Abstract

ANTIHYPERLIPIDEMIC DOCKING STUDY OF CYCLOARTENOL COMPOUND FROM MUSA BALBISIANA COLLA WITH SOME TARGETS RELATED WITH HYPERLIPIDEMIA

Danni Ramdhani* and Sri Agung Fitri Kusuma

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Abstract

Objective: Computational chemistry through the molecular docking method has become an important stage in research. This method was as a virtual screening of the discovery of natural active compounds that were active and effective against specific receptors. The aimed of this study to investigate the mechanism of interaction between cycloartenol compounds from the Musa balbisiana Colla plant with the receptors that responsible for antihyperlipidemic activity. This study used 3 receptor targets that were closely related to the antihyperlipid mechanism Farnesiod X-Receptor (FXR), Lanosterol 14α- Demethylase (LDM), and Niemann Pick C1 Like1 Protein (NPC1L1). Materials and Methods: The molecular docking step included the preparation of target receptors and ligands using the Pyrx program, and Avogadro. Docking simulation was done using AutoDock Vina software and visualization of 2D molecular interactions with Discovery Studio Visualizer. The results of docking were carried out by evaluating the value of the binding affinity between the ligand and the receptor, and the type of bond formed. Results: Cycloartenol binding affinity score for target FXR receptors -7.3 kcal/mol, LDM -9.7 kcal/mol, and NPC1L1 2.3 kcal/mol. Conclusions: Based on the binding affinity score, it can be concluded that the cycloartenol compound from the Musa balbisiana Colla plant had antihyperlipidemic activity through the LDM receptor inhibition mechanism.

Keywords: Molecular docking, antihyperlipidemic, cycloartenol, Musa balbisiana Colla, FxR, LDM, NPC1L1.