GC-MS and molecular docking studies of Hunteria umbellata methanolic extract as a potent anti-diabetic

Abstract

Background: The purpose of this study was to investigate the diabetic effect of phytocompounds synthesized from Hunteria umbellata using GC-MS analysis and molecular docking studies. Objective: Peroxisome proliferator-activated receptor gamma (PPAR-γ) agonists are beneficial in the treatment of diabetes by stimulating insulin sensitivity and antagonizing hepatic gluconeogenesis. The aim of the present study was to investigate the PPAR-γ agonist property of phytocompounds from Hunteria umbellata using an in-silico approach. Methods: Molecular docking of Hunteria umbellata on human PPAR-γ protein was determined by Auto/Vina in Pymol 4.2 and compared with Gilbenclamide, a known agonist of PPAR-γ. Results: Our present study reports the phytochemical analysis of the extracts of the seeds and leaves of Hunteria umbellata. 21 compounds were revealed through GC-MS analysis and screened using AutoDock/Vina against PPAR-γ. Docking studies recommended that 2,2-Benzylidenebis (3-methylbenzofuran) an existing phytochemical from the seed of Hunteria umbellata had the highest fitness score of −11.3 kcal/mol and hence could be a potent antidiabetic drug. Conclusions: Hunteria umbellata seed extract and its compound 2,2-Benzylidenebis (3-methylbenzofuran) have a significant antidiabetic activity against PPAR-γ. The molecular binding interaction of an in-silico data demonstrated that 2,2-Benzylidenebis (3-methylbenzofuran) has more specificity towards the PPAR-γ binding site and could be a potent antidiabetic compound. Keywords: Diabetes mellitus, Hunteria umbellata, 2,2-Benzylidenebis(3-methylbenzofuran), Docking, Gas chromatography-mass spectrometry (GC-MS), Peroxisome proliferator-activated, Receptor gamma