In silico studies of natural compounds of Centella Asiatica as anti-aging and wound healing agents

Abstract

Molecular docking is a bioinformatics tool used to study and analyze ligand-receptor interactions. Centella asiatica (CA) is known as an herbal medicine for many diseases. Madecassic acid, madecassoside, asiatic acid, and asiaticoside are compounded from CA potentially as antiaging and wound healing agents. This study aimed to evaluate the potential of CA for anti-aging and wound healing through molecular docking. The docking was carried out on proteins associated with the antioxidant, collagen degradation pathway, and inflammatory processes. The molecular docking study used Glide, ADME/T using QikProp, and binding free energy calculations employed Prime/MM-GBSA module and Schrodinger suite 2020-2. The molecular docking and MM-GBSA showed specific interactions and high affinity within the binding pocket of the ligand. The in silico ADME/T properties were predicted that the compounds may follow the criteria for oral and topical active drugs. The theoretical calculation derived from ADME/T and molecular docking provided in-depth information into the structural basis, specific bonding, and nonbonding interactions governing the inhibition of antioxidant, collagen degradation pathway, and inflammatory processes. Taken together, these findings provide a basis for the recommendation of compounds from CA as high-affinity ligands and drug candidates for anti-aging and wound healing.