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

作者：Alzate Morales Jans H^*; Caballero Julio; Gonzalez Nilo Fernando D; Contreras Renato

来源：Chemical Physics Letters, 2009, 479(1-3): 149-155.

DOI：10.1016/j.cplett.2009.08.020

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.

• 出版日期2009-9-7
• 单位上海生物信息技术研究中心