In silico ADME/T and 3D QSAR analysis of KDR inhibitors

Tyrosine kinases (KDR) have been considered as a potential targets for the design of new anticancer agents. Recently, a series of N-4-chlorophenylnaphthamides has been reported with KDR inhibitory activity. In order to demonstrate the pharmacokinetics and the relationship between the structures and their inhibition of KDR, 3D-QSAR and in silico ADME/T analysis were performed on a dataset of 13 compounds. Quantum chemical parameters such as LUMO energy, HOMO energy, ionization energy (I), electron affinity (A), chemical potential (), hardness () and electrophilicity () of the compounds are calculated by using semi-empirical SCF-MO method at PM3 level of theory and various SlogP descriptors from MOE software. In silico ADME/T analysis was performed by using different software's Discovery Studio 2.5, TOPKAT and…