A Computational Study of the Protein-Ligand Interactions in CDK2 Inhibitors: Using Quantum Mechanics/Molecular Mechanics Interaction Energy as a Predictor of the Biological Activity

ABSTRACT: We report a combined quantum mechanics/molecular mechanics (QM/MM) study to determine the protein-ligand interaction energy between CDK2 (cyclin-dependent kinase 2) and five inhibitors with the N2 -substituted 6-cyclohexylmethoxypurine scaffold. The computational results in this work show...

Full description

Autores:

Alzate Morales, Jans Humbeto
Contreras, Renato
Soriano, Alejandro
Tuñon, Iñaki
Silla, Estanislao

Tipo de recurso:

Article of investigation

Fecha de publicación:

2007

Institución:

Universidad de Antioquia

Repositorio:

Repositorio UdeA

Idioma:

eng

OAI Identifier:

oai:bibliotecadigital.udea.edu.co:10495/25220

Acceso en línea:

http://hdl.handle.net/10495/25220

Palabra clave:

Simulación por Computador
Computer Simulation
Quinasa 2 Dependiente de la Ciclina
Cyclin-Dependent Kinase 2
Diseño de Fármacos
Drug Design
Modelos Químicos
Models, Chemical
Modelos Moleculares
Models, Molecular
Unión Proteica
Protein Binding
Conformación Proteica
Protein Conformation

Rights

openAccess

License

http://creativecommons.org/licenses/by-nc-nd/2.5/co/