Journal of the Indian Chemical Society最新文献_第7页

Application of computational techniques on non-covalent interactions, H-bond nature of monomeric and dimeric form of crystal structures, and topological insights of glycine glutaric acid 应用计算技术研究甘氨酸戊二酸的非共价相互作用、晶体结构单体和二聚体的氢键性质以及拓扑学原理

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-09-19 DOI: 10.1016/j.jics.2024.101374

{"title":"Application of computational techniques on non-covalent interactions, H-bond nature of monomeric and dimeric form of crystal structures, and topological insights of glycine glutaric acid","authors":"","doi":"10.1016/j.jics.2024.101374","DOIUrl":"10.1016/j.jics.2024.101374","url":null,"abstract":"<div><div>This study utilizes DFT to investigate and optimize the structure of Glycine Glutaric acid (GGA) crystal in both monomer and dimer forms, assessing its electronic and optical properties. Relaxed PES scanning identified potential conformers within the COOH and NH<sub>2</sub> functional groups. FT-IR spectrum confirmed these groups and simulated spectra were correlated with the experimental data. The stable monomer was selected for detailed analysis of electronic charge transfer using MEP, FMOs, and UV–visible absorbance spectra. Non-covalent interactions, primarily O–H⋯O and N–H⋯O hydrogen bonds, were explored using optimized structures. Solvent effects, analyzed via the IEFPCM method, revealed heightened reactivity in the aqueous phase. Topological studies (AIM, LOL, ELF, and RDG) and Hirshfeld surface analysis were applied to understand inter and intramolecular contacts, with crystal packing dominated by O⋯H/H⋯O interactions contributing to 63.4 % efficiency. As per DFT prediction, the GGA exhibits strong NLO potential due to significantly higher polarizability and hyperpolarizability (<span><math><mrow><mrow><mo>⟨</mo><mi>β</mi><mo>⟩</mo></mrow><mo>=</mo></mrow></math></span> 1.3618 × 10<sup>−30</sup> e.s.u.) indicating promising nonlinear optical properties.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311635","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}

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Synthesis of 5-substituted-1H-tetrazoles by lemon juice as a homogeneous and natural catalyst under green reaction conditions 在绿色反应条件下以柠檬汁为均相天然催化剂合成 5-取代的-1H-四唑

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-09-19 DOI: 10.1016/j.jics.2024.101382

引用次数: 0

Synthesis, cytotoxicity and molecular docking of novel quinazoline-4(3H)-thione derivatives as EGFR-TKIs 新型喹唑啉-4(3H)-硫酮衍生物作为表皮生长因子受体-TKIs的合成、细胞毒性和分子对接

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-09-19 DOI: 10.1016/j.jics.2024.101388

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Construction of an intelligent pH-sensitive hydrogel drug delivery system and its application in gastric ulcer treatment 智能 pH 值敏感水凝胶给药系统的构建及其在胃溃疡治疗中的应用

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-09-19 DOI: 10.1016/j.jics.2024.101390

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Developing zinc oxide-doped cadmium sulfide nanocomposites chemically for oxygen gas sensing properties via annealing effects 通过退火效应开发氧化锌掺杂硫化镉纳米复合材料的化学氧气传感性能

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-09-18 DOI: 10.1016/j.jics.2024.101387

引用次数: 0

Cost-effective production of Titania nanoparticles for the modification of transformer insulating oil 经济高效地生产用于变压器绝缘油改性的二氧化钛纳米粒子

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-09-18 DOI: 10.1016/j.jics.2024.101383

{"title":"Cost-effective production of Titania nanoparticles for the modification of transformer insulating oil","authors":"","doi":"10.1016/j.jics.2024.101383","DOIUrl":"10.1016/j.jics.2024.101383","url":null,"abstract":"<div><div>Nanofluids are prospective solutions for improving the transformer dielectric strengthby adding nanoparticles to the standard oils used in transformers.Oil-based titania nanofluids are becoming increasingly popular due to their superior insulating qualities and distinctive thermal performance, and they areconsideredas possible replacements in the domains of transformer insulating oils.This paper describes the industrial synthesis of titania nanoparticles for improving the insulating characteristics of virgin oil used in transformers.The titania nanoparticles were analyzed using an X-ray diffractogram (XRD), which revealed a prominent peak at Bragg angle 25<sup>O</sup>, indicating that the titania nanoparticles were generated in the anatase phase. Fourier transform infrared (FTIR) spectroscopy study endorsed the formation of Ti-O-Ti, Ti-OH, C-H and O-H stretching vibrations at 760 cm<sup>−1</sup>, 1345 cm<sup>−1</sup>, 2475 cm<sup>−1</sup>, and 3646 cm<sup>−1</sup> wavenumbers respectively. Field emission scanning electron microscopy (FESEM) and Atomic Force Microscopy (AFM) examinations on the produced titania nanoparticles revealed that the particles had a circular shape with a diameter of 55 nm and an average roughness value of roughly 3.6 nm respectively.The viscosity of the host virgin oil and the nanoparticles-filled nanofluid were examined, and higher viscosity values were found as particle concentration increased.The effective conductivity study with the zeta potential and thermal conductivity fluctuation with temperature variation also revealed that at higher temperatures, conductivity with the zeta potential increased and thermal conductivity dropped. Furthermore, the breakdown strength of the titania nanoparticles-based virgin oil was observed to be effectively increased with the particle concentration.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328132","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}

引用次数: 0

Zirconium-doped zinc nanocomposites (ZDZN): Preparation, characterization, and evaluation of antibacterial activity 掺锆锌纳米复合材料（ZDZN）：制备、表征和抗菌活性评估

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-09-18 DOI: 10.1016/j.jics.2024.101386

{"title":"Zirconium-doped zinc nanocomposites (ZDZN): Preparation, characterization, and evaluation of antibacterial activity","authors":"","doi":"10.1016/j.jics.2024.101386","DOIUrl":"10.1016/j.jics.2024.101386","url":null,"abstract":"<div><div>The present study focuses on zirconium-doped zinc nanocomposites (ZDZN), representing a novel class of materials with antibacterial and antifungal properties. This work involves the preparation, characterization, and evaluation of the antibacterial activity of ZDZN. Zinc oxide nanoparticles were doped with varying concentrations of zirconium ions to create nanocomposites using a simple precipitation technique. The structural, morphological, and chemical properties were investigated using EDS, TEM, SEM, and XRD analyses. The results indicated the successful incorporation of zirconium ions into the lattice of zinc oxide nanoparticles, resulting in nanocomposites with well-defined shapes and compositions. Agar diffusion studies were conducted to assess the antibacterial activities of the nanocomposites against various bacterial and fungal species. The findings revealed that ZDZN exhibited superior antibacterial activity compared to pure zinc oxide nanoparticles, attributed to the concentration-dependent effect of the zirconium dopant. Furthermore, the nanocomposites demonstrated excellent biocompatibility and stability, making them highly suitable for applications in biomedical devices and antimicrobial coatings.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142314465","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}

引用次数: 0

Application of Ce2(WO4)3–ZnO–CuO nanocomposite as active photocatalyst for removal of ciprofloxacin from wastewater 应用 Ce2(WO4)3-ZnO-CuO 纳米复合材料作为活性光催化剂去除废水中的环丙沙星

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-09-18 DOI: 10.1016/j.jics.2024.101380

{"title":"Application of Ce2(WO4)3–ZnO–CuO nanocomposite as active photocatalyst for removal of ciprofloxacin from wastewater","authors":"","doi":"10.1016/j.jics.2024.101380","DOIUrl":"10.1016/j.jics.2024.101380","url":null,"abstract":"<div><div>In this study, the synthesis of Ce<sub>2</sub>(WO<sub>4</sub>)<sub>3</sub>/ZnO/CuO nanocomposite (NCs) was carried out using Co-precipitation method. The structural, morphological and spectral confirmation was achieved through X-ray diffraction (XRD), Scanning electron microscopy (SEM), Differential reflectance spectroscopy (DRS) and Fourier transform infrared spectroscopy (FTIR) analysis. The degradation efficiency for photocatalytic degradation of Ciprofloxacin (CF) and band gap value of prepared Ce<sub>2</sub>(WO<sub>4</sub>)<sub>3</sub>/ZnO/CuO nanocomposite was determined by using UV–Visible and DRS analysis. Band gap value for Ce<sub>2</sub>(WO<sub>4</sub>)<sub>3</sub>/ZnO/CuO was found to be 1.39 eV. Effects of different parameters such as contact time, pH, and effect of concentration of catalyst were investigated to optimize degradation conditions. This prepared nanocomposite was used for the degradation of CF and about 91 % degradation efficiency of CF has been achieved at pH 5 within 70 min by irradiation under sunlight and 60 mg concentration of photocatalyst. The EDTA and IPA scavenged photo-generated holes and hydroxyl ions respectively, the decrease in photocatalytic degradation indicates that holes and hydroxyl ions are reactive species in photocatalytic degradation of CF. The value of R<sup>2</sup> = 0.99 confirms the validity of Pseudo first order and Langmuir-Hinshelwood kinetic model for the degradation of CF. These results showed a novel method for the preparation of nanocomposite and the efficient degradation of antibiotics and can be applied to industrial manufacture.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142323954","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}

引用次数: 0

In vitro and in silico therapeutic properties of Artepillin C and Aromadendrin as collagenase and elastase inhibitors and investigation of anti-Ovarian cancer effects and antioxidant potential Artepillin C 和 Aromadendrin 作为胶原酶和弹性蛋白酶抑制剂的体外和硅学治疗特性，以及抗卵巢癌效果和抗氧化潜力的研究

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-09-18 DOI: 10.1016/j.jics.2024.101367

{"title":"In vitro and in silico therapeutic properties of Artepillin C and Aromadendrin as collagenase and elastase inhibitors and investigation of anti-Ovarian cancer effects and antioxidant potential","authors":"","doi":"10.1016/j.jics.2024.101367","DOIUrl":"10.1016/j.jics.2024.101367","url":null,"abstract":"<div><div>In this investigation, the enzymes collagenase and elastase were inhibited by artepillin.C and aromadendrin molecules with excellent to good IC50 values of 16.65, and 0.79 μM for artepillin.C and 7.31, 19.38, and 10.56 μM for aromadendrin. Using the molecular modeling study, the chemical activity of these compounds against the enzymes, collagenase, and elastase were evaluated. The anti-cancer properties of the compounds were evaluated using the following cell lines: NIH: OVCAR-3, ES-2, UACC-1598, Hs 832(C).T [Hs832.Tc], TOV-21G, UWB1.289. The DPPH (1,1-diphenyl-2-pricrylhydrazyl) free radical scavenging assay was used to measure antioxidant activity, and the spectrophotometric method was used in this work. The chemical activities of artepillin.C and aromadendrin against collagenase and elastase were investigated utilizing the molecular docking study. The anti-cancer activities of the compounds were evaluated against NIH: OVCAR-3, ES-2, UACC-1598, Hs 832(C).T [Hs832.Tc], TOV-21G, UWB1.289 cell lines. Also, some cell lines had best results for aromadendrin like NIH: OVCAR-3, ES-2, UACC-1598, Hs 832(C).T [Hs832.Tc], TOV-21G, UWB1.289 (10.54 ± 0.94, 22.11 ± 2.52, 31.85 ± 4.73, 8.14 ± 1.52, 17.94 ± 1.88, and 24.31 ± 2.64 μM). The chemical activities of artepillin.C and aromadendrin against some of the expressed surface receptor proteins (folate receptor, CD44, EGFR, Formyl Peptide Receptor–Like 1, M2 muscarinic receptor, and estrogen receptors) in the mentioned cell lines were assessed using the molecular docking calculations. The outcomes provided information on potential interactions and their atomic-level properties. According to the docking scores, the compounds show a high affinity for binding to proteins and enzymes. Furthermore, these substances made good contact with the receptors and enzymes. As a result, these substances may have the ability to suppress cancer cells and enzymes.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142356908","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}

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Application of Response Surface Methodology for concentration of fluorosilicic acid by extraction technique with benzyl alcohol as extractant 响应面法在以苯甲醇为萃取剂的萃取技术浓缩氟硅酸中的应用

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2024-09-18 DOI: 10.1016/j.jics.2024.101384

{"title":"Application of Response Surface Methodology for concentration of fluorosilicic acid by extraction technique with benzyl alcohol as extractant","authors":"","doi":"10.1016/j.jics.2024.101384","DOIUrl":"10.1016/j.jics.2024.101384","url":null,"abstract":"<div><div>As a kind of alternative of natural fluorinated minerals and raw material for producing anhydrous hydrogen fluoride, fluorosilicic acid has attracted more and more attention. In order to raise its utilization rate, dilute fluorosilicic acid solution coming from chemical enterprises needs to be concentrated. The extraction technology with benzyl alcohol as extraction agent was used to concentrating fluorosilicic acid aqueous solution. In order to determine the optimizing operation conditions of the extracting process, single - factor experiments were carried out to confirm the significant affecting factors and their operating range. Then the Response Surface Methodology (RSM) was conducted to accomplish regression of a nonlinear quadratic polynomial model to the experimental data and statistical analysis. Based on these studies, the optimal technical parameters of extracting process are acquired by optimization of the model using the Design-Expert 13 software. The statistical analysis for the fitting response surface quadratic equation model indicated that the model was reliable and accurate with very low p-values (<0.0001), the predicted values with the model equation had remarkable consistency in experimental data. By a great number of optimizations carried out with the Design Expert 13 software based on the fitting model equation, the optimal extractive processing conditions for concentrating fluorosilicic acid aqueous solution were obtained: the phase ratio 7, the extraction time 120.11 min and the extraction temperature 39.70 °C. The optimal concentration of fluorosilicic acid is 26.68 %. In order to increase the concentration of fluorosilicic acid, three-stage cross-current extraction for dilute fluorosilicic acid solution was carried out at the optimizing extracting conditions, 17.43 wt% fluorosilicic acid solution can be concentrated up to 37.46 wt%. The extractant-benzyl alcohol can be recovered with vacuum distillation and recovery rate reached up to 98 %.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311633","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}

引用次数: 0