QSAR of aromatic substances: EGFR inhibitory activity of quinazoline analogues

Abstract

The flip regression procedure that we used earlier for handling the xanthones system has been applied to phenylaminoquinazoline analogues. It is known that the substituents at the 6- and 7- positions of the polycyclic system have been identified as the most important structural features. The steric as well as the electrostatic interactions proved to be the most important for the inhibitory effect. In this contribution it is shown that the orientation of nodes in their occupied π orbitals, and also the energies of these orbitals explains a further large portion of the variance in their inhibitory activity.

Keywords::

• Aromatic
• QSAR
• Flip-regression
• Orbital nodes
• quinazolines
• inhibitors
• EGFR