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INDIAN JOURNAL OF CHEMISTRY最新文献

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The Molecular Docking, MD Simulations and ADME studies of Phytoconstituents of Plumeria alba as potential antidiabetics 作为潜在抗糖尿病药物的白花蛇舌草植物成分的分子对接、MD 模拟和 ADME 研究
4区 化学
INDIAN JOURNAL OF CHEMISTRY Pub Date : 2023-11-17 DOI: 10.56042/ijc.v62i11.5091
{"title":"The Molecular Docking, MD Simulations and ADME studies of Phytoconstituents of Plumeria alba as potential antidiabetics","authors":"","doi":"10.56042/ijc.v62i11.5091","DOIUrl":"https://doi.org/10.56042/ijc.v62i11.5091","url":null,"abstract":"","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"125 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139263622","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
The Synthesis, Molecular Docking and CNS activity of 5, 5-diphenylimidazolidine-2, 4-dione derivatives 5，5-二苯基咪唑烷-2，4-二酮衍生物的合成、分子对接和中枢神经系统活性
4区 化学
INDIAN JOURNAL OF CHEMISTRY Pub Date : 2023-11-17 DOI: 10.56042/ijc.v62i11.1723
{"title":"The Synthesis, Molecular Docking and CNS activity of 5, 5-diphenylimidazolidine-2, 4-dione derivatives","authors":"","doi":"10.56042/ijc.v62i11.1723","DOIUrl":"https://doi.org/10.56042/ijc.v62i11.1723","url":null,"abstract":"","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"81 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139264197","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
Topology analysis of six phytochemicals through ELF and LOL basins – A DFT study 通过 ELF 和 LOL 基底分析六种植物化学物质的拓扑结构 - DFT 研究
4区 化学
INDIAN JOURNAL OF CHEMISTRY Pub Date : 2023-11-17 DOI: 10.56042/ijc.v62i11.2900
Sadasivam Shilpa D, Thirumoorthy
{"title":"Topology analysis of six phytochemicals through ELF and LOL basins – A DFT study","authors":"Sadasivam Shilpa D, Thirumoorthy","doi":"10.56042/ijc.v62i11.2900","DOIUrl":"https://doi.org/10.56042/ijc.v62i11.2900","url":null,"abstract":"The topological features such as electron localization function (ELF) and local orbital locator (LOL) helps in analyzing the electron density based functions for identifying bonding interactions via local kinetic energies. The population magnitudes of basin attractor functions located around the atoms of the chosen compounds indicates the nature of the bonding interactions among the atoms with the aid of synaptic basins. The antioxidant activity of these natural biomolecules can be prevailed because of strong and weak covalent interactions. These interactions also play a vital role in the analysis of atomic shell structure, chemical bond classification and charge shift bond verifications.","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"104 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139264288","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
Synthesis of N-Cinnamoyl dipeptide esters and investigation of their self-assembly leading to Nanorods formation N-Cinnamoyl 二肽酯的合成及其自组装形成纳米棒的研究
4区 化学
INDIAN JOURNAL OF CHEMISTRY Pub Date : 2023-11-17 DOI: 10.56042/ijc.v62i11.1580
Saurabh Shete, Manoj Gavali, M. V. Ramana, Mandar Maduskar, Nanabhau Karanjule, Dilip, Kumar Yadav
{"title":"Synthesis of N-Cinnamoyl dipeptide esters and investigation of their self-assembly leading to Nanorods formation","authors":"Saurabh Shete, Manoj Gavali, M. V. Ramana, Mandar Maduskar, Nanabhau Karanjule, Dilip, Kumar Yadav","doi":"10.56042/ijc.v62i11.1580","DOIUrl":"https://doi.org/10.56042/ijc.v62i11.1580","url":null,"abstract":"Synthesis of novel N-cinnamoyl dipeptide esters have been carried out under solution phase conditions. The synthesized compounds have been characterized by IR, NMR and mass spectrometry. These compounds readily self-assemble to form nanorods. Their morphology have been studied using SEM and TEM.","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"15 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139266179","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
Design, synthesis and antitubercular activity of pyrazole and benzo[d]imidazole clubbed dihydroimidazo[1,2-a]pyrimidinones 吡唑和苯并[d]咪唑偶联二氢咪唑并[1,2-a]嘧啶酮的设计、合成和抗结核活性
4区 化学
INDIAN JOURNAL OF CHEMISTRY Pub Date : 2023-11-17 DOI: 10.56042/ijc.v62i11.1154
{"title":"Design, synthesis and antitubercular activity of pyrazole and benzo[d]imidazole clubbed dihydroimidazo[1,2-a]pyrimidinones","authors":"","doi":"10.56042/ijc.v62i11.1154","DOIUrl":"https://doi.org/10.56042/ijc.v62i11.1154","url":null,"abstract":"","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"30 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139264427","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
The Design, synthesis, characterization and biological evaluation, of some novel (E)-6-(benzyloxy)-2-(4-bromobenzylidene)-7-methylbenzofuran-3(2H)-one derivatives 一些新型(E)-6-(苄氧基)-2-(4-溴亚苄基)-7-甲基苯并呋喃-3(2H)-酮衍生物的设计、合成、表征和生物学评价
4区 化学
INDIAN JOURNAL OF CHEMISTRY Pub Date : 2023-11-17 DOI: 10.56042/ijc.v62i11.1183
{"title":"The Design, synthesis, characterization and biological evaluation, of some novel (E)-6-(benzyloxy)-2-(4-bromobenzylidene)-7-methylbenzofuran-3(2H)-one derivatives","authors":"","doi":"10.56042/ijc.v62i11.1183","DOIUrl":"https://doi.org/10.56042/ijc.v62i11.1183","url":null,"abstract":"","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"55 9","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139262578","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
The One-pot, three-component synthesis of pyrimidine heterocyclic derivatives using reusable zinc ferrite catalyst and molecular docking study 使用可重复使用的锌铁氧体催化剂单锅三组分合成嘧啶杂环衍生物及分子对接研究
4区 化学
INDIAN JOURNAL OF CHEMISTRY Pub Date : 2023-11-17 DOI: 10.56042/ijc.v62i11.2964
{"title":"The One-pot, three-component synthesis of pyrimidine heterocyclic derivatives using reusable zinc ferrite catalyst and molecular docking study","authors":"","doi":"10.56042/ijc.v62i11.2964","DOIUrl":"https://doi.org/10.56042/ijc.v62i11.2964","url":null,"abstract":"","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"44 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139265620","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
EcoScale MCR sustainability to impart rapid access to pyrrolo[1,2-b]pyrazoles scaffolds assisted by recyclable HClO4‧SiO2 heterogeneous catalytic system 在可回收的 HClO4‧SiO2 异相催化系统辅助下，EcoScale MCR 持续性可快速获得吡咯并[1,2-b]吡唑支架
4区 化学
INDIAN JOURNAL OF CHEMISTRY Pub Date : 2023-11-17 DOI: 10.56042/ijc.v62i11.1165
{"title":"EcoScale MCR sustainability to impart rapid access to pyrrolo[1,2-b]pyrazoles scaffolds assisted by recyclable HClO4‧SiO2 heterogeneous catalytic system","authors":"","doi":"10.56042/ijc.v62i11.1165","DOIUrl":"https://doi.org/10.56042/ijc.v62i11.1165","url":null,"abstract":"","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"134 1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139263687","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
A Highly Efficient Route for Synthesis of N-Hydroxymethyl Sumatriptan and Sumatriptan Dimer; Impurity C and H of Anti-migraine drug Sumatriptan 合成 N-羟甲基舒马曲普坦和舒马曲普坦二聚体的高效路线；抗偏头痛药物舒马曲普坦的杂质 C 和 H
4区 化学
INDIAN JOURNAL OF CHEMISTRY Pub Date : 2023-11-17 DOI: 10.56042/ijc.v62i11.5015
{"title":"A Highly Efficient Route for Synthesis of N-Hydroxymethyl Sumatriptan and Sumatriptan Dimer; Impurity C and H of Anti-migraine drug Sumatriptan","authors":"","doi":"10.56042/ijc.v62i11.5015","DOIUrl":"https://doi.org/10.56042/ijc.v62i11.5015","url":null,"abstract":"","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"39 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139266002","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
Computational spectroscopic investigation of the effect of nitrosyl bonding type on molecular properties in iron tetracarbonyl nitrosyl complex 亚硝基键型对铁四羰基亚硝基配合物分子性质影响的计算光谱研究
4区 化学
INDIAN JOURNAL OF CHEMISTRY Pub Date : 2023-10-18 DOI: 10.56042/ijc.v62i10.6180
{"title":"Computational spectroscopic investigation of the effect of nitrosyl bonding type on molecular properties in iron tetracarbonyl nitrosyl complex","authors":"","doi":"10.56042/ijc.v62i10.6180","DOIUrl":"https://doi.org/10.56042/ijc.v62i10.6180","url":null,"abstract":"eq-[Fe(CO)4(NO)]+ (C2v), ax-[Fe(CO)4(NO)]+ (C3v),eq-[Fe(CO)4(NO)]– (Cs) and ax-[Fe(CO)4(NO)]– (Cs) complex ions have been designed for iron tetracarbonyl nitrosyl. Experimental C–O stretching frequencies of the complex with C2v symmetry have been used to determine the optimal computation level. The optimal level for the complexes has been determined as BVP86/LANL2DZ/6-31G(d). Optimized structures of complex ions with C2v, C3v and Cs point groups have been found at the optimal computational level in the gas phase. During the optimization process, it is seen that the eq-[Fe(CO)4(NO)]– complex with Cs symmetry is transformed into the ax-[Fe(CO)4(NO)]– complex with the Cs symmetry. From the bond angles, IR spectra and 13C NMR spectra, it is predicted that the iron atom in each of the complexes is a triangular bipyramidal ligand field. From the C-O stretching frequencies in the carbonyl stretching region and the Fe-C bond force constants, it has been estimated that complex with C2v point group can be used as CO-releasing material (CORM). Optical conductivity (DE), hardness (h), Mulliken electronegativity (c) and electrophilicity index (w) values of the complexes have been calculated from the highest occupied molecular orbital energy (EHOMO) and lowest energy unoccupied molecular orbital energy (ELUMO) values. The calculated values show that the optical conductivity, softness, nucleophilicity index and basicity strength of the complex with Cs point group are higher than those of the other complexes.","PeriodicalId":29765,"journal":{"name":"INDIAN JOURNAL OF CHEMISTRY","volume":"57 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135883163","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
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