Designing of Coumarin molecules as EGFR inhibitors and their ADMET, MD Simulation Studies for Evaluating potential as Anticancer molecules

Abstract

Breast cancer has been predicted to impact over 2.3 million women annually, with 685,000 deaths occurring out of this condition globally. Breast cancer initially appears in the epithelial cells of channels or lobules of breast glandular tissue whereas less commonly from the basal cells outer layer. Even though some inhibitors have demonstrated anti-breast cancer cell activity, resistance to existing inhibitors and their severe side effects have forced to develop new derivatives. Coumarin nucleoside derivatives were therefore studied in silico, and their effectiveness against cancer cells was found. The studies consisted of ADMET properties, target prediction, MD stimulation, and drug-likeliness characterises. Out of the 12 compounds studied, compounds 2 and 4 were found most potent with binding energy (-7.091 and -7.018kcal/mol respectively). The standard erlotinib (AQ4) with a binding energy of -8.614 kcal/mol.