MOLECULAR DOCKING AND MOLECULAR DYNAMICS STUDIES OF QUASSINOIDS AS HIV-1 TAT INHIBITORS

TAT (Trans-activator-Transcription Protein) is a viral protein encoded by the TAT gene in HIV-1-which is a lethal subtype of HIV (Human immunodeficiency Virus). It is vital for transcription of the viral genome. Previous studies show that in Human, TAT is a toxin-producing protein allowing cell death in obtained from QSAR studies, best quassinoid compounds were used to find the highest binding affinity compound by performing normal T-cells. Thereafter allows for progression towards AIDS (Acquired immunodeficiency syndrome). Traditionally, herbal medicines have played a vital role in the treatment of many diseases and ailments. Likewise, Quassinoids from the plant family Simaroubacaea, possess insecticidal, antimalarial and anticancer properties. Although studies have been conducted to find anti-HIV activities against other HIV-1 proteins, there are no traces of studies against Trans-activator-Transcription protein (1JFW). The main objective of this study is to find an efficacious inhibitor against a synthetic HIV TAT protein (PDB- IJFW). After a thorough literature survey, the molecular and biological activity of quassinoid phytoconstituents has been recorded for QSAR (Quantitative structure-activity relationship) studies. Based on the results obtained from QSAR studies, best quassinoid compounds were used to find the highest binding affinity compound by performing docking analysis. Finally, the best compound with the highest binding affinity along with its measurement has been viewed in PYMOL. Furthermore, the aforementioned results from the docking studies were used to perform molecular dynamics simulation to confirm the efficiency of the compound against HIV-1.