Molecular Docking Studies and ADME Predictions on Synthesized Chalcone Compounds Targeting EGFR

Authors : Özlem GÜNDOĞDU

Pages : 167-175

Doi:10.17350/HJSE19030000304

View : 38 | Download : 33

Publication Date : 2023-06-30

Article Type : Research Paper

Abstract :In the present study, new chalcone derivatives insert ignore into journalissuearticles values(5a–5f); obtained from the condensation reaction of cuminaldehyde and acetophenone compounds containing different substituents were reported. Chemical characterization insert ignore into journalissuearticles values(1HNMR and 13CNMR analysis); and molecular docking studies of the synthesized compounds were performed against the epidermal growth factor receptor insert ignore into journalissuearticles values(EGFR); and reference drug insert ignore into journalissuearticles values(metachalcone);. Erlotinib was used as the reference ligand. Compound 5 insert ignore into journalissuearticles values(-7.6 kcal mol-1);, compound 6 insert ignore into journalissuearticles values(-7.38 kcal mol-1);, and compound 7 insert ignore into journalissuearticles values(-7.44 kcal mol-1); were found to be the strongest inhibitors of EGFR when compared to Erlotinib insert ignore into journalissuearticles values(-7.0 kcal mol-1);. In addition, an ADME estimation was made. It was determined that the synthesized compounds could be potent EGFR inhibitors compared to Erlotinib. Compounds 5-7 and the target protein showed a better binding affinity for EGFR than the reference compound insert ignore into journalissuearticles values(Erlotinib);. The synthesized compounds can be potent inhibitors for EGFR-mutated cancers.
Keywords : Chalcone, cuminaldehyde, Claissen Schmidt condensation Moleculer dockıng, ADME