Density Functional Theory Studies and Molecular Docking on Xanthohumol, 8-Prenylnaringenin and Their Symmetric Substitute Diethanolamine Derivatives as Inhibitors for Colon Cancer-Related Proteins

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