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

Manos C. Vlasiou, Christos C. Petrou, Yiannis Sarigiannis, Kyriaki S. Pafiti

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Article number948
JournalSymmetry
Volume13
Issue number6
DOIs
Publication statusPublished - Jun 2021

Keywords

  • ADMET
  • Colon cancer
  • DFT
  • Molecular docking
  • Xanthohumol

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