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

• DOI: 10.1186/s42269-022-00872-3
• Publication Date: 2022-06-27T09:03:12Z
• Authors: Ayomide Oluwadara...; Abigail Oluwakemi...; Olabode Omotoso; Precious Ayorinde...; Samuel Olawale Ol...
• Keywords: Phytochemical; Docking (animal)

Abstract Background β-catenin is an important unit of the Wnt/β-catenin signaling pathway, a conserved process involving several physiological activities, encompassing differentiation and cell proliferation, etc. The dysfunction or mutation in causing initiation advancement various neoplasm types, including colorectal cancer, breast etc., has been reported. Therefore, therapeutic target. Hence, designing new inhibitors targeted against will prevent cancerous cells’ involvement eliminate diseases. Studies showed that Vitis vinifera , well-known grape species, contains different phytochemical substances, aromatic acids, flavonoids, phenolic compounds, proanthocyanins, V.vinifera exerts anticancer properties such as apoptosis, cycle arrest, inhibition cells. Structural bioinformatics methods, molecular docking, mechanics generalized Born surface area (MM/GBSA), absorption, distribution, metabolism, excretion studies (ADMET), pharmacophore modeling approach, were used to determine potential from bioactive compounds. Result Cis-astringin, rutin, caftaric acid, trans-caftaric procyanidin B3, cis-Miyabenol C, ampelopsin H are shown be suitable due their binding affinity interaction with amino acids residues at sites compared Food Drug Administration (FDA) approved drugs leucovorin Calcium Xeloda prescribed cure cancer. Conclusions This study suggests V. could good plant source for compounds might treat cancer by inhibiting pathway.