In silico evaluation via the docking of selected antidiabetic phytochemicals on proteins in the insulin signalling pathway: PTP1B, IRS1 and PP2A

Type II diabetes mellitus (T2MD) is a worldwide disease, caused by the resistance of tissues to insulin. In this study, eight potential antidiabetic phytochemicals from Gundelia tournefortii and Ocimum basilicum were tested in silico. To this aim, we docked the phytochemicals on pivotal proteins in the insulin signalling pathway using the docking protocol of AutoDock. This work aimed at understanding the mechanism of action of these phytochemicals by finding the optimal binding site, calculating the best orientation, and studying the amino acids involved at the interaction interface between the phytochemicals and each protein target. Our results indicated that stigmasterol, beta-amyrinm, beta-sitosterol, lupeol-trifluoroacetate and lupeol introduce good binding to PTP1B, IRS1, and PP2A and are candidate drugs for the treatment of T2DM. The results of the study may serve as a focal point for drug discovery that may be further extended in the in vitro, in vivo and clinical studies.