Structure-based virtual screening, ADMET profiling, and molecular dynamics simulation studies on HIV-1 protease for identification of active phytocompounds as potential anti-HIV agents

HIV-1 protease (HIV-pr) acts as the most promising drug target commonly used for anti-HIV therapy. However, efficiency of inhibitors (PIs) has been greatly reduced by mutations assisted resistance. Because richness and greatest diversity plants, current study aims at exploring phytocompounds PIs with potential inhibitory properties against HIV-pr through multi-faceted in silico tactics. Virtually screened (Epicatechin, Epigallocatechol, D-Catechin, Afrormosin Afzelechin) were employed via docking to WT I50V mutant. Molecular dynamics complexed 50 ns trajectory expose that nominated can efficiently bind active site control flap dynamics. The relative binding free energies five both mutant calculated MM-GBSA method. increased affinity was witnessed (except AFZ), on account robust binding, which may be primarily accredited due upsurge ΔEele ΔEvdw, might well acclimatised PIs. Overall, this led identification hit compounds like Epigallocatechol favourable pharmacokinetic I50 V lead discovery new drugs HIV-pr.