of the sensitizer which helps reducing the over potentials required for the dye regeneration process by utilizing a multidentate ligand containing [Cu(tme)]2+/+ and I- /I3redox electrolytes. Hagfeldt donor appended far-red NIR active unsymmetrical squaraine dye (SQ-HF) has been designed, synthesized, and characterized. SQ-HF dye showed an intense absorption at 676 nm (epsilon 1.7 x 105 M- 1cm- 1). Photophysical and electrochemical studies indicated that the LUMO and HOMO energy levels of the SQ-HF dye were suited for charge injection (from the LUMO of the dye to the conduction band of TiO2) and dyeregeneration processes, respectively. The DSSC device efficiency of 5.15 % (JSC of 10.83 mA/cm2 and VOC of 0.690 V) has been achieved for SQ-HF dye by utilizing a literature reported [Cu(tme)]2+/+ and 4.11 % (JSC of 8.74 mA/cm2 and VOC of 0.702 V) in I- /I3- redox shuttles, respectively.
Keywords: aggregation of dyes; Bulky donor; dye-sensitized solar cell; Photocurrent generation; squaraine dye

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.

Isobavachalcone ameliorates Alzheimer disease pathology by autophagy-mediated clearance of amyloid beta and inhibition of NLRP3 inflammasome in primary astrocytes and 5x-FAD mice - Kour, Dilpreet; Khajuria, Parul; Sharma, Kuhu; Sharma, Alpa; Sharma, Ankita; Ali, Syed Mudassir; Wazir, Priya; Ramajayan, P.; Sawant, Sanghapal D.; Nandi, Utpal; Ahmed, Zabeer; Kumar, Ajay (Frontiers in Pharmacology, 2025)
Background and Aim Alzheimer's disease (AD) progresses with A beta plaque deposition and neuroinflammation. Given the complexity of AD pathology, single-target therapies have frequently failed in clinical trials. We hypothesized that a multitarget approach could yield better therapeutic outcomes. To this end, we identified isobavachalcone (IBC), a natural compound with dual pharmacological activity in reducing A beta plaques and neuroinflammation.Experimental Procedure Primary astrocytes were isolated from 3 to 4 days old C57BL/6J mice pups for in-vitro assays, while in-vivo studies were conducted on 5x-FAD mice. Protein alterations were evaluated using ELISA, western blotting, immunocytochemistry, and immunohistochemistry. Behavioral analyses included the radial arm maze, open field, and rotarod tests. Data from all in vitro and in vivo experiments were analyzed by using one-way ANOVA and post-hoc Bonferroni tests.Results In-vitro analyses in astrocytes demonstrated that IBC at 5 and 10 mu M concentrations induce AMPK phosphorylation through CAMKK2, promoting autophagy and inhibiting the NLRP3 inflammasome in primary astrocytes. IBC-treated astrocytes exhibited significant clearance of extracellular amyloid beta. Mechanistic studies highlighted autophagy as a key factor in reducing both NLRP3 inflammasome activity and A beta levels. Two months of treatment of 5x-FAD mice with IBC at 25 and 50 mg/kg significantly improved cognitive functions, as evidenced by enhanced memory and motor performance in behavioral tests. Subsequent brain tissue analysis revealed that IBC upregulated autophagic proteins to reduce the brain's amyloid beta levels, resulting in decreased expression of neuroinflammation markers.Conclusion IBC effectively ameliorates AD pathology through autophagy-mediated clearance of A beta and suppressing neuroinflammation in 5x-FAD mice.
Keywords: Alzheimer disease; Amyloid beta; Autophagy; isobavachalcone; neuroinflammation; NLRP3 inflammasome

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.

Multiphasic heterojunctions: a strategic approach to enhance the charge transfer dynamics of titania for superior solar photocatalytic hydrogen production - Ningthoukhongjam, Pujita; Gopinath, Chinnakonda S.; Nair, Ranjith G. (International Journal of Hydrogen Energy, 2025)
Multiphasic titania has been prepared to study the role of multiple heterojunctions on the charge transfer dynamics and resultant photocatalytic hydrogen production. Through an acid regulated hydrothermal method, four materials with following phase compositions were prepared viz. single phase anatase and rutile, biphasic anatase-rutile and triphasic anatase-brookite-rutile. The phase compositions of the materials were confirmed through XRD and HRTEM studies. The biphasic and triphasic materials were found to be highly nanoparticulate in nature while forming numerous and diverse heterojunctions. In the triphasic material, various binary and ternary heterojunctions were observed. These heterojunctions performed in harmony to ensure efficient charge transport as shown by the low charge transfer resistance and high electron lifetime. This subsequently ensured a high reduction capability and photocurrent response. This all culminated into the triphasic material outperforming all other materials in solar photocatalytic hydrogen production. The H2 yield from the triphasic material was 81% and 40% higher than the pristine anatase and the biphasic material respectively. Additionally, by using the triphasic material in thin film form, a 4-fold increase in the hydrogen yield with a high apparent quantum efficiency of 8.2 % was achieved over the particulate form. The superior charge transport and photocurrent response due to the greater varied heterojunction formation in the anatase-rutile-brookite material as opposed to that in the biphasic material led to this superior performance. Thus, multiple heterojunctions, in this case, a triphasic heterojunction of anatase, rutile and brookite phases opens up a new avenue of research for efficient green hydrogen production.
Keywords: Green hydrogen production; heterojunction; Photocatalysis; Photoelectrochemical analysis; thin film; titania

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

Novel extruded palm tree wood-derived activated carbon-based SrTiO3 for wastewater treatment in continuous system: evaluation of synthesis condition, LHSV, and pH - Ghandour, Raymond; Ali, Ali B. M.; Kadhum, Abdul Amir H.; Diab, M. A.; El-Sabban, Heba A.; Shah, Mumtaj; Nagar, Harsha (Inorganic Chemistry Communications, 2025)
SrTiO3 is a potential photocatalyst, while its wide band gap hinders sufficient adsorption of visible light and decreases the photocatalytic efficiency. Herein, activated carbon (AC) derived from palm tree wood was functionalized with varying weight percentages (10, 20, and 30 wt%) of SrTiO3 nanoparticles and evaluated for its efficiency in the photodegradation of Cefixime (CFX) in a continuous system. The effects of activation temperature on the morphological properties of AC, along with operational parameters such as Liquid Hourly Space Velocity (LHSV) (3, 4, and 5 h- 1) and the pH of the initial CFX solution (4, 6.5, and 9), were examined to optimize the photocatalytic performance. The photocatalyst activated at 900 degrees C with 30 wt% SrTiO3 exhibited the highest activity, and were characterized by XRD, BET, FE-SEM, and UV-Vis analyses. Optimal conditions for CFX degradation were found at pH of 6.5 and LHSV of 5 h- 1. Additionally, hydroxyl (center dot OH) and superoxide (center dot O2-) radicals were identified as key species in CFX photodegradation process. Hence, these findings contribute to the design and development of highly-active continuous photocatalytic system.
Keywords: antibiotic; Continuous Photocatalytic Degradation; environmental remediation; Risk Management; Wastewater treatment

Optimization and mechanistic insights of zinc ascorbate catalyst for ring-opening polymerization of caprolactone using RSM methodology and DFT calculations - Naik, Sonali S.; Vedpathak, Shantanu; Nair, Kiran Sukumaran (Polymers for Advanced Technologies, 2025)
Polycaprolactone (PCL) is an aliphatic polyester recognized for its exceptional versatility and biodegradability, which has garnered significant attention for a wide range of applications. This study presents an innovative methodology for the synthesis of PCL through the ring-opening polymerization (ROP) of epsilon-caprolactone (CL). The approach employs a biocompatible and environmentally benign organometallic zinc ascorbate complex as a catalyst. Derived from ascorbic acid, a well-established reducing agent, zinc ascorbate serves as a sustainable alternative to conventional tin-based catalysts, thereby mitigating environmental impact and enhancing safety measures. The catalyst operates effectively under solvent-free conditions and does not require initiators, achieving a high polymer conversion rate of approximately 79%. The optimization of the reaction parameters was conducted using response surface methodology (RSM) employing a central composite design (CCD). The structural and chemical characterization of the catalyst as well as the resulting polymers was performed using proton nuclear magnetic resonance (1H NMR), Fourier-transform infrared spectroscopy (FTIR), and x-ray diffraction (XRD) analyses. Additionally, density functional theory (DFT) calculations elucidated a four-step coordination-insertion mechanism for the polymerization of cyclic lactones, with findings supported by Gibbs free energy, electrostatic potential, and non-covalent interactions. This study underscores the potential of zinc ascorbate as a reliable, nontoxic, and cost-effective catalyst, fulfilling the increasing demand for sustainable and efficient polymerization processes in commercial and biomedical applications.
Keywords: density function theory; Polycaprolactone; Response surface methodology; ring-opening polymerization; zinc ascorbate

Optimizing H2/CO2 binary gas mixture separation using Li-K-ETS-10 zeolite: Breakthrough analysis and impact of operational conditions - Shrotri, Aadesh R.; Nandanwar, Sachin U. (International Journal of Hydrogen Energy, 2025)
The polycation-exchanged ETS-10 (Li-K-ETS-10) zeolite was employed as a sorbent in breakthrough experiments using a binary H2/CO2 (75/25%) gas mixture. The data compared with parent adsorbent (NaK)-ETS-10, and mono cation exchange of ETS-10 (K-ETS-10 and Li-ETS-10). Adsorbents underwent for various characterization including XRD, Raman, FTIR, EDS, CO2-TPD, BET surface area, and pore diameter of samples to understand the physicochemical properties. CO2-TPD shows that Li-K-ETS-10 has higher basicity than parent (NaK)-ETS-10. The process parameters were optimized to ensure a higher CO2 sorption capacity and better H2 purity including effects of flow rate, pressure, temperature, feed concentration, bed height, and recyclability. The adsorption capacities of CO2 and H2 were found to be 1.57 mmol g- 1 and 0.24 mmol g-1, respectively, at 1 bar and a flow rate of 200 mL min- 1. These values represent a 40% improvement over (NaK)-ETS-10 and a-10.4% improvement over Li-ETS-10. At 6 bar, the CO2 and H2 adsorption capacities reached 2.79 mmol g- 1 and 0.22 mmol g-1, respectively. The higher CO2 sorption over Li-K-ETS-10 leads due to improve in basic sites and physical properties of sample compare to studied adsorbent. The experimental data of binary gas mixture was used to evaluate the kinetic models including Thomas, and Yoon-Nelson. This results implies that Li-K-ETS-10 is the promising candidates for H2 separation from binary gas mixture.
Keywords: adsorbent; Binary gas stream; Breakthrough study; H2/CO2 separation; Kinetic modelling; Li-K-ETS-10

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

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

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

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

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

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

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

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.

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

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, crystal structure and Hirshfeld analysis of a novel supramolecular compound [Co(tsc)3]2[Co(cit)2](NO3)4·4H2O - Nuralieva, Guzal; Umirzakova, Oydinoy; Torambetov, Batirbay; Rasulov, Abdusamat; Ashurov, Jamshid; Kadirova, Shakhnoza (Acta Crystallographica Section E-Crystallographic Communications, 2025)
A new cobalt complex, bis[tris(aminothiourea)cobalt(III)] bis[2-(carboxymethyl)-2-hydroxybutanedioato]cobalt(II) tetranitrate tetrahydrate, [Co(CH5N3S)3][Co(C6H6O7)2]0.5(NO3)2·2H2O, designated as [Co(tsc)3]2[Co(cit)2](NO3)4·4H2O, was synthesized. Two crystallographically independent cobalt centers are present. In the first, the central metal atom is chelated by three thiosemicarbazide ligands in a bidentate fashion whereas the second, positioned on a crystallographic inversion center, is hexacoordinated by two citrate anions in a distorted octahedral geometry. Additionally, two water molecules and two nitrate anions are present in the <a class="ref_lookup_yellow hideyellow" href="https://dictionary.iucr.org/Asymmetric_unit" style="text-decoration-line: none; color: rgb(0, 0, 0); font-family: Verdana, Arial, Helvetica, sans-serif;" target="Navigator">asymmetric unit. Hirshfeld surface analysis revealed that the presence of numerous donor and acceptor groups in the complex, which facilitate hydrogen-bonding interactions that contribute significantly to the overall cohesion of the crystal structure.

Synthesis, crystal structure, DFT calculation and catalytic activity of a polymer complex of zinc(II) succinate with 2-amino-1,3,4-thiadiazole - Nuralieva, Guzal; Alieva, Mushtariy; Torambetov, Batirbay; Leslee, Denzil Britto Christopher; Senthilkumar, Beeran; Kaur, Simranjeet; Dabke, Niteen B.; Vanka, Kumar; Ashurov, Jamshid; Kadirova, Shakhnoza; Gonnade, Rajesh G. (Journal of Molecular Structure, 2025)
A polymer complex of zinc(II) succinate with a 2-amino-1,3,4-thiadialole ligand, denoted as [Zn2L2(suc)2]n, was synthesized and characterized by NMR, ESI-MS, FTIR, and FT-Raman spectroscopy, TGA, and X-ray crystallography. The polymer complex crystallizes in the orthorhombic noncentrosymmetric Pna21 space group and features a five-coordinate zinc ion in a distorted spherical square pyramidal geometry. The Hirshfeld surface analysis was carried out to evaluate the intermolecular interactions. Additionally, computational studies were also conducted to assess the stability of the Zn polymer complex and analyze the electron density distribution of the HOMO and LUMO. The catalytic activity of our complex was tested, interestingly, that showed good results for Biginelli reactions with distinct substrate scope in good to high yield at mild reaction conditions.
Keywords: DFT; Dihydropyrimidinones; Polymer complex; succinate; Thiadiazole; zinc

Thrombin immobilized hemocompatible radiopaque polyurethane microspheres for topical blood coagulation - Naik, Sonali S.; Torris, Arun; Ghuge, Gorakh Hiraman; Karthika, V. K.; Joseph, Roy; Nair, Kiran Sukumaran (JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART A, 2025)
Keywords: ALGINATE MICROSPHERES; ENDOVASCULAR TREATMENT; PRECISE LOCALIZATION

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.

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

Unlocking the potential of lactococcus lactis subsp. lactis BIONCL17752 strain on fumonisin B1 production by fusarium verticillioides - Navale, Vishwambar D.; Vamkudoth, Koteswara Rao (Food Control, 2025)
Mycotoxins are the potent toxic chemical agent's linked to food safety, pose a serious risk to human and animal health globally. The management of toxigenic fungi is a challenging task in food and feed industries. The present investigation aimed to use probiotic potentials of lactic acid bacteria (LAB), and fermented cell-free broth as antifungal agents and neutralization of carcinogenic mycotoxin, fumonisin B1 (FB1) in food and feed considered as ``turned waste into treasure''. We strived to investigate the probiotic potential of Lactococcus lactis subsp. lactis BIONCL17752 strain on prevention of growth and neutralization of FB1 produced by Fusarium verticillioides BIONCL4 strain to emulate as as a food grade bio-preservative. The BIONCL17752 strain exhibited excellent inhibitory activity against BIONCL4 strain. It was cultivated in MRS medium, and obtained cells pellet (CP) and cell-free supernatant (CFS) was lyophilized, and used for their antifungal activity against BIONCL4 strain. The minimum fungicidal concentration (MFC) determined as 12.5 mu g/mL. Nevertheless, CFS assessed for neutralization of FB1 production which exhibited complete inhibition and downregulation of FB1 encoding FUM1 gene expression using quantitative real-time PCR (qPCR). Furthermore, CFS induced transcriptomic studies against BIONCL4 strain endorsed a significant downregulation of virulence, FB1, fusaric acid, fusarin, and chitin biosynthetic pathway genes. The CFS and cells reticent spore germination and FB1 production in the range of 40-61% and 74-85%, respectively under stored maize for 60 days. The current findings suggest BIONCL17752 strain apprehend the fungal growth and inhibit the FB1, and other toxigenic molecules biosynthesis, and can be employed as food grade preservative in the food industries to ensure the food safety and human health.
Keywords: Food grade preservative; Food safety; Fumonisin B-1; Fusarium verticillioides; lactis; Lactococcus lactis subsp.; Maize

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

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.

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.