Theoretical Bio-significance Evaluation of Quinazoline Analogues

Structure of nine quinazoline derivatives were optimized using density functional theory method in order to probe into the bioactive conformations of the compound. The obtained descriptors which described the anti-neuroepithelioma activity of the compounds were selected and used to develop a model using partial least square method. The developed model replicated the experimental IC50 indicative of the predicting power of the model. In addition, ligand-receptor interactions are reported and 2-((E)-2-(4-Bromo-phenyl)-vinyl)-3H-quinazolin-4-one (A4) showed the greatest affinity to bind on the active site of human neuroepithelioma cell line.