IN SILICO AND PHARMACOKINETIC EVALUATION OF PLANT-DERIVED NATURAL COMPOUNDS FOR ANTI-HYPERTENSIVE POTENTIAL

Dr. M. Rajasekaran*, P. Madhumitha, R. Kaviya Priya, S. Kavya Priya, K. Kiran Kumar, M. Krishnamoorthy

Natural products have long been recognized as a valuable source of therapeutic compounds for treating various human ailments. This study focuses on the anti-hypertensive potential of 13 plant-derived natural compounds. Using in-silico molecular docking via AutoDock software, we evaluated the interaction and binding affinity of these compounds with the Angiotensin-Converting Enzyme (ACE) protein. The compounds, including Allicin, Apigenin, Catechin, Charatin, Crocetin, Cyanidine, Luteolin, Prednisone, Quercetin, Resveratrol, Vitamin C, Withanolides, and Myricetin, demonstrated notable activity against ACE, suggesting their potential as lead molecules for ACE inhibition. The study identified ASP 415(A) and LYS 454(A) as key residues contributing to the protein-ligand interaction. Moreover, Osiris calculations indicated that compounds such as Catechin, Charatin, Crocetin, Cyanidine, Luteolin, Vitamin C, and Withanolides adhered to Lipinski’s Rule of Five, indicating favorable drug-like properties and low toxicity. Comparative docking analysis revealed that these compounds are more promising than standard anti-hypertensive drugs like Enalapril and Lisinopril. These findings provide valuable insights for the design and development of new ACE inhibitors to combat hypertension.