Docking Score Function uncovers Arbutin, Berginin and Paullinic Acid as Potential Natural Inhibitors of Human Peroxisome Proliferator-Activated Receptors

Abstract

Peroxisome proliferator-activated receptor alpha (PPAR-alpha) is a key regulator of lipid homeostasis in hepatocytes and target for fatty acids and hypolipidemic drugs. Different natural molecules from two locally available plants Trillium govanianum and Bergenia ciliatae were screened virtually using docking scoring function and ADMET properties. The molecular analysis using Molinspiration revealed that these compounds follow Lipinski Rule. These compounds have good absorption, biodegradable, and very low toxicity according to ADMET studies. Docking against the Human peroxisome proliferator-activated receptor (hPPARs) obtained from protein data bank (PDB) code 3VI8 which showed that Paullinic acid has the lowest binding energy followed by Berginin and Arbutin. Hopefully, this study will be effective to use these miraculous medicinal plants in drugs to cure infectious and metabolic diseases.