Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

A Full Computational Evaluation of Two Novel Chalcone Derivatives as Inhibitors for Colon Cancer Related Proteins.

Version 1 : Received: 26 February 2021 / Approved: 2 March 2021 / Online: 2 March 2021 (09:51:01 CET)

How to cite: Vlasiou, M.C.; Petrou, C.C.; Sarigiannis, Y.; Pafiti, K.S. A Full Computational Evaluation of Two Novel Chalcone Derivatives as Inhibitors for Colon Cancer Related Proteins.. Preprints 2021, 2021030062 (doi: 10.20944/preprints202103.0062.v1). Vlasiou, M.C.; Petrou, C.C.; Sarigiannis, Y.; Pafiti, K.S. A Full Computational Evaluation of Two Novel Chalcone Derivatives as Inhibitors for Colon Cancer Related Proteins.. Preprints 2021, 2021030062 (doi: 10.20944/preprints202103.0062.v1).

Abstract

Colorectal cancer is a major threat to the society causing the death through metastasis to several patients with stage IV. Computational tools provide a relatively quick procedure in order to evaluate several molecules for their drug activity. Prenylated flavonoids are well known for their anticancer properties even in colon cancer. Here, we provided altered structures of chalcones, based on theoretical studies that are showing better binding affinities to several colon cancer related proteins. Using molecular docking and dynamics, alongside with density function theory and ADMET studies we are representing two new derivatives of Xanthohumol prenylated flavonoids having promising results against this disease.

Subject Areas

Xanthohumol; Colon cancer; Molecular docking, DFT, ADMET

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