Molecular docking of synthetic flavone, flavanone and chalcone series with HER2 and CDK8 as anticancer candidate

Abstract

Molecular docking of synthetic flavone, flavanone, and chalcone series as breast cancer and colon cancer inhibitor have been done. Crystallography structure of breast cancer protein (HER2) and colon cancer protein (CDK8) are obtained from protein data bank. the proteins and native ligands are separatedthen redocked to determine the active site of protein. After that, seven substituents of synthetic flavone, flavanone and chalcone are docked at the active site. the result shows that Chalcone with NH2 substituent form hydrogen bond with ASN 51, ASP 93, SER 52 (2), ASN 106 from HER2 with the value of binding energy is -8.35 kcal/mol and for CDK8, chalcone with OH substituent form hydrogen bond with ALA 100, ARG 356 and VAL 27 with the value of binding energy is -6.50 kcal/mol. Chalcone-NH2could be a candidate for the inhibitor of breast and Chalcone-OH forcolon cancer. These 2 chalcone could be recommended molecule to be synthesized.