In silico molecular docking analysis of various essential oil constituents against key target proteins in non-alcoholic fatty liver disease

Abstract

Essential oils and its constituents have been reported for a multitude of therapeutic potentials owing to the multitargeted mode of action. Non-alcoholic fatty liver disease (NAFLD) that encompasses a spectrum of liver pathologies, is a rapidly escalating global health issue regulated by several molecular target proteins, among which PPARα, SREBP-1c and AMPK are few of the key factors involved in regulating lipid metabolism. Accordingly, in silico molecular docking analysis of various essential oil constituents (EOCs) such as β-caryophyllene, eugenol, Cinnamaldehyde, Citronellall, Geraniol, Linalool, Limonene and p-Cymene was done against these three target proteins using AutoDock4. The in-silico screening identified strong binding affinities of many EOCs with these target proteins of lipid metabolism. However, among the tested ligands, β-caryophyllene and eugenol exhibited better docking score against all the three tested target proteins of lipid pathway, endorsing its lipotropic potential, which warrants further in vitro, in vivo and clinical investigation of these EOCs against NAFLD.