Pub Date : 2023-11-17DOI: 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}
Pub Date : 2023-11-17DOI: 10.56042/ijc.v62i11.2900
Sadasivam Shilpa D, Thirumoorthy
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.
{"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}
Pub Date : 2023-11-17DOI: 10.56042/ijc.v62i11.1580
Saurabh Shete, Manoj Gavali, M. V. Ramana, Mandar Maduskar, Nanabhau Karanjule, Dilip, Kumar Yadav
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.
新型 N-肉桂酰二肽酯的合成是在溶液相条件下进行的。通过红外光谱、核磁共振和质谱对合成的化合物进行了表征。这些化合物很容易自组装形成纳米棒。使用 SEM 和 TEM 对它们的形态进行了研究。
{"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}
Pub Date : 2023-11-17DOI: 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}
Pub Date : 2023-11-17DOI: 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}
Pub Date : 2023-11-17DOI: 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}
Pub Date : 2023-10-18DOI: 10.56042/ijc.v62i10.6180
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.
{"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}
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