Journal of the Iranian Chemical Society, ( ISI ), Volume (15), No (3), Year (2018-1) , Pages (621-628)

Title : ( Virtual screening of some heterocyclic structures toward novel antibacterial agents )

Authors: zahraalsadat hosseini , Mohammad Reza Housaindokht , Nima Razzaghi-Asl , Ramin Miri ,

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Infectious diseases and their treatment are among the most important issues in global health and economy. Moreover, increasing prevalence of antibioticresistant 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.


, Antibiotic resistance, Dihydropyridine, Docking, Virtual screening, In vitro
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author = {Hosseini, Zahraalsadat and Housaindokht, Mohammad Reza and Nima Razzaghi-Asl and Ramin Miri},
title = {Virtual screening of some heterocyclic structures toward novel antibacterial agents},
journal = {Journal of the Iranian Chemical Society},
year = {2018},
volume = {15},
number = {3},
month = {January},
issn = {1735-207X},
pages = {621--628},
numpages = {7},
keywords = {Antibiotic resistance; Dihydropyridine; Docking; Virtual screening; In vitro},


%0 Journal Article
%T Virtual screening of some heterocyclic structures toward novel antibacterial agents
%A Hosseini, Zahraalsadat
%A Housaindokht, Mohammad Reza
%A Nima Razzaghi-Asl
%A Ramin Miri
%J Journal of the Iranian Chemical Society
%@ 1735-207X
%D 2018