غربالگری مجازی برخی از ساختارهای هتروسیکلی به عنوان آنتی میکروبیال جدید

حسینی, زهرا and حسین دخت, محمدرضا and رزاقی اصل, نیما and میری, رامین (1396) غربالگری مجازی برخی از ساختارهای هتروسیکلی به عنوان آنتی میکروبیال جدید. Journal of the Iranian Chemical Society ــ 15 (3). pp. 621-628. شاپا 1735-207X

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Official URL: https://link.springer.com/article/10.1007/s13738-0...


Virtual screening of some heterocyclic structures toward novel antibacterial agents

English Abstract

Infectious diseases and their treatment are among the most important issues in global health and economy. Moreover, increasing prevalence of antibiotic-resistant pathogenic bacteria necessitates the considerable need for discovering new drugs. Some heterocyclic structures with dihydropyridine (DHP) scaffold have been reported as antimicrobial agents. Herein, we report a structure-based virtual screening of a pool of 3,5-disubstituted DHPs and a post-analysis of virtual hits through in vitro antibacterial assessment. Four top-ranked DHP structures (6a–d) were found to interact with the relevant target active sites and exhibited superior stereoelectronic features within their enzyme inhibition. Selected compounds were synthesized and assessed for their antibacterial activity via microdilution method. Results of this study represented a significant application of multi-step virtual screening strategy in identifying privileged DHP structures as good starting points for further developments toward more potent antibacterial agents.

Item Type:Article
زبان سند : انگلیسی
نویسنده اول :زهرا حسینی
نویسنده مسئول :محمدرضا حسین دخت
نویسنده :نیما رزاقی اصل
نویسنده :رامین میری
Additional Information:IF: 1.742 Indexed in: ISI, Scopus
کلیدواژه ها (انگلیسی):Antibiotic resistance, Dihydropyridine, Docking, Virtual screening, In vitro
Subjects:QV pharmacology > QV 744 Medicinal Chemistry
Divisions:School of Pharmacy > Department of Medicinal Chemistry
ID Code:9485
Deposited By: Mrs sepideh Dashti
Deposited On:21 Sep 1396 08:00
Last Modified:05 Dec 1400 08:38

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