Title

Computational screening of inhibitors for HIV-1 integrase using a receptor based pharmacophore model

Authors

Janani Jaganatharaja & Ragul Gowthaman*

Affiliation

Department of Bioinformatics, School of Chemical and Biotechnology,Shanmugha Arts Science Technology & Research Academy (SASTRA), Deemed University, Tanjore, Tamilnadu, India.

E-mail*

ragul@bioinfo.sastra.edu; * Corresponding author

Article Type

Hypothesis

Date

received February 26, 2006; accepted March 8, 2006; published online March 26, 2006

The HIV (human immuno-deficiency virus) integrase has a crucial role in viral replication. Moreover, it has no cellular homologue in humans. Hence, it is considered as an attractive drug target. Many inhibitors against the integrase protein has been designed and discussed. The Y-3 inhibitor (4-acetyl amino-5-hydroxy naphthalene - 2, 7- disulfonic acid) is already known to inhibit HIV-1 integrase. However, it is not suitable as a drug like candidate due to its high cyto-toxicity. In this report, a pharmacophore model for HIV integrase is described using the already known Y-3 inhibitor binding site. Fourteen compounds chemically related to the Y-3 inhibitor were generated using the described pharmacophore model and reported. Subsequent computational analysis showed that these compounds have interactions with the Y3 binding site and their possible utility as an integrase inhibitor is discussed.

Keywords

integrase; Y3 inhibitor; docking; chemical compounds

Citation

Jaganatharaja & Gowthaman, Bioinformation 1(4): 112-117 (2006)

Edited by

N. Srinivasan

ISSN

0973-2063

Publisher

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.