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International Journal of Computational Bioinformatics and In Silico Modeling
2014: Volume-3 Issue-5
ISSN: 2320-0634

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ABSTRACT   REFERENCES  
International Journal of Computational Bioinformatics and In Silico Modeling 3(5) 2014: 497-501

In Silico Screening for Novel Inhibitors of Invasion Protein Antigen IpaD of Shigella flexneri - an agent of Shigellosis



Alam Md. Jahangir and Roy Tithi*

Department of Genetic Engineering and Biotechnology, Shahjalal University of Science and Technology, Sylhet 3114; Bangladesh.

* Corresponding Author

ABSTRACT

Shigellosis is a most common disease of developing to industrialized countries with its most spreadable, contractable agent Shigella flexneri. It uses type three secretion system for invasion composed of a needle, and a needle tip protein ipaD which is responsible for the proper translocation of ipaB/ipaC complex forming a pore on the host cell membrane, causing host cell apoptosis. The ipaD is a potential drug target for shigellosis; this study has carried out by fixed-protein flexible-ligand based screening for inhibitor design. Protein model was built using Modeller and mutual interaction between protein and ligand was evaluated using AutoDockVina. Five potential ligands analyzed for each of the three active site of this needle-tip protein. Analyzing the binding energy, physicochemical properties and interaction pattern, ZINC13298260 and ZINC34037183 are considerably two good inhibitors. This theorized study proposes these ligands as potential therapeutics against shigellosis.

 


Copyright © 2014 | AIZEON publishers | All rights reserved

 

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Citation: Alam Md. Jahangir and Roy Tithi (2014). In Silico Screening for Novel Inhibitors of Invasion Protein Antigen IpaD of Shigella flexneri - an agent of Shigellosis. Int J Comput Bioinfo In Silico Model 3(5): 497-501

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