Investigation of the differences in activity between hydroxycycloalkyl N1 substituted pyrazole derivatives as inhibitors of B-Raf kinase by using docking, molecular dynamics, QM/MM, and fragment-based de novo design: Study of binding mode of diastereomer compounds

Journal of Chemical Information and Modeling

Volumn 51, Issue 11, 2011, Pages 2920-2931

  Caballero, Julio ^a   Alzate Morales, Jans H ^a   Vergara Jaque, Ariela ^a  

^a UNIVERSIDAD DE TALCA   (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CRYSTAL ORIENTATION; ENZYMES; MOLECULAR MODELING; QUANTUM THEORY;

DYNAMIC INTERACTION; HYBRID CALCULATIONS; INHIBITORY ACTIVITY; MOLECULAR DYNAMICS SIMULATIONS; PYRAZOLE DERIVATIVES; QM/MM CALCULATIONS; QUANTUM MECHANICS/MOLECULAR MECHANICS; X RAY CRYSTAL STRUCTURES;

MOLECULAR DYNAMICS;

AMINO ACID; B RAF KINASE; BRAF PROTEIN, HUMAN; LIGAND; PROTEIN KINASE INHIBITOR; PYRAZOLE DERIVATIVE;

ARTICLE; BINDING SITE; BIOLOGY; CHEMISTRY; COMPUTER PROGRAM; DRUG ANTAGONISM; DRUG DESIGN; DRUG DEVELOPMENT; ENZYMOLOGY; HUMAN; METABOLISM; METHODOLOGY; MOLECULAR DYNAMICS; NEOPLASM; PROTEIN BINDING; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM THEORY; STEREOISOMERISM; STRUCTURE ACTIVITY RELATION; X RAY CRYSTALLOGRAPHY;

AMINO ACIDS; BINDING SITES; COMPUTATIONAL BIOLOGY; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; DRUG DISCOVERY; HUMANS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; NEOPLASMS; PROTEIN BINDING; PROTEIN KINASE INHIBITORS; PROTO-ONCOGENE PROTEINS B-RAF; PYRAZOLES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY; SOFTWARE; STEREOISOMERISM; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 82355160719     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200306w     Document Type: Article

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