QSAR modeling, molecular docking studies and ADMET prediction on a series of phenylaminopyrimidine-(thio) urea derivatives as CK2 inhibitors

In this work, QSAR studies have been carried out on 31phenylaminopyrimidine-(thio) urea derivatives, acting as anticancer agents using by the density functional theory (DFT) method. Quantum chemical descriptors were calculated using B3LYP method, with the basis set 6-31 G.