NDLI: Virtual screening of some heterocyclic structures toward novel antibacterial agents

Content Provider	Springer Nature Link
Author	Hosseini, Zahra S. Miri, Ramin Razzaghi Asl, Nima Housaindokht, Mohammad Reza
Copyright Year	2017
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.
Starting Page	621
Ending Page	628
Page Count	8
File Format	PDF
ISSN	1735207X
Journal	Journal of the Iranian Chemical Society
Volume Number	15
Issue Number	3
e-ISSN	17352428
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2017-12-04
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Analytical Chemistry Physical Chemistry Antibiotic resistance Virtual screening Docking Biochemistry Dihydropyridine Inorganic Chemistry In vitro Organic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry

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