Computational evaluation of bioactive compounds from Vitis vinifera as a novel β-catenin inhibitor for cancer treatment

Abstract

This study features a computational approach to screen phytochemicals of V. vinifera against β-catenin, a therapeutic target protein that takes part in carcinogenesis through the wnt pathway by employing molecular docking, pharmacokinetics screening, MM/GBSA, and pharmacophore modeling approach.

The molecular docking and binding energy study (Figs. 2 and 3) predicted seven compounds as lead compounds that show a better inhibitory potential when compared with the standard compounds, leucovorin Calcium and Xeloda.