2D-QSAR and docking study of a series of coumarin derivatives as inhibitors of CDK (anticancer activity) with an application of the molecular docking method.

Quantitative Structure Activity Relationship (QSAR) analysis techniques are tools largely utilized in many research fields, including drug discovery processes. In this work electronic descriptors are calculated with the Gaussian 03W software using the DFT method with the BecKe 3-parameters exchange functional and Lee-Yang-Parr correlation functional, with Kohn and Sham orbitals (KS) developed on a Gaussian Basis of type 6-31G (d), in combination with five Lipinski parameters that have been calculated with ChemOffice software, in order to develop a statistically verified 2D-QSAR model able to predict the biological activity of new molecules belonging to the same range of coumarins rather than chemical synthesis and biological evaluations that require more time and resources. Two QSAR models against both MCF-7 and HepG-2 cell lines are obtained using the multiple linear regression method.