Abstract

THE POTENTIAL ROLE OF IN SILICO APPROACHES TO IDENTIFY BERBERINE FROM NATURAL RESOURCES AS A NATURAL ANTIHYPERLIPIDEMIC AGENTS

Danni Ramdhani* and Resmi Mustarichie

Abstract

Objective: Computational chemistry method approach is very helpful in finding natural active compounds through the interaction of active compounds with target receptors. This study aims to determine the mechanism of berberine compounds derived from Phellodendron amurense plants known by traditional Chinese medicine has fatreducing activity. This study used 3 target molecules related to lipid metabolism; Niemann Pick C1 Like1 protein (NPC1L1), Lanosterol 14α-Demethylase (LDM), and Squalene Synthase (SqS) are known to be implicated in the physiology of hyperlipidemia. The interactions of Berberine was compared with the respective co-crystallized native ligands at the active sites of these receptors. Materials and Methods: The molecular docking method begins by preparing the ligand and receptor. Ligand and receptors files could be obtained by downloading at Pubchem, and Protein Data Bank (PDB). The receptor and ligand setup was done with Pyrx, MgTool, followed by docking and visualization processes using AutoDock Vina and Discovery Studio Visualizer. Results: The berberine ligand binding activity score with the NPC1L1 receptor is -8.3 kcal/mol, with LDM -5.2 kcal/mol, and with SqS -9.2 kcal/mol. Conclusions. The results of the molecular docing method concluded that the berberine compound has activity as an antihyperlipidemia through inhibitory activity at the NPC1L1 and SqS receptors.

Keywords: molecular docking, antihyperlipidemic, berberine, NPCL1, LDM, SqS.