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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
HIV-1 integrase pharmacophore model derived from diverse classes of inhibitors
Gabriela Iurcu Mustata1, Alessandro Brigo, James M Briggs
1Department of Biology and Biochemistry, University of Houston, Houston, TX 77204-5001, USA.
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.
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