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Journal of Bioinformatics and Research 1(4) 2012: 50-54

Screening ZINC database for novel HIV-1 reverse transcriptase Inhibitors


PVRD Prasada Rao1* and A Govardhan2

1Professor and Head of Department in Computer Science, Lingayas Institute of Management and Technology, Vijayawada, Andhra
Pradesh, India.
2Professor and Director of Evaluation, JNTU Hyderabad, Andhra Pradesh, India.

* To whom correspondence should be addressed. Email: pvrdprasad@gmail.com

ABSTRACT

Human immunodeficiency virus (HIV) is a retrovirus that causes acquired immunodeficiency syndrome. HIV-1 reverse transcriptase (RT) is a multifunctional enzyme that copies the RNA genome of HIV-1 into DNA. The dipyridodiazepinone Nevirapine is a potent and highly specific inhibitor of the reverse transcriptase (RT) from human immunodeficiency virus type 1 (HIV-1). It is a member of an important class of non-nucleoside drugs. In this paper, we report virtual screening analysis of HIV-RT from PDB database versus chemical compounds from ZINC database using eHiTS software. Using molecular constraint search, 884 ligands were extracted and docking analysis resulted in 59 best hits. Based on binding compatibilities with receptor, top three molecules (ZINC04923148, ZINC05442451 and ZINC04923002) were reported as possible novel HIV-RT inhibitors.

Copyright © 2012 | AIZEON publishers | All rights reserved

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Citation: Prasada Rao PVRD and Govardhan A (2012). Screening ZINC database for novel HIV-1 reverse transcriptase Inhibitors. Journal of Bioinformatics and Research 1(4): 50-54

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