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virtual screening of some heterocyclic structures toward novel antibacterial agents
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نویسنده
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hosseini zahra s. ,housaindokht mohammad reza ,razzaghi-asl nima ,miri ramin
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منبع
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journal of the iranian chemical society - 2018 - دوره : 15 - شماره : 3 - صفحه:621 -628
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چکیده
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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.
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کلیدواژه
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antibiotic resistance ,dihydropyridine ,docking ,virtual screening ,in vitro
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آدرس
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ferdowsi university of mashhad, faculty of sciences, department of chemistry, iran, ferdowsi university of mashhad, faculty of sciences, department of chemistry, iran, ardabil university of medical sciences, school of pharmacy, department of medicinal chemistry, iran, shiraz university of medical sciences, medicinal and natural products chemistry research center, iran
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Authors
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