DFT Study and Molecular Docking Simulation of Some Lung Cancer Drugs with Epidermal Growth Factor Receptor Tyrosine Kinase

Inspired by the significance of gefitinib, afatinib and erlotinib as extensively used drugs for treatment oflung cancer, the quantum chemical and molecular docking studies of these drugs was performed to obtain details ofstructural properties of lung anticancer drugs for drug discovery purposes. Computational study showed that theafatinib is a more active and softer drug than gefitinib and erlotinib. In this research, we selected three epidermalgrowth factor receptor tyrosine kinase (EGFR) to simulate interactions between drugs and receptors. A clear picture ofinteractions, relative orientations and hydrogen bonds in the case of each complex system is described.