Discovery of Novel HIV Protease Inhibitors Using Modern Computational Techniques.

ABSTRACT: The human immunodeficiency virus type 1 (HIV-1) has continued to be a global concern. With the new HIV incidence, the emergence of multi-drug resistance and the untoward side effects of currently used anti-HIV drugs, there is an urgent need to discover more efficient anti-HIV drugs. Modern computational tools have played vital roles in facilitating the drug discovery process. This research focuses on a pharmacophore-based similarity search to screen 111,566,735 unique compounds in the PubChem database to discover novel HIV-1 protease inhibitors (PIs). We used an in silico approach involving a 3D-similarity search, physicochemical and ADMET evaluations, HIV protease-inhibitor prediction (IC₅₀/percent inhibition), rigid receptor-molecular docking studies, binding free energy calcu

SUBMITTER: Okafor SN 

PROVIDER: S-EPMC9603388 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature