Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


Computational Studies of HIV-1 Integrase and its Inhibitors

Author(s): Nadtanet Nunthaboot, Somsak Pianwanit, Vudhichai Parasuk, Sirirat Kokpol, James M. Briggs.


Integration of the genome of the human immunodeficiency virus (HIV) into that of the host genome is catalyzed by HIV integrase (IN) and is an essential step in HIV-1 life cycle. Therefore, drug discovery efforts have been undertaken to identify selective IN inhibitors with the goal of improving the outcome of AIDS therapy using Highly Active Anti Retroviral Therapy (HAART). As computational technology has grown rapidly and is increasingly being used worldwide to accelerate the drug discovery processes, the aim of this review is to summarize the applications of the computer-aided drug design (CADD) techniques to HIV-1 IN and its inhibitors. The following applications are emphasized, including two- and three-dimensional quantitative structure activity relationships (2D/3D-QSAR), pharmacophore modeling, database searching, molecular docking, molecular dynamics simulations, and de novo methodologies.

Keywords: HIV-1 integrase, CADD, QSAR docking, molecular dynamics simulations, de novo pharmacophore modeling

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Article Details

Year: 2007
Page: [160 - 190]
Pages: 31
DOI: 10.2174/157340907781695459
Price: $58