Active site binding interactions of Î²-carboline derivative for HIV reverse transcriptase, protease and integrase

Prabha Garg; Rajender Kumar

doi:http://dx.doi.org/10.9735/0975-4423.2.2.51-55

Active site binding interactions of Î²-carboline derivative for HIV reverse transcriptase, protease and integrase

Prabha Garg¹*, Rajender Kumar²
¹Computer Centre, National Institute of Pharmaceutical Education and Research (NIPER), SAS Nagar, Mohali, India
²Computer Centre, National Institute of Pharmaceutical Education and Research (NIPER), SAS Nagar, Mohali, India
* Corresponding Author : prabhagarg@niper.ac.in

Received : - Accepted : - Published : 21-12-2010
Volume : 2 Issue : 2 Pages : 51 - 55
Int J Drug Discov 2.2 (2010):51-55
DOI : http://dx.doi.org/10.9735/0975-4423.2.2.51-55

Keywords : Î²-carboline derivative, HIV, Reverse transcriptase, Integrase, Protease
Conflict of Interest : None declared

Cite - MLA : Prabha Garg and Rajender Kumar "Active site binding interactions of Î²-carboline derivative for HIV reverse transcriptase, protease and integrase." International Journal of Drug Discovery 2.2 (2010):51-55. http://dx.doi.org/10.9735/0975-4423.2.2.51-55

Cite - APA : Prabha Garg, Rajender Kumar (2010). Active site binding interactions of Î²-carboline derivative for HIV reverse transcriptase, protease and integrase. International Journal of Drug Discovery, 2 (2), 51-55. http://dx.doi.org/10.9735/0975-4423.2.2.51-55

Cite - Chicago : Prabha Garg and Rajender Kumar "Active site binding interactions of Î²-carboline derivative for HIV reverse transcriptase, protease and integrase." International Journal of Drug Discovery 2, no. 2 (2010):51-55. http://dx.doi.org/10.9735/0975-4423.2.2.51-55

Copyright : © 2010, Prabha Garg and Rajender Kumar, Published by Bioinfo Publications. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution and reproduction in any medium, provided the original author and source are credited.

Abstract

Recently Anti-HIV activity of Î²-carboline derivatives is reported. The highly active compound 1-Formyl-beta-carboline-3-carboxylic acid methyl ester which has anti-HIV activity (IC50 = 2.9 Î¼M) was docked into the active sites of HIV reverse transcriptase (RT), integrase (IN) and protease (PR). The compound was showing good binding energy score and binding interactions with RT as compared to PR and IN after comparison of docking results. The compound showed two H bonding interactions with Lys103 residue and good binding free energy score -8.63 Kcal/mol at temperature 298.15 K for HIV RT protein.

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