Abstract
The density functional theory (DFT) method has been carried out to investigate the natural bond orbital (NBO) analysis and to find the binding affinity towards protein kinase 2 of different coumarin derivatives. NBO analysis was observed in the range (~ 1.9 e) which indicates the intramolecular charge transfer between the bonding and antibonding orbitals. Molecular docking study has been performed with CK2 enzyme to analysis their anticancer aspects due to interaction with CK2 enzyme. The binding affinity was calculated for different coumarins.
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