{"title":"取代苯并香豆素衍生物:合成、表征、生物活性及与ADME的分子对接研究","authors":"Megha G.V., Y. Bodke, S. H., M. N. Joy","doi":"10.15826/chimtech.2022.9.4.19","DOIUrl":null,"url":null,"abstract":"Herein, an efficient and convenient method for the synthesis of 4-(substitutedphenyl)-1,2-dihydro-2-oxo-6-(2-oxo-2H-benzo[g]chromen-3-yl)pyridine-3-carbonitrile derivatives have been reported using ammonium acetate as catalyst. The structures of synthesized compounds were confirmed using FT-IR, 1H, 13C-NMR and LC-MS spectroscopic techniques. The synthesized compounds have been evaluated for antibacterial activity against bacterial strains by agar diffusion method at different concentrations. Further, all the targeted compounds were screened for anti-oxidant and anti-cancer studies by DPPH and MTT assay methods at different concentrations. Compound 4b displayed good antioxidant and anticancer (against MCF-7 cell line) activity. Further, the binding capability for the synthesized compounds (4a–j) was analyzed by molecular docking studies using human peroxiredoxin 5 (PDB ID: 1HD2) and P38 MAP kinase (PDB ID: 1OUK) protein. Further, the physicochemical properties were analysed from ADME studies respectively.","PeriodicalId":9964,"journal":{"name":"Chimica Techno Acta","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2022-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"Substituted benzocoumarin derivatives: synthesis, characterization, biological activities and molecular docking with ADME studies\",\"authors\":\"Megha G.V., Y. Bodke, S. H., M. N. Joy\",\"doi\":\"10.15826/chimtech.2022.9.4.19\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Herein, an efficient and convenient method for the synthesis of 4-(substitutedphenyl)-1,2-dihydro-2-oxo-6-(2-oxo-2H-benzo[g]chromen-3-yl)pyridine-3-carbonitrile derivatives have been reported using ammonium acetate as catalyst. The structures of synthesized compounds were confirmed using FT-IR, 1H, 13C-NMR and LC-MS spectroscopic techniques. The synthesized compounds have been evaluated for antibacterial activity against bacterial strains by agar diffusion method at different concentrations. Further, all the targeted compounds were screened for anti-oxidant and anti-cancer studies by DPPH and MTT assay methods at different concentrations. Compound 4b displayed good antioxidant and anticancer (against MCF-7 cell line) activity. Further, the binding capability for the synthesized compounds (4a–j) was analyzed by molecular docking studies using human peroxiredoxin 5 (PDB ID: 1HD2) and P38 MAP kinase (PDB ID: 1OUK) protein. Further, the physicochemical properties were analysed from ADME studies respectively.\",\"PeriodicalId\":9964,\"journal\":{\"name\":\"Chimica Techno Acta\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-11-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chimica Techno Acta\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.15826/chimtech.2022.9.4.19\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"Materials Science\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chimica Techno Acta","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.15826/chimtech.2022.9.4.19","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"Materials Science","Score":null,"Total":0}
Substituted benzocoumarin derivatives: synthesis, characterization, biological activities and molecular docking with ADME studies
Herein, an efficient and convenient method for the synthesis of 4-(substitutedphenyl)-1,2-dihydro-2-oxo-6-(2-oxo-2H-benzo[g]chromen-3-yl)pyridine-3-carbonitrile derivatives have been reported using ammonium acetate as catalyst. The structures of synthesized compounds were confirmed using FT-IR, 1H, 13C-NMR and LC-MS spectroscopic techniques. The synthesized compounds have been evaluated for antibacterial activity against bacterial strains by agar diffusion method at different concentrations. Further, all the targeted compounds were screened for anti-oxidant and anti-cancer studies by DPPH and MTT assay methods at different concentrations. Compound 4b displayed good antioxidant and anticancer (against MCF-7 cell line) activity. Further, the binding capability for the synthesized compounds (4a–j) was analyzed by molecular docking studies using human peroxiredoxin 5 (PDB ID: 1HD2) and P38 MAP kinase (PDB ID: 1OUK) protein. Further, the physicochemical properties were analysed from ADME studies respectively.