In Silico Molecular Docking Simulation of Chromolaena Odorata Phytoconstituents Against Matrix Metalloproteinase Proteins – 9 (MMP-9)

Abstract

The purpose of this study is to investigate the potential ligands of Chromolaena Odorata plants which contributes to the wound healing process. The ligands involved were phytol, ß-Caryophyllene, and 3,3-Dimethyl-1,2,4-cyclopentanetrione. This work addressed molecular docking simulations between the chosen ligands and Matrix Metalloproteinases (MMP) as the primary viral protein/receptor. The binding modes of the protein-ligand interactions were analysed. 9 poses of docking modes were obtained from the simulation. The ligand-receptor with the lowest interaction energy is the potential candidate for wound healing treatment. In summary, 3,3-Dimethyl-1,2,4-cyclopentanetrionehas been chosen to be the best docked complexes as it shows the lowest energy among the other ligands with value of -7.1 kcal/mol.