QSAR and Molecular Docking Studies on a Series of Cinnamic Acid Analogues as Epidermal Growth Factor Receptor (EGFR) Inhibitors

Abstract

Quantitative structure-activity relationship (QSAR) and docking studies have been performed on a large series of cinnamic acid analogues studied by various authors as Epidermal Growth Factor Receptor (EGFR) inhibitors. A multiple linear regression (MLR) analysis has shown that electronic properties of these compounds are the governing factors of their activity and docking study has shown that compounds can form hydrogen bonds with the receptor and have effective steric interactions involving dispersion forces. Using the MLR model, some new compounds were proposed that have higher potency than the existing ones.