Methodology for prediction of anticancer action of (2-oxo-2H-[1,2,4]¬triazino[2,3-c]-quinazolin-6-yl)thiones via QSAR and docking studies

Abstract

Aimed to elaborate new group of protein kinase inhibitors we conducted receptor-based screening (docking, QSAR modeling) and biochemical testing for derivatives of (2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)thiones. Methods and results. This study allowed identifying of new potential anticancer compounds among (2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)thiones’ derivatives. Conclusion. Obtained data may be used for the development of more active and selective inhibitors of protein CK2 kinase. Besides that QSAR-models which were created may be used for planning of chemical modification of structure aimed to creation of new anticancer agents.

Keywords

• Quinazolines
• Triazines
• Casein Kinase II
• Quantitative Structure-Activity Relationship
• Molecular Docking Simulation