In silico Interaction of Rhamnus’ Flavonoids With Fat Mass And Obesity Associated Protein

Abstract

The anti-obesity potential of various plant extracts and their associated bioactive compounds is well known. Molecular docking studies of FTO with flavonoids, using Orlistat (an anti-obesity drug) as a control, were performed to identify the effects of Rhamnus’ flavonoids with FTO (Obesity and obesity associated protein). Prior to molecular docking simulation, Rhamnus flavanoids were analysed using AutoDockTools (version 1.5.6). Docking simulations of the interaction of Rhamnus flavanoids with FTO were performed using AutoDock Vina version 1.1.2. Their binding affinities were obtained. BIOVIA Discovery Studio software was used to visualise the interaction between receptor and ligand. Our study approved the binding ability to FTO protein, and the affinity was as Aloe Emodin Dimer>Emodin>6-Methoxysorigenin. As a results, Rhamnus flavonoids have the remarkable ability to FTO protein, which means they are potent molecules as a potent FTO-inhibitor. Interestingly, Orlistat has lower affinity than Aloe-emodin dimer (-8.7 vs -10.8), which means aloe-emodin dimer more potent to bound the active site. In contrast, two other Rhamnnus flavonoids were shown lower binding affinity when compared to Orlistat.In conclution, Rhmanus phytomolecules able to bind to the catalytic site of FTO as well as “Orlistat” has been demonstrated by molecular docking. Thus, Rhamnus flavonoids especially “Aloe-emodin dimer” is a potent molecule to develop “anti-obesity drug”.