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

Abstract

In the present study, new chalcone derivatives (5a–5f) obtained from the condensation reaction of cuminaldehyde and acetophenone compounds containing different substituents were reported. Chemical characterization (1HNMR and 13CNMR analysis) and molecular docking studies of the synthesized compounds were performed against the epidermal growth factor receptor (EGFR) and reference drug (metachalcone). Erlotinib was used as the reference ligand. Compound 5 (-7.6 kcal mol-1), compound 6 (-7.38 kcal mol-1), and compound 7 (-7.44 kcal mol-1) were found to be the strongest inhibitors of EGFR when compared to Erlotinib (-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 (Erlotinib). The synthesized compounds can be potent inhibitors for EGFR-mutated cancers.