Description:
Noncommunicable diseases, such as hypertension, are a major cause of health problems in developed countries. Angiotensin receptor blocker (ARB) II is a common first-line therapy for hypertension. ARB works by blocking angiotensin II, which causes vasoconstriction of blood vessels throughout the body. The study aimed to identify the lead compound from 54 phytochemicals of Gotu kola (Centella asiatica L.) extract using an in silico study by targeting type 1 angiotensin II receptors. Molecular docking and molecular dynamics simulation were chosen as the methods in this study to predict the interaction and the affinity and stability of the interaction. Based on the results of molecular docking, it was found that campesterol, centellasaponin B, and corosolic acid have a good affinity for the targets with free-energy binding of xxx, yyyy, and zzzz kcal/mol, respectively. These ligands were free of energy binding close to the native ligand (Olmesartan) (?G= -10.79 kcal/mol). Furthermore, in the molecular dynamics simulation for 100 ns, it was found that centellasaponin B has a good interaction stability of the complex with MMGBSA of -71.4347 kcal/mol. It was concluded that the gotu kola (Centella asiatica L.) centellasaponin B was a potential lead compound for the AT1 receptor.

URL:
http://103.158.96.210:88/web_repository/uploads/50346-201415-1-PB.pdf

Type:
Journal

Document:
Diploma III Farmasi

Date:
23-06-2024

Author:
DEDEN I DINATA