A flexible-protein molecular docking study of the binding of ruthenium complex compounds to PIM1, GSK-3β, and CDK2/Cyclin A protein kinases

Journal of Molecular Modeling

Volumn 19, Issue 1, 2013, Pages 371-382

  Liu, Yingting ^a   Agrawal, Neeraj J ^a   Radhakrishnan, Ravi ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

Ensemble molecular docking; Inhibitor selectivity; Molecular docking; Molecular dynamics simulation; Protein flexibility; Protein kinase; Ruthenium based organometalic compound; Small molecular kinase inhibitor

Indexed keywords

CYCLIN A; CYCLIN DEPENDENT KINASE 2; GLYCOGEN SYNTHASE KINASE 3BETA; PROTEIN KINASE PIM 1; RUTHENIUM COMPLEX;

ACCURACY; AMINO TERMINAL SEQUENCE; ARTICLE; BINDING KINETICS; CARBOXY TERMINAL SEQUENCE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENANTIOMER; HYDROGEN BOND; HYDROPHOBICITY; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR MODEL; PHARMACOPHORE; PRIORITY JOURNAL; PROTEIN CONFORMATION; PROTEIN STRUCTURE; SIMULATION;

ADENOSINE TRIPHOSPHATE; BINDING SITES; CYCLIN A; CYCLIN-DEPENDENT KINASE 2; GLYCOGEN SYNTHASE KINASE 3; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; PROTO-ONCOGENE PROTEINS C-PIM-1; RUTHENIUM; STEREOISOMERISM; THERMODYNAMICS;

EID: 84872293673     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1555-4     Document Type: Article

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