In-silico Screening of Arjun Plant (Terminalia arjuna) Compounds Against Cardiovascular Disease Targeting GRK2 Protein
Md. Asaduzzaman, Jahangir Alom, Mohammad Taufiq Alam, Md. Anwarul Karim · 2021
A rigorous computational method for identifying potential natural inhibitors against a cardiovascular disease target G protein-coupled receptor kinase 2 (GRK2) was performed. In total, 32 compounds from Arjun plant (Terminalia arjuna) which were being used for ayurvedic heart treatment from ancient times in the Indian subcontinent, were docked against GRK2. The binding free energy of the top five molecules were ranged from −8.8 kJ/mol to −8.2 kJ/mol. After ADME analysis, one molecule (Ellagic acid) was selected with good pharmacokinetic properties. Molecular Dynamics simulations were performed to identify the protein-ligand complex stability in a solvated medium. Finally, this study suggests that this compound (Ellagic acid) is a potential candidate for proper wet lab analysis, pre-clinical and clinical studies to treat cardiovascular diseases.