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



Chandrabhan Seniya1, Ajay Yadav1, Kuldeep Uchadia1, Sanjay Kumar2, Nitin Sagar3, Priyanka Shrivastava1, Shilpi Shrivastava1 & Gulshan Wadhwa4*



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; *Corresponding author


Article Type




Received June 29, 2012; Accepted July 05, 2012; Published July 21, 2012


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.



HIV-1 reverse transcriptase (RT), Drug Target, ChemBank, AutoDcok4, LIGPLOT



Seniya et al. Bioinformation 8(14): 678-683 (2012)

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P Shapshak






Biomedical Informatics



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