HIV-1 integrase pharmacophore model derived from diverse classes of inhibitors

Gabriela Iurcu Mustata; Alessandro Brigo; James M Briggs

doi:10.1016/j.bmcl.2004.01.027

HIV-1 integrase pharmacophore model derived from diverse classes of inhibitors

Bioorg Med Chem Lett. 2004 Mar 22;14(6):1447-54. doi: 10.1016/j.bmcl.2004.01.027.

Authors

Gabriela Iurcu Mustata¹, Alessandro Brigo, James M Briggs

Affiliation

¹ Department of Biology and Biochemistry, University of Houston, Houston, TX 77204-5001, USA.

PMID: 15006380
DOI: 10.1016/j.bmcl.2004.01.027

Abstract

A three-dimensional pharmacophore model has been generated for HIV-1 integrase (HIV-1 IN) from known inhibitors. A dataset consisting of 26 inhibitors was selected on the basis of the information content of the structures and activity data as required by the catalyst/HypoGen program. Our model was able to predict the activity of other known HIV-1 IN inhibitors not included in the model generation, and can be further used to identify structurally diverse compounds with desired biological activity by virtual screening.

Publication types

Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, P.H.S.
Validation Study

MeSH terms

HIV Integrase / metabolism*
HIV Integrase Inhibitors / chemistry*
HIV Integrase Inhibitors / metabolism*
Models, Molecular*

Substances

HIV Integrase Inhibitors
HIV Integrase

Grants and funding

GM56553/GM/NIGMS NIH HHS/United States