Prediction of the potential antiinflammotory effect of derivatives of (3-benzyl-4-oxo-3,4-dihydroquinazolin-2-yl)thioacetic acid by molular docking study

Abstract

3-Benzylquinazolines with a hydrazone moiety in position 2 are known for their anti-inflammatory activity, while 3-benzyl-2-alkylthioquinazolines are better known as anticancer agents with a tyrosine kinase mechanism of action. Taking into account the prospects of the quinazoline scaffold for modern medical chemistry, we conducted a study of a number of 3-benzyl-2-(alkylthio)quinazolines for the possibility of being COX-2 inhibitors, and therefore acting as anti-inflammatory agents with a reduced number of side effects characteristic of non-selective COX inhibitors.