Anticancer activity, DFT calculation, ADMET study and molecular docking of synthetic Chalcone (2E)-1-(4-Aminophenyl)-3-(3,4,5-trimethoxyphenyl)-2- propen-1-one in breast cancer cell line (MCF-7)

Abstract

The (2E)-1-(4-Aminophenyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one was prepared by the reaction between 4-aminoacetophenone and 3,4,5, trimethoxy benzaldehyde in ethanolic NaOH. Then in vitro anticancer activity was evaluated against the MCF-7 breast cell line. The molecular properties like bond length, bond angle, molecular electrostatic potential surface (MEPs), Mullikan charge, HOMO-LUMO, and NBO analysis data obtained by DFT/B3LYP method using 6- 31+G(d,p) basis set to get electronic states and molecular parameters of the title molecule. Because of their advantageous pharmacokinetic properties, the synthesized compound was shown to have moderate anticancer activity and could advance to a higher level of the drug development process. Molecular docking studies were utilized to foresee the binding interactions of the title compound with the EGFR tyrosine kinase domain (PDB ID: 1M17). In silico ADME study is also performed to predict the pharmacokinetic profile which expressed good oral drug-like behavior.