T. Chaban, M. Arshad, L. Kostyshyn, I. Drapak, V. Matiychuk
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引用次数: 0
摘要
我们报道了新型2-(1-烯丙基-1 H -四唑-5-基磺酰)- n -芳基乙酰酰胺的有效合成、分子对接和抗菌性能。使用AutoDock-tools-1.5.6软件对合成的所有化合物与羊毛甾醇14-a-去甲基化酶(PDB: 1EA1)进行分子对接研究,记录h键的大小和结合亲和力。通过分子对接的方法对5株细菌(大肠埃希菌、肺炎克雷伯菌、鲍曼不动杆菌、铜绿假单胞菌、金黄色葡萄球菌)和2株真菌(白色念珠菌和新型隐球菌)进行体外抗菌活性测试。结果表明,该系列化合物具有中等抑菌潜力和较高的抑菌潜力。因此,研究这些化合物将是进一步药物开发和药物优化的一个有价值的起点
SYNTHESIS, MOLECULAR DOCKING AND ANTIMICROBIAL ACTIVITIES 2-(1-ALLYL-1H-TETRAZOL-5-YLSULFANYL)-N-(ARYL)ACETAMIDES
We reported an effective synthesis, molecular docking and antimicrobial properties of novel 2-(1-allyl-1 H -tetrazol-5-ylsulfanyl)-N-arylacetamides. The molecular docking studies were performed for all the synthesized compounds against lanosterol 14-a-demethylase (PDB: 1EA1), using AutoDock-tools-1.5.6 and recorded the extent of H-bonding and the binding affinities. The preselected compounds via molecular docking were further tested for in vitro antimicrobial activity against five bacterial strains ( Escherichia coli, Klebsiella pneumoniae, Acinetobacter baumannii, Pseudomonas aeruginosa, Staphylococcus aureus ) and two fungal strains ( Candida albicans and Cryptococcus neoformans ). It was observed that the compounds of this series possessed moderate antibacterial potential and high antifungal potential. Therefore studying these compounds will be a valuable starting point for further drug development and drug optimization