MOLECULAR DESIGN OF HIV-1 INTEGRASE INHIBITORS

University Of California San Diego, La Jolla CA

Investigators

Linked publications & trials

Abstract

Although compounds designed by computer-aided drug design (CADD) have been successfully used in the clinic, drug design efforts on HIV-1 IN inhibitors have almost exclusively relied on classic medicinal chemistry techniques. With the recent availability of high quality structures of the catalytic domain of HIV-1 IN, computer-aided drug design studies are becoming feasible. The long-tern goal of this research project is the computer-aided design of lead compounds for inhibition of HIV-1 integrase, the newest enzymatic target for AIDS therapeutics. Two specific aims to be addressed in this proposed work are: 1) Identify binding sites for inhibitors and obtain computational models of complexes of HIV-1 integrase catalytic domain with inhibitors. 2) Search for potential leads based on the models created in the first part of the project and refine good leads with more sophisticated methods.