Abstract

ANTIHYPERLIPIDEMIC DOCKING STUDY OF MONASCIN AND ANKAFLAVIN COMPOUNDS FROM MONASCUS PURPUREUS WITH SOME TARGETS RELATED WITH HYPERLIPIDEMIA

Danni Ramdhani* and Resmi Mustarichie

Abstract

Objective: Virtual screening methods are promising and useful to find natural active compounds that have activity and effectiveness against a specific receptor. This study is to determine the mechanism of interaction between monascin and ankaflavin compounds from Red Yeast Rice (Monascus purpureus) against receptors associated with antihyperlipidemic activity. This study used 3 target receptors associated with lipid metabolism: Niemann Pick C1 Like1 Protein (NPC1L1), Farnesiod X-Receptor (FXR), and Lanosterol 14α- Demethylase (LDM). The molecular interactions of monascin and ankaflavin are compared with the native ligands at the active site of the receptor. Materials and Methods: Ligand files and target receptors are obtained by downloading at https://pubchem.ncbi.nlm.nih.gov/ and https://www.rcsb.org/. The docking process begins with ligand and receptor preparations using Pyrx software, MgTool, then molecular docking processes and visualization of interactions with AutoDock Vina and Discovery Studio Visualizer. Results: The monascin and ankaflavin ligand binding activity score with FXR is -8.9 kcal/mol; -10.2 kcal/mol, with LDM -9.3 kcal/mol; -9.0 kcal/mol, and with NPC1L1 -4.5 kcal/mol; -3.9 kcal/mol. Conclusions: The binding activity data from molecular docking concluded that monascin and ankaflavin compounds had strong antihyperlipidemic activity through inhibition mechanisms at FXR and LDM receptors.

Keywords: Molecular docking, antihyperlipidemic, monascin, ankaflavin, FXR, LDM, NPCL1.