Molecular Modelling Studies of Anti-Photoaging Activity of Patchouli (Pogostemon cablin Benth.) Essential Oil
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Abstract
Skin aging is a natural process of change in all living organisms, it is associated with cell maturation. Cells gradually lose function on exposure to factors such as sunlight, pollution, or prolonged contact with chemicals. Patchouli Essential Oil (PEO) extracted from Patchouli Plant (Pogostemon cablin Benth.) is known to have antioxidants and anti-aging properties. Therefore, this study aimed to determine the potential of PEO as an anti-aging agent using in silico methods. PEO Chemical Profiling was done using Gas Chromatography-Mass Spectrometry (GC-MS). Each PEO active molecule was subjected to ADME (Adsorption, Distribution, Metabolism, and Excretion) analysis using Lipinski's Rule of Five and LogKp (Skin Permeability) in the SwissADME database, followed by toxicity test using the ProTox-II database. Each of the selected compounds was subjected to reverse docking against skin-aging proteins known to play important roles in the aging process including MMP13 (Collagenase), MMP9 (Gelatinase), and hyaluronidase using the Autodock Vina program integrated into the PyRx software. In addition, Molecular Dynamics Simulation (MDS) was carried out using YASARA (Yet Another Scientific Artificial Reality Application) v.23.5.19 software. GC-MS analysis of PEO detected 44 compounds, out of which 26 compounds with anti-aging potential were selected based on ADME and toxicity studies. Molecular docking result showed that the compound 3, 7, 11-trimethyl-dodeca-2, 4, 6, 10-tetraenal had the lowest binding energy value (-8.2 Kcal/mol) against the MMP9 protein. MDS data also demonstrated excellent interaction between ligand molecule and MMP9 protein. These results imply that PEO compounds may inhibit the function of skin-aging proteins.
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