In Silico Study of the Effect of Halogen Substitution on 4-Anilinoquinazoline-Based EGFR Tyrosine Kinase Inhibitors

This thesis examines how the structures and properties of halogen-substituted 4-anilinoquinazoline compounds relate to their ability to bind to a protein involved in cancer growth. By analysing these molecules through computer-based modelling and simulation, the research investigates how changes in their chemical structure influence measurable features that affect their behaviour. Linking these features to binding strength provides clearer insight into how these 4-anilinoquinazoline-based inhibitors function. The findings enhance understanding of the relationship between structure and activity and offer guidance for designing future inhibitors that may lead to more effective and more selective targeted cancer therapies.