Exploring the novel potential of natural products as HMG-CoA reductase inhibitor agents and drug candidates for atherosclerosis and hypercholesterolemia using in silico methods

The research aims to investigate the potential of natural products as inhibitors of HMG-CoA reductase, an enzyme in the eukaryotic mevalonate pathway for cholesterol synthesis, as a means to target hypercholesterolemia and inhibit HMG-CoA reductase in order to treat atherosclerosis, a major cause of cardiovascular diseases. The study used in silico methods, including molecular docking, Lipinski's Rule of Five analysis, ADMET analysis, and ligand-protein interactions analysis, to identify natural products with potential as drugs for the treatment of these conditions by using the crystal structure of HMG-CoA reductase obtained from the Protein Data Bank and the software Discovery Studio 2021. The results revealed several natural products that have high binding affinities to HMG-CoA reductase and passed Lipinski's Rule of Five, ADMET analysis, and Ligand-protein interactions analysis, such as Epicatechin-3-gallate, black tea extract, and Curcumin, providing a starting point for further investigations on the effectiveness of these natural products as HMG-CoA reductase inhibitors, which may lead to the development of new therapeutics for these conditions.