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Computer based screening for novel inhibitors against V. cholerae | 677
Drug Designing: Open Access

Drug Designing: Open Access
Open Access

ISSN: 2169-0138

+44 1223 790975

Computer based screening for novel inhibitors against V. cholerae using NCI diversity set-II and ZINC natural products database


International Conference and Exhibition on Computer Aided Drug Design & QSAR

October 29-31, 2012 DoubleTree by Hilton Chicago-North Shore, USA

Bijendra Khadka, Shakhinur Islam Mondol, Prodip Kumar Roy and Razia Sultana

Accepted Abstracts: Drug Design

Abstract :

Cholera is a serve diarrheal disease that remains a major health risk in developing countries. As a causative agent of Cholera, the bacterium Vibrio cholerae remains responsible for significant morbidity and mortality worldwide. The emergence and spread of multi-drug resistance Vibrio cholerae strains during past two decades is now a major problem in the treatment of cholera and have created the urgent need for the development of novel therapeutic agents. Targeting transcriptional factor is now a novel approach to tackle the development of multi-drug resistance strain. In the recent year virtual high throughput screening has emerged as widely accepted powerful technology in the identification of novel and diverse lead. This study provides new insight to the search for new potent and selective inhibitors which still remains necessary to avoid the risk of possible resistance and reduce toxicity and side effects of currently available Cholera drugs. The publication of a high resolution X-ray structure of V. cholerae ToxT has open the way to the structure based virtual screening to identify new small molecular inhibitors different form all known ToxT inhibitors. In this study we have performed structural base virtual screening approach using NCI diversity set-II and ZINC NPs database to look for novel inhibitor of ToxT and proposed sixteen candidate compounds with high scoring function. Thus from complex scoring and binding ability it is elucidated that these compound could be the promising inhibitors or could be developed as novel lead compound for drug design yet pharmacological studies have to conform it.

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