Identification of human immunodeficiency virus -1 E protein-targeting lead compounds by pharmacophore based screening.

ABSTRACT:

Objectives

To identify potential compounds by seeking the knowledge of molecular interactions between human immunodeficiency virus (HIV) glycoprotein (gp) 120 protein and anti-HIV drug (BMS-488043).

Methods

This study is a computational structure-based drug design study, carried out at University of Taif, Saudi Arabia and African Genome Centre (AGC), Mohammed VI Polytechnic University, Benguerir, Morocco from January 2021 to March 2022. Initially, using the docked structure of gp120 with BMS-488043, a structure-based pharmacophore model was created. The generated model was utilized for virtual screening of the ZINC and ChemBridge database in order to identify hit compounds. To further assess the time-dependent stability of the selected complexes, computer simulation was perf

SUBMITTER: Almehmadi MM 

PROVIDER: S-EPMC9994525 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature