In silico docking and ADMET evaluation of bioactive compounds from Phyllanthus niruri and captopril as angiotensin-converting enzyme (ACE) inhibitors for hypertension management

Girbane, Vishal Murlidhar and Kedari, Rasika Ramchandra and Munde, Rushikesh Achut (2025) In silico docking and ADMET evaluation of bioactive compounds from Phyllanthus niruri and captopril as angiotensin-converting enzyme (ACE) inhibitors for hypertension management. International Journal of Science and Research Archive, 14 (1). pp. 423-433. ISSN 2582-8185

This study explores the molecular docking and ADMET properties of bioactive compounds from Phyllanthus niruri and captopril in relation to ACE inhibition for managing hypertension. The five natural compounds, including rutin, gallocatechin, quercitrin, astragalin, and kaempferol, were evaluated for their binding affinities through docking analysis. The results demonstrated that these compounds exhibit strong binding energies, with rutin showing the highest affinity (-9.8 kcal/mol) compared to captopril (-5.5 kcal/mol). ADMET profiling revealed that the natural compounds, particularly rutin and kaempferol, possess favorable pharmacokinetic properties, including high GI absorption and low toxicity. Additionally, while captopril exhibited high protein binding and moderate clearance, the natural compounds presented lower toxicity across various parameters, such as hepatotoxicity and genotoxicity. Overall, these findings suggest that Phyllanthus niruri compounds could serve as promising natural alternatives to captopril for ACE inhibition, offering an improved safety profile and favorable drug-likeness properties.