UNVEILING MECHANISTISTIC ANTIHYPERTENSIVES POTENTIAL OF Stachytarpheta jamaicensis (Linn). Vahl: ROLE OF COMPUTER AIDED DRUG DESIGN IN DRUG DISCOVERY

ABSTRACT

Stachytarpheta jamaicensis Linn. is a wild plant from the Verbenanceae family that grows in tropical areas. Its extract was proven to contain secondary metabolite such as flavonoids, phenols, saponins, tannins and terpenoids. This study was aimed at exploring the effectiveness of 3D compounds derived from S. jamaicensis as a drug candidate in the field of medicine. In silico studies using molecular docking was involved on the interaction of the active antihypertensive compounds in S. jamaicensis. The 3D structures of the isolated compounds and the reference compounds ZD7, VFD and LIX (Co-crystalized) were generated using computational docking analysis methods, and their physicochemical properties were evaluated. Computational docking analysis was performed using Autodock Vina integrated into PyRx and visualized using the Discovery Studio Visualizer with data presentation based on docking scores. The results from this study on the best binding affinity score was associated with Friedelin as Angiotensin II receptor type 2 inhibitor with a binding affinity value of -11.4 kcal/mol, Ursolic acid as Angiotensin II receptor type I and Angiotensiongenase inhibitor with a binding affinity value of -10.9 kcal/mol and -10.3 kcal/mol respectively and Leucosceptoside A as aldosterone synthase inhibitor with a binding affinity value of -10.3 kcal/mol. The most active compounds were also tested for druglikeness with Friedelin being the most promising compound. In conclusion, the active constituents of S. jamaicensis elicited a potential affinity to the targeted protein site as a potent antihypertensive agent.