Density functional theory studies and molecular docking on xanthohumol, 8-prenylnaringenin and their symmetric substitute diethanolamine derivatives as inhibitors for colon cancer-related proteins

Abstract

Diethanolamine is a tridentate symmetric ligand that is used for organic synthesis to in-crease metal chelation or alter the molecular polarities. Prenylated flavonoids are well known for their anticancer properties even in colon cancer. Colorectal cancer is a major threat to society causing death through metastasis to several patients with stage IV. Here, we provided altered structures of xanthohumol and 8-prenylanaringenin of the symmetric ligand diethanolamine, based on theoretical studies that are showing better binding affinities to several colon cancer-related proteins. Using molecular docking and dynamics, alongside density function theory and ADMET studies we are representing these two new derivatives of prenylated flavonoids having promising results against this disease.