Molecular Dynamic Simulation of Centella asiatica Compound as an Inhibitor of Advanced Glycation End Products

ABSTRACT

The studies have suggested that advanced glycation end products (AGEs) induce stress oxidative and inflammatorypathway, which results in chronic complication. Centella asiatica (CA) has been shown as a promising candidate forAGE inhibitor due to its ability of reducing AGE production. This study aims to explore the molecular docking ofCA active compound as an inhibitor of AGEs and receptor AGEs (RAGEs). The top three docking structures werepicked for molecular dynamic (MD) simulations. Based on MD simulation in this study, we found that CA activecompound had been proven to interact with AGEs and RAGE. AGEs bound to asiaticoside, madasiatic acid, andmadecassic acid with a binding energy of −11.8253, −10.6724, and −10.1462 kcal/mol, respectively. Nonetheless,Asn106, Asp324, Asp376, Tyr420, and Tyr500 of AGEs made a significant contribution to the complex of asiaticosideAGE, as well as those for the madasiatic acid AGE, which were Asn118 and Tyr500. RAGE bound to asiaticoside,asiatic acid, and isothankunik acid with a binding energy of −10.6125, −9.4469, and −9.1015 kcal/mol, respectively.CA active compounds, specifically asiatic acid, madasiatic acid, and madecassic acid, interacted with AGEs, whereasasiaticoside and isothankunik acid interacted with RAGE based on docking and model studies.