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Sowmiya P¹, Revathi G¹, Girija K¹

¹Department of Pharmaceutical Chemistry, College of Pharmacy, Mother Theresa Post Graduate and Research Institute of Health Sciences, (A Govt. of Puducherry Institution), Puducherry, 605006, India.

Current drug discovery technologies

|February 20, 2025

概括

新型氧醇衍生物显示出作为新的抗菌剂的前景. 虚拟查确定了针对重要细菌酶的强效化合物,顶级候选人在模拟中显示稳定性.

科学领域:

药用化学医学化学
计算机化药物发现技术
抗微生物耐药性抗微生物耐药性

背景情况:

抗菌素耐药性 (AMR) 构成了全球严重的健康威胁,预计到2050年,每年将导致1000多万死亡.
迫切需要新的治疗剂和策略来对抗耐药细菌感染.

研究的目的:

通过虚拟选新型3-替代-2-oxindole衍生物来检测潜在的抗菌活性.
为了识别具有高结合亲和力的化合物,对参与病原体生存的重要细菌酶.

主要方法:

使用AutoDock Vina设计并虚拟选了120种新型氧醇衍生物,用于对抗甲基-tRNA合成酶 (1PFV) 和氨基-tRNA合成酶 (1JIL).
使用瑞士ADME对ADME特性进行过的顶部化合物,并使用pkCSM和OSIRIS Property Explorer评估毒性和药物相似性.

主要成果:

对接分析显示,对4 (-10.1 Kcal/mol) 和6 (-10.0 Kcal/mol) 的化合物具有很高的结合亲和力,超过了像环素 (-9.3 Kcal/mol) 这样的标准.
分子动力学 (MD) 模拟证实了最有效的化合物的稳定性.

结论:

新型氧醇衍生物具有显著的潜力,可以作为抗菌药物.
化合物4显示出优异的in silico特性,需要进一步的合成和体外评估其抗微生物疗效.

关键词:

模拟ADMET属性和分子动力学.药物耐药性药物耐药性药物耐药性抗微生物向酶的抗微生物向酶.分子对接的分子对接.虚拟选虚拟选虚拟选

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