DFT Study and Molecular Docking Simulation of Some Lung Cancer Drugs with Epidermal Growth Factor Receptor Tyrosine Kinase
کد مقاله : 1008-PHYSCHEM20
محمدهادی قطعی1، مرضیه بهروز *2
1استاد/دانشگاه شیراز
2دانشجو/دانشگاه شیراز
چکیده مقاله:
Inspired by the significance of gefitinib, afatinib and erlotinib as extensively used drugs for treatment of lung cancer, the quantum chemical and molecular docking studies of these drugs was performed to obtain details of structural properties of lung anticancer drugs for drug discovery purposes. Computational study showed that the afatinib is a more active and softer drug than gefitinib and erlotinib. In this research, we selected three epidermal growth factor receptor tyrosine kinase (EGFR) to simulate interactions between drugs and receptors. A clear picture of interactions, relative orientations and hydrogen bonds in the case of each complex system is described.
کلیدواژه ها:
DFT calculations; Drug discovery; Lung cancer; Molecular docking
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