A computational ONIOM model for the description of the H-bond interactions between NU2058 analogues and CDK2 active site

The ONIOM method was applied to study the hydrogen bond interactions between some CDK2 inhibitors and various models of the active site in CDK2/CyclinA system. It was found that according with the model’s size, a good description of the molecular interactions inside the active site can be obtained. From best model, it was possible to obtain a reliable correlation between the total ONIOM energy and the biological activity reported for compounds studied. The results show that H-bond interaction energy is the principal component in this protein–ligand interaction and residues Lys89 and Asp86 are essential for great potency of compound NU6102.