In Silico Study Of Molecular Docking Of Compounds FromMeniran (Phyllanthus Niruri) On Angiotensin Converting Enzyme (Ace) Receptor As Potential Antihypertensive Agents

Abstract

Hypertension is one of the leading non-communicable diseases with increasing prevalence and is a major cause of global mortality. The Angiotensin-Converting Enzyme (ACE) is a primary target in antihypertensive therapy, where its inhibition can help lower blood pressure. Phyllanthus niruri, commonly known as meniran, is known to contain various bioactive compounds with potential as natural antihypertensive agents. This study aims to evaluate the potential of 32 active compounds from Phyllanthus niruri as ACE inhibitor candidates through an in silico approach using Lipinski’s Rule of Five and molecular docking. The compound structures were obtained from the PubChem database and assessed for pharmaceutical feasibility using Lipinski’s Rule. Molecular docking was performed against the ACE enzyme (PDB ID: 1J36) using AutoDock Vina, with lisinopril as the positive control. The results showed that 16 compounds fully met all Lipinski's criteria, while the remaining compounds violated one or two parameters. Docking analysis revealed that 12 compounds exhibited stronger binding affinity than lisinopril (−10.3 kcal/mol), with rutin (−12.0 kcal/mol) and fisetin 4′- glucoside (−11.8 kcal/mol) showing the highest affinities. These findings suggest that several active compounds from Phyllanthus niruri possess promising potential as ACE inhibitors. Although some compounds did not fully comply with Lipinski’s Rule, their high binding affinities still offer significant opportunities for further development as natural oral antihypertensive agents.