MOLECULAR DOCKING STUDIES OF PHYTOCONSTITUENTS IDENTIFIED FROM TRADITIONAL MEDICINAL PLANTS FOR PROTEASE AND REVERSE TRANSCRIPTASE TARGETED ANTI-HIV ACTIVITY

The aim of the present study was to identify specific phytoconstituents by in silico molecular docking studies on selected medicinal plants for AIDS which is an autoimmune disorder caused by immunodeficiency virus (HIV). The replication of HIV virus inhibition was studied by the ligand docking result of phytoconstituents such as Calanolide C, Calanolide B, Calanolide A, Buchenavianine, Agastenol, O-Demethyl buchenavianine and Artemisinin on the medicinal plants Callophyllum lanigerum, Buchenavia capitata and Artemisia annua respectively with that of HIV Integrase and HIV Reverse transcriptase. The molecular docking study was carried by using Molegro Virtual Docker and the results were expressed based on the ability of the chemical constituents to bind with the targets given in terms of MolDock score, Rerank score and Hydrogen bond binding energy. Calanolide C and Calanolide E2 have least MolDock score than Buchenavianine, as compared with that of standard anti-HIV drugs such as Indinavir and Saquinavir. According to the docking studies, least MolDock score have high anti-HIV activity and phytoconstituents from Callophyllum lanigerum predicted for better anti-HIV activity through molecular docking studies. [Article No. 184] doi:10.21276/bpr.2024.14.1.4