Molecular Docking, Synthesis And Biological Evaluation Of Ergosteryl-Ferulate As A Hmg-Coa Reductase Inhibitor

In the present study, ergosteryl-ferulate (5), oryzanol analog was evaluated for its possibility as the inhibitor of hmg-coa reductase (hmgr), through in silico and in vitro approach. firstly, the study was conducted through molecular docking simulation using autodock tools software to predict the interaction of 5 in complexes with hmgr. in addition, four major compounds of oryzanol (1-4) were employed as a comparison. secondly, 5 was synthesized through esterification using thionyl chloride as an activator. lastly, 5 was evaluated for its capacity to inhibit hmgr activity using hmgr assay kit. molecular docking simulation results suggest that oryzanol (1-4) and 5 exhibited a binding affinity against hmgr. the activity of 5 was predicted to be the best among the oryzanol compounds (1-4), in which, the free binding energy and inhibition constant were -4.17 kcal/mol and 0.88mm. the in vitro assay showed that 5 had inhibitory activity against hmgr 1.93 times higher than oryzanol. in summary, 5 has more potential candidates for hmgr inhibitor than oryzanol.