{"title":"Antimicrobial screening and molecular docking of synthesized 4,6-di(1H-indol-3-yl)-1,6-dihydropyrimidin-2-amine","authors":"","doi":"10.1016/j.ipha.2024.01.002","DOIUrl":null,"url":null,"abstract":"<div><p>A variety of medicinal compounds, including 4,6-di(1H-indol-3-yl)-1,6-dihydropyrimidin-2-amine, were synthesized through a single-step, multicomponent, stepwise reaction. In this reaction, a mixture of 1H-indole-3-Carbaldehyde, 1-(1H-indol-3-yl) ethanone and guanidine nitrate in ethanol was refluxed. The synthesized compounds were characterized using <sup>1</sup>H NMR and <sup>13</sup>C NMR studies and their antimicrobial activities against <em>Escherichia coli, Staphylococcus aureus, Aspergillus niger</em> and <em>Aspergillus flavus</em> were evaluated. Molecular docking analysis revealed specific amino acid residues (LEU704, GLY708, LEU707, GLN711, MET749, PHE764, VAL746, MET787, MET745, LEU873, HIS874, VA; 903, MET742, ILE898, MET895, ILE899, TRP741, THR877, P HE 876, LEU701, MET780) are involved in the interaction between androgen receptor and ligand. The optimal interaction and docking score were observed (7.0 kcal/mol).</p></div>","PeriodicalId":100682,"journal":{"name":"Intelligent Pharmacy","volume":"2 4","pages":"Pages 571-577"},"PeriodicalIF":0.0000,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2949866X24000029/pdfft?md5=c195c01359cdcf0d88ff908c9732fa77&pid=1-s2.0-S2949866X24000029-main.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Intelligent Pharmacy","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2949866X24000029","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
A variety of medicinal compounds, including 4,6-di(1H-indol-3-yl)-1,6-dihydropyrimidin-2-amine, were synthesized through a single-step, multicomponent, stepwise reaction. In this reaction, a mixture of 1H-indole-3-Carbaldehyde, 1-(1H-indol-3-yl) ethanone and guanidine nitrate in ethanol was refluxed. The synthesized compounds were characterized using 1H NMR and 13C NMR studies and their antimicrobial activities against Escherichia coli, Staphylococcus aureus, Aspergillus niger and Aspergillus flavus were evaluated. Molecular docking analysis revealed specific amino acid residues (LEU704, GLY708, LEU707, GLN711, MET749, PHE764, VAL746, MET787, MET745, LEU873, HIS874, VA; 903, MET742, ILE898, MET895, ILE899, TRP741, THR877, P HE 876, LEU701, MET780) are involved in the interaction between androgen receptor and ligand. The optimal interaction and docking score were observed (7.0 kcal/mol).
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