Hypertension has been a significant cause of death due to elevated blood pressure worldwide. The results of molecular docking showed out of selected 40 compounds, chasmanthin (-11.05 kcal/mol), and palmarin (-11.22 kcal/mol) showed strong binding with angiotensin-converting enzyme (ACE) target. The inhibitory action of the selected phytocompounds for ACE protein was also validated by comparing it with the reference drugs, lisinopril (-9.42 kcal/mol), and enalapril (-5.07 kcal/mol). MD simulations study of 100 ns also demonstrated stability of chasmanthin, and palmarin within the active sites of ACE protein. Molecular mechanics generalised born surface area (MMGBSA) analysis of MD trajectories exhibited significant binding of palmarin with ACE (dG Bind= -38.65 ± 2.59 kcal/mol) and chasmanthin (dG Bind= -37.64 ± 2.67 kcal/mol). Drug likeness and pharmacokinetics properties of palmarin and chasmanthin was also found to be permissible, thereby suggesting the use of chasmanthin and palmarin as a novel target inhibitor against ACE protein to combat hypertension.
Keywords: Hypertension; MD simulations; MMGBSA; angiotensin-converting enzyme; molecular docking.