Journal of the Indian Chemical Society最新文献

{"title":"Structural, optical, and gas sensing characterization of nanostructured MgS thin films prepared via spray pyrolysis technique for high-sensitivity CO2 detection","authors":"Chetan R. Yewale ,&nbsp;Satish S. Mandawade ,&nbsp;Karwan Wasman Qadir ,&nbsp;Hewa Y. Abdullah ,&nbsp;Rajendra V. Wagh ,&nbsp;Umesh J. Tupe ,&nbsp;Sajid Naeem ,&nbsp;Arun V. Patil","doi":"10.1016/j.jics.2025.101862","DOIUrl":"10.1016/j.jics.2025.101862","url":null,"abstract":"<div><div>Magnesium sulfide (MgS) thin films were synthesized and developed via the spray pyrolysis technique for enhanced detection of CO₂ gas in ambient environments. The developed thin films demonstrated a high sensitivity of 82.13 % at an operational temperature of 70 °C of 500 ppm CO₂ gas concentration. Comprehensive electrical, structural, optical, and gas sensing characterizations were conducted using standard analytical tools. The electrical properties were evaluated using the half-bridge method. Structural analyses via X-ray diffraction (XRD) confirmed the formation of crystalline MgS films with preferred orientations and matched with JCPDS data No.01-075-0262. The crystallite size was found to be 25.54 nm. FESEM results of MgS thin films developed by the spray pyrolysis technique reveal nanostructured grains, porosity, and smooth surfaces, which are influenced by the spray process parameters. The optical characterizations were carried out using FTIR and UV–Vis spectroscopy. The functional group and bonds of MgS were analyzed using FTIR. The band gap was estimated using a Tauc plot and it was found to be 3.1 eV. Gas sensing performance was systematically investigated using a static gas sensing setup, demonstrating rapid response (∼8 s), recovery (∼53 s) times, and excellent selectivity towards CO₂ gas. The results indicate the potential of MgS thin films for practical applications in environmental monitoring and gas detection systems.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101862"},"PeriodicalIF":3.2,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144491725","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring natural inhibitors of Mycobacterium tuberculosis glutamine synthetase using molecular modeling, scaffold hopping, and machine learning-based bioactivity prediction","authors":"Abuzer Ali ,&nbsp;Amena Ali ,&nbsp;Abida Khan ,&nbsp;Mohd Imran","doi":"10.1016/j.jics.2025.101860","DOIUrl":"10.1016/j.jics.2025.101860","url":null,"abstract":"<div><div>Tuberculosis (TB), caused by <em>Mycobacterium tuberculosis</em> (<em>Mtb</em>), remains a significant global health burden, mainly due to the emergence of drug-resistant strains. Glutamine synthetase is an essential enzyme in nitrogen metabolism and cell wall biosynthesis, hence a key target for therapeutic intervention against <em>Mtb</em> infection. This study applied computational drug discovery to identify potential Glutamine synthetase inhibitors from plant-derived natural organic compounds. A total of 1,250 compounds had been virtually screened, yielding 1,125 with binding energies that ranged between -10.2 and to -2.5 kcal/mol. Re-docking and molecular dynamics simulations confirmed their stable binding, with Amentoflavone showing the most robust interaction profile. PCA and FEL analyses revealed that Amentoflavone and Lithospermic acid exhibited the most stable conformational state. Scaffold hopping was then applied to generate two novel analogs retaining favorable features of the lead scaffold. To quantitatively assess bioactivity, molecular descriptors were used to train machine learning regression models. Gaussian Process and Extra Trees Regressors achieved the highest accuracy (R² ∼1.0) and lowest RMSE among various algorithms. These models were then used to predict pIC₅₀ values for the lead and designed compounds, with Lithospermic acid scoring the highest (7.49), followed by Tanshinone IIA (7.22), Derivative_1 (7.18), and Amentoflavone (6.92), all of which outperformed the control compound (6.79), indicating superior predicted bioactivity. These findings support the predictive capacity of the computational model and highlight high-priority candidates for future experimental validation against drug-resistant TB.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101860"},"PeriodicalIF":3.2,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144500857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"On the effect of conceptual density functional theoretical descriptors in the inhibition of acetylcholinesterase enzyme: Gallic acid derivatives","authors":"Eda Sönmez Gürer ,&nbsp;Savaş Kaya ,&nbsp;Avni Berisha ,&nbsp;Alejandro Morales-Bayuelo","doi":"10.1016/j.jics.2025.101831","DOIUrl":"10.1016/j.jics.2025.101831","url":null,"abstract":"<div><div>Gallic acid (GA) is among the well-known antioxidant molecules in the literature and this molecule is commonly found in the content of various plants such as tea leaves, green tea, apple peels, grapes. Following many published studies on the biological activities of such molecules, in this study, the activities of gallic acid and its derivatives in the inhibition of Acetylcholinesterase Enzyme and the relationship of the exhibited activities with the Conceptual Density Functional Theory based parameters were discussed through DFT and Molecular Docking analyses. Molar diamagnetic susceptibilities of gallic acid and its fourteen derivatives were predicted via “Property Prediction from Structural Differences (PPFSD)” method recently introduced by one of the author of this paper. Molar diamagnetic susceptibility data of some of the studied molecules were reported for the first time in this study.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101831"},"PeriodicalIF":3.2,"publicationDate":"2025-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144364771","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical investigations, DNA, BSA interactions and cytotoxicity studies of Schiff's base nickel (II) complexes","authors":"Deepa Krishnan,&nbsp;Angappan Sheela","doi":"10.1016/j.jics.2025.101859","DOIUrl":"10.1016/j.jics.2025.101859","url":null,"abstract":"<div><div>In the current study, we have designed the fluoro (H₂L1) and nitro (H₂L2) substituted Schiff base ligands and the corresponding nickel complexes (NiL1 and NiL2). The structures are optimized using DFT studies and the quantum-chemical parameters are calculated by applying the B3LYP/6-311G(d, p)/LanL2DZ ECP method. The molecular stabilities and bond strengths are assessed based on Natural bond orbital (NBO) analysis. Non-linear optical properties are studied using the hyperpolarizability (<em>ε</em>), dipole moment, and polarizability (α) values. The intermolecular interactions of the compounds are studied using the Atoms in Molecules (AIM) method. The binding propensity of the complexes with DNA and BSA are assessed. From the DNA studies, it has been observed that NiL1 shows a higher binding constant (K_b = 9.35 × 10⁵ M⁻¹) and Stern-Volmer quenching constant (K_SV = 9.1 × 10³ M⁻¹) than NiL2. The complexes also show a strong binding affinity for BSA, with NiL2 showing higher K_SV than NiL1. Molecular docking studies further support the studies. The cell-death assay, carried out on normal and HepG2 cell lines, demonstrates a higher cytotoxic effect for NiL1 than NiL2 and shows selectivity only towards cancer cells. The drug-likeness of the compounds is confirmed by ADMET studies.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101859"},"PeriodicalIF":3.2,"publicationDate":"2025-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144469792","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of N,N′-diaryl unsymmetrical urea via diphenyl carbonate (DPC) based N-aryl-O-phenyl carbamate","authors":"Prachi Ramteke,&nbsp;Manjinder singh Gill","doi":"10.1016/j.jics.2025.101855","DOIUrl":"10.1016/j.jics.2025.101855","url":null,"abstract":"<div><div>Urea derivatives have wide scope in drug design, medicinal chemistry and many other pharmaceutical applications. Traditionally, urea-containing compounds have been synthesized by the reaction of amines with phosgene, carbon monoxide, or isocyanates. However, these synthetic procedures involve safety and environmental issues because of the toxicity and hazards associated with the reagents used. Efficient, practical synthesis of <em>N,N′</em>-diarylureas derivatives via water-assisted synthesis of <em>N</em>-aryl-<em>O</em>-phenyl carbamates have been achieved in a manner that is free from the problems associated with previously reported methods. The process involved preparation of <em>N</em>-aryl-<em>O</em>-phenyl carbamates using diphenyl carbonate in aqueous-organic medium and did not require the use of hazardous reagents, and has shown a broad substrate scope with good to excellent yields of urea derivatives. <em>N,N′</em>-diaryl unsymmetrical ureas were synthesized using a strong base in refluxing solvents via the generation of an isocyanate intermediate followed by trapping of the intermediate with another aryl amine. Further supported the mechanistic investigation using ¹⁹F <span>NMR</span> spectra which clearly showed that the reaction proceeded via base-catalyzed elimination of phenoxide to yield an isocyanate. Further this protocol was employed in an improved synthesis of Sorafenib, Regorafenib and MBX-4132 that, entails the present procedure is operationally simple, potentially scalable, and environmentally benign for the synthesis of important urea motifs.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101855"},"PeriodicalIF":3.2,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144500982","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Rheological behaviour of monolithic refractory ceramic castable matrix containing sustainable surface-modified graphite","authors":"Paromita Das ,&nbsp;Sunanda Mukhopadhyay","doi":"10.1016/j.jics.2025.101838","DOIUrl":"10.1016/j.jics.2025.101838","url":null,"abstract":"<div><div>This paper addressed the rheological performance of the slurry of a castable matrix containing surface-modified graphite along with the same prepared by as-received graphite without prior sonication. The flow behaviour of graphite-free matrix suspension of the same castable refractory was also observed. Comparison of rheology of aqueous suspensions (30 % solid loading) of coated and uncoated graphites without sonication has also been compared. The scanning electron microscope (SEM) study of both the graphites was observed to substantiate the flow pattern of slurries due to the evolution of hydrophilic nanocoating of doped ɣ-Al₂O₃ over coated graphites. <strong>X-ray photoelectron spectroscopy (XPS) of both coated and uncoated graphites have been performed. The transmission electron microscope (TEM) study of calcined gel has been obtained.</strong> Another cement-free graphite-containing analogous matrix suspension of the similar castable has also been noticed in terms of rheological characteristics without sonication with special reference to their storage and loss moduli. The X-ray diffraction (XRD) pattern with microstructural assemblage of selected matrices with increasing temperature was investigated to confirm the sustainability of surface-treated graphites.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101838"},"PeriodicalIF":3.2,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144491726","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First principle investigation of Tb3+ activated Mg2SnO4 multicolor emitting phosphor: optical and thermodynamic properties under varying pressure","authors":"Muhammad Shahzad ,&nbsp;Ming Li ,&nbsp;Ahmed H. Ragab ,&nbsp;Mostafa A. Taher ,&nbsp;Najla F. Gumaah ,&nbsp;Katabathini Narasimharao ,&nbsp;Muhammad Khan","doi":"10.1016/j.jics.2025.101848","DOIUrl":"10.1016/j.jics.2025.101848","url":null,"abstract":"<div><div>The current investigation delves into a comprehensive analysis of the structural, electronic, bandgap characteristics, optical, and thermodynamic attributes of a newly developed phosphor (Tb³⁺:Mg₂SnO₄), utilizing density functional theory (DFT) principles. Current research on phosphor materials often faces challenges in achieving stable multicolor emission with tunable properties suitable for advanced optoelectronic applications. In particular, there is a lack of theoretical insight into how rare-earth doping affects complex host lattices' optical, thermodynamic, and electronic behavior. The fundamental objectives of this study encompass unraveling the intricate capacity of Tb³⁺ doped Mg₂SnO₄ phosphor for adjustable color emissions in both its two-dimensional (2D) and three-dimensional (3D) configurations. The absence of imaginary frequencies in the phonon band structures confirms the dynamic stability of both phases. The findings of this study unveiled the compelling optical responsiveness of Tb³⁺:Mg₂SnO₄ across the 2D-Tb-Mg and 3D-Tb-Mg sites, giving rise to distinct orange and green emissions, respectively. Notably, this innovative phosphor exhibits a direct band gap of 0.3 and 1.5 eV for its 2D and 3D structures, which supports its potential for tunable light emission. The thermodynamic properties of Tb³⁺-doped Mg₂SnO₄ were calculated using the quasi-harmonic Debye model implemented via the Gibbs2 code. The results show that the Gibbs free energy decreases smoothly with increasing temperature, which confirms the thermodynamic stability of the material across a wide temperature and pressure range. This indicates the compound's suitability for high-temperature applications, such as in optoelectronic and LED devices. Our findings show that Tb³⁺ activated Mg₂SnO₄ is a multicolor-emitting (orange and green) phosphor and a potential candidate for electronic and optoelectronic applications. This particular variety of versatile color-tunable phosphors holds immense potential across an extensive array of applications within the realm of optoelectronic and solid-state lighting applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101848"},"PeriodicalIF":3.2,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144491727","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"D-phase emulsification of neem oil and its application on cotton and silk using response surface methodology","authors":"Harshal Patil,&nbsp;Ashok Athalye","doi":"10.1016/j.jics.2025.101858","DOIUrl":"10.1016/j.jics.2025.101858","url":null,"abstract":"<div><div>Functionalization of textiles using natural plant-based agents is an emerging strategy to enhance comfort, health benefits, and environmental sustainability. This study investigates the development and application of a neem oil-based emulsion for imparting multifunctional finishes to cotton and silk fabrics. Neem oil, recognized for its potent antibacterial and antifungal activity, was emulsified via D-phase emulsification, optimized using Response Surface Methodology (RSM). Optimal emulsion stability was obtained with 5 % neem oil, 2 % surfactant, and 2 % glycerine. The optimized emulsion was applied onto marigold-dyed cotton and silk fabrics, using the pad–dry–cure method. The finished fabrics demonstrated excellent antibacterial activity, with 99.36 % (S. aureus) and 99.62 % (E. coli) inhibition on cotton, and 99.23 % and 98.32 % inhibition on silk, respectively, before washing. Even after five wash cycles, over 79 % inhibition was retained, confirming the treatment's durability. UV protection improved markedly, with UPF values increasing from 18.75 to 19.85 (cotton) and 22.65 to 25.03 (silk) post-finishing. Tensile strength showed slight reduction (cotton: 10.18 to 9.58 kgf; silk: 9.06 to 8.62 kgf), while hand feel was enhanced from grade 4 to 5. The color strength (K/S) values exhibited only a marginal decline (cotton: 2.8 to 2.6; silk: 3.7 to 3.4), indicating minimal impact on dye depth. This study validates the application of neem oil-based emulsion as a sustainable, durable, and effective bio-finish, imparting antibacterial, UV-protective, and tactile improvements without compromising core fabric properties. The results support its potential for eco-functional textiles in apparel, healthcare, and lifestyle applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101858"},"PeriodicalIF":3.2,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330571","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the physical and electrical properties of Li and Na Co-doped SnS material","authors":"Sanju Choudhari,&nbsp;Manisha Yadav,&nbsp;Pradeep Kumar,&nbsp;Pura Ram","doi":"10.1016/j.jics.2025.101844","DOIUrl":"10.1016/j.jics.2025.101844","url":null,"abstract":"<div><div>This study explores the effect of Li (1 at%, fixed) and Na (1 at%, 2 at%, and 3 at%) co-doping on the physical, optical, and electrical performance of SnS material synthesized via a hydrothermal approach. As a chalcogenide compound, SnS is an earth-abundant, cost-effective material with lower toxicity compared to similar compounds such as GeS, PbS, GeTe, and PbTe. Notably, tin sulfide (SnS) holds great potential for energy storage applications due to its unique layered structure and anharmonic bonding. The phase purity of all the samples was confirmed through powder XRD pattern, which aligned well with the standard JCPDF file (PDF#075–2115). The surface morphology was assessed using field emission scanning electron microscopy (FESEM), while energy dispersive X-ray (EDX) analysis provided insights into the chemical composition and elemental distribution of the samples. UV–Vis absorption spectroscopy showed a reduction in the band gap value of Li and Na co-doped SnS compared to the bare SnS sample, reaching a minimum of 1.30 eV for the Li (1 at%, fixed) and Na (3 at%) co-doped SnS sample, as determined from the Tauc plot. The chemical bonds and functional groups present in the samples were explored via FTIR spectroscopy, and the thermal stability was evaluated through thermogravimetric analysis (TGA).</div><div>To assess the electrical characteristics, Hall Effect measurements were performed at room temperature (305 K), confirming p-type semiconducting behavior of all the samples. Among the tested compositions, the Li (1 at%, fixed) and Na (3 at%) co-doped SnS sample exhibited the highest carrier concentration (n = 6.57 × 10¹⁸ cm⁻³) and superior electrical conductivity (0.22 S/cm), outperforming both bare and other co-doped samples.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101844"},"PeriodicalIF":3.2,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330555","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Harnessing antarctic Krill for nano-fluorapatite synthesis: A novel biomimetic approach for dental applications","authors":"Rihab Adel Al-Rawe ,&nbsp;Bassam Alsheekhly ,&nbsp;Hasan M. AL-Rammahi ,&nbsp;Ammar Alhasan ,&nbsp;Azman Ma'amor","doi":"10.1016/j.jics.2025.101845","DOIUrl":"10.1016/j.jics.2025.101845","url":null,"abstract":"","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101845"},"PeriodicalIF":3.2,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144491817","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}