Molecular docking simulation of mangostin derivatives and curcuminoid on maltase- glucoamylase target for searching anti-diabetes drug candidates

摘要

The increasing number of diabetes case in Indonesia recently is quite alarming and need to be responded properly by exploring the potential of some Indonesian herbal plants as anti-diabetes drug candidates. In this research molecular docking simulations of some Indonesian herbal compounds (mangostin derivatives and curcuminoid) on Maltase-glucoamylase target has been performed. The patented drug, Miglitol, was used as a control in this research. The results show that all mangostin compounds has a better binding affinity as compared to miglitol's (-5.30 kcal/mol), with gammamangostin has the strongest binding affinity of -7.60 kcal/mol. The binding site analysis shows that mangostin compounds mostly docked on the similar sites as compared to Miglitol's, which suggest a similar healing mechanism between those compounds. As the case for curcuminoid, eventhough they have binding affinities stronger than miglitol's, but they docked mostly on the different sites than miglitol's, suggesting that unlike mangostin compounds, curcumin does not show a valuable potential as anti-diabetic agent through MGA inhibition.