Targeting epidermal growth factor receptors inhibition in non-small-cell lung cancer: a computational approach

Abstract

ABSTRACTEpidermal growth factor receptors (EGFRs) are transmembrane receptors present on cell membranes, play an important role in controlling cell growth, apoptosis and other cellular functions. They have an extracellular binding moiety, a transmembrane component and an intracellular tyrosine kinase unit. Mutations of EGFRs can lead to continual or abnormal activation of the receptors causing unregulated cell division, causing cancer such as non-small-cell lung cancer (NSCLC). Hence, the objective is to recognise the potential drug targets through generating pharmacophoric pattern, identifying and building suitable ligands and docking studies with dynamics applications. The pharmacophore of these compounds explains about physicochemical properties required for designing new compounds which provides the design to develop desired targeted drug therapy. The simulation uncovers changes in the width of the essential channel to the active site, extensive to concede substrates. This study concludes the interaction of EGFRs with its inhibitors through computational modelling which can be important initial steps toward the development of novel pharmaceuticals in the fight against NSCLC.