Molecular docking of (5E)-3-(2-aminoethyl)-5-(2-thienylmethylene)-1, 3-thiazolidine-2, 4-dione on HIV-1 reverse transcriptase: novel drug acting on enzyme

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Title	Molecular docking of (5E)-3-(2-aminoethyl)-5-(2-thienylmethylene)-1, 3-thiazolidine-2, 4-dione on HIV-1 reverse transcriptase: novel drug acting on enzyme
Authors	Chandrabhan Seniya¹, Ajay Yadav¹, Kuldeep Uchadia¹, Sanjay Kumar², Nitin Sagar³, Priyanka Shrivastava¹, Shilpi Shrivastava¹ & Gulshan Wadhwa⁴*
Affiliation	¹Department of Biotechnology, Madhav Institute of Technology & Science Gwalior – 474005, M. P., India; ²Department of Botany, Nagaland University, Headquarter Lumami, Nagaland- 798601, India; ³Department of Biosciences and Bioengineering, Indian Institute of Technology Bombay, Mumbai-400076; ⁴Apex Bioinformatics Centre, Department of Biotechnology, Ministry of Science and Technology, CGO complex, Lodhi Road, New Delhi – 110 003, India.
Email	gulshan@dbt.nic.in; *Corresponding author
Article Type	Hypothesis
Date	Received June 29, 2012; Accepted July 05, 2012; Published July 21, 2012
Abstract	The study of Human immunodeficiency virus (HIV) in humans and animal models in last 31 years suggested that it is a causative agent of AIDS. This causes serious pandemic public health concern globally. It was reported that the HIV-1 reverse transcriptase (RT) played a critical role in the life cycle of HIV. Therefore, inhibition of HIV-1RT enzyme is one of the major and potential targets in the treatment of AIDS. The enzyme (HIV-1RT) was successfully targeted by non nucleotide reverse transcriptase inhibitors (NNRTIs). But frequent application of NNRTIs led drug resistance mutation on HIV infections. Therefore, there is a need to search new NNRTIs with appropriate pharmacophores. For the purpose, a virtually screened 3D model of unliganded HIV-1RT (1DLO) was explored. The unliganded HIV-1RT (1DLO) was docked with 4-thiazolidinone and its derivatives (ChemBank Database) by using AutoDock4. The best seven docking solutions complex were selected and analyzed by Ligplot. The analysis showed that derivative (5E)-3-(2- aminoethyl)-5-(2- thienylmethylene)-1, 3-thiazolidine-2, 4-dione (CID 3087795) has maximum potential against unliganded HIV-1RT (1DLO). The analysis was done on the basis of scoring and binding ability. The derivative (5E)-3-(2- aminoethyl)-5-(2- thienylmethylene)-1, 3-thiazolidine-2, 4-dione (CID 3087795) indicated minimum energy score and highest number of interactions with active site residue and could be a promising inhibitor for HIV-1 RT as Drug target.
Keywords	HIV-1 reverse transcriptase (RT), Drug Target, ChemBank, AutoDcok4, LIGPLOT
Citation	*Seniya et al.* Bioinformation 8(14): 678-683 (2012)
Edited by	P Shapshak
ISSN	0973-2063
Publisher	Biomedical Informatics
License	This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.