Isolation, Structural Characterization, and In Silico Evaluation (ADMET, PASS, and Molecular Docking) of a Novel Flavonol-di-O-xyloside from Mango Honey

Abstract

Abstract- The present research work incorporated isolation and structure elucidation a new compound 3,4’-dihydroxyflavonol-5,8-di-O-β-D-Xyloside (E), from mango honey. Compound was separated on silica column chromatography which further purified by preparative HPLC instrument containing column; Gemini (250 x 4.6 mm, 5µ) with mobile phase (A = 20mM Ammonium bicarbonate in water, B = Acetonitrile). Compound undergoes for ADMET analysis and results indicates that compound can penetrate the CNS and permeability value was 0.33 while Caco-2 cell permeability was favourable (-6.88 log cm/s) which demonstrate that compound has drug-like characteristics. The docking study of compound was also performed using the Peroxisome proliferator-activated receptor gamma (PPARγ) protein as the target and results showed that compound, 3,4’-dihydroxyflavonol-5,8-di-O-β-D-Xyloside (E) may act as a PPARγ agonist and could potentially be used in the treatment of diabetic dyslipidemia and non-alcoholic fatty liver disease (NAFLD).