IN-SILICO MOLECULAR DOCKING STUDIES ON THE PHYTOCONSTITUENTS OF CORCHORUS TRILOCULARIS (LINN.) FOR ITS ANTIATHEROSCLEROTIC ACTIVITY AND ADMET PREDICTION

Atherosclerosis is a condition where the arteries become narrowed and hardened due to an excessive build up of plaque around the artery wall. The disease disrupts the flow of blood around the body, posing serious cardiovascular complications. Liver X alpha receptor (LXRα) is highly expressed in liver, function as cholesterol sensors with important roles in regulating cholesterol homeostasis. The leaves of Corchorus trilocularis possess anti-atherosclerotic property along with its anti hyperglycemic activity. The Genetic Optimization for Ligand Docking (GOLD) software resulted in identifying the best compound that interacts with the receptor. The present study was carried out to evaluate the anti-atherosclerotic activity of the ethanolic leaf extract of Corchorus trilocularis against LXRα by using GOLD software. Phytochemical molecules were retrieved from the pubchem database and the 2D chemical structures were generated from Simplified Molecular Input Line Entry Specification (SMILES) notation by using the Chemsketch Software. 3-Dimensional structure of LXRα was retrieved using Protein Data Bank. The structure was viewed using Swiss - PDB Viewer to form a better understanding of the molecule in order to use it as a drug target. Among the twelve phytochemicals, 10-Methyl-E-11-tridecen-1-ol propionate has the GOLD score of 28.33. From the in-silico docking results, it is quite evident that phytochemicals of Corchorus trilocularis leaves have the great potential against atherosclerosis and may act as better leads and in turn prevent atherosclerosis. ADME and toxicity was predicted by using ADMET structure-activity relationship database.