MOLECULAR DOCKING ANALYSIS OF NATURAL PRODUCTS FROM Centella asiatica FOR INHIBITION OF RENIN

• Published in: Rasāyan journal of chemistry 2023-04, Vol.16 (2), p.557-564
• Main Authors: R.Y. Eff, Aprilita, L. Ayu, Ika, Eden, Y., T. Rahayu, Sri, Gita, Putu, W.M., Maya
• Format: Article
• Language: English
• ISSN: 0974-1496; 0974-1496
• DOI: 10.31788/RJC.2023.1628140

Renin inhibitors derived from natural ingredients often belong to the saponin or polyphenol chemical class. Pegagan (Centella asiatica) is a natural plant in Indonesia that contains saponins and polyphenols. The active compounds of Pegagan include asiaticoside, madasiatic acid, madecassoside, madecassic acid, and asiatic acid. This study investigates the possible renin-inhibitory properties of phytochemicals from Centella asiatica using in-silico molecular docking. Using AutoDock v4.2.6, up to five C. asiatica compounds were docked with 2V0Z Renin with Inhibitor 10 (Aliskiren) in human subjects (Homo sapiens 6LU7). These compounds included asiaticoside, madasiatic acid, madecassoside, madecassid acid, and asiatic acid. SwissADME was used to evaluate these drugs' pharmacokinetic characteristics. The molecular docking results of 5 test ligands obtained affinity energy values from -8.7 kcal/mol to -10.4 kcal/mol. In contrast, the affinity energy value for the comparison ligand (aliskiren) is -9.0 kcal/mol. Madecasosside has an affinity energy value of -10.4 kcal/mol, asiaticoside of -9.6 kcal/mol and asiatic acid of -9.2 kcal/mol. Based on this energy affinity value, the active compound C. asiatica has the potential as a renin inhibitor. Pharmacokinetic analysis revealed that asiatic acid, madecassic acid, madasiatic acid, and asiatic acid have good pharmacokinetic properties. It may be concluded based on in silico molecular docking and pharmacokinetics investigation that the molecule most strongly suggested for additional in vitro renin inhibitor research was asiatic acid.