Computational approach for the design of flavone based CDK2/cyclina inhibitors: A simulation study employing pharmacophore based 3D QSAR

The present work aimed at designing selective and potent inhibitors of CDK2/CyclinA as anticancer agents. A five point pharmacophore (AAADR) model was developed for the reported molecules from literature, the pharmacophore model was used to build predictive 3D QSAR equation. The selected 3D QSAR models revealed the importance of hydrogen bond acceptors, hydrogen bond donors and aromatic rings for selectively towards the target enzyme. The developed models were statistically robust (CDK2/Cyclin A, Q²-0.6380, R² value of 0.9857, SD-0.1667, F-320.9 and Pearson coefficient value of 0.7916). The built model could be useful for the design and development of novel and selective inhibitors of CDK2/Cyclin A.