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

Jans H. Alzate-Morales, Julio Caballero, Fernando D. Gonzalez-Nilo, Renato Contreras

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)149-155
Number of pages7
JournalChemical Physics Letters
Volume479
Issue number1-3
DOIs
Publication statusPublished - 7 Sep 2009

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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