Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations

Journal of Molecular Graphics and Modelling

Volumn 32, Issue , 2012, Pages 39-48

  Muñoz, Camila ^a   Adasme, Francisco ^a   Alzate Morales, Jans H ^a   Vergara Jaque, Ariela ^a   Kniess, Torsten ^b   Caballero, Julio ^a  

^a UNIVERSIDAD DE TALCA   (Chile)

^b INSTITUTE OF ION BEAM PHYSICS AND MATERIALS RESEARCH   (Germany)

Author keywords

CoMFA; Docking; MM GBSA; Molecular dynamics; Semaxanib; VEGFR2

Indexed keywords

3D-QSAR; ACTIVE SITE; COMFA; COMPARATIVE MOLECULAR FIELD ANALYSIS; CROSS VALIDATION; ENERGETIC ANALYSIS; HYDROPHOBIC POCKETS; INHIBITORY ACTIVITY; LIGAND BINDING; MM-GBSA; MOLECULAR DYNAMICS SIMULATIONS; POOR STABILITY; SEMAXANIB; SOLVENT MEDIA; STRUCTURAL DIFFERENCES; TEST SETS; TRAINING SETS; VAN DER WAALS CONTACTS; VASCULAR ENDOTHELIAL GROWTH FACTOR; VEGFR-2;

COMPUTATIONAL CHEMISTRY; DOCKING; DYNAMICS; MOLECULAR ORIENTATION; POSITRON EMISSION TOMOGRAPHY; THREE DIMENSIONAL; VAN DER WAALS FORCES;

MOLECULAR DYNAMICS;

3 [4' FLUOROBENZYLIDENE]INDOLIN 2 ONE; SEMAXANIB; SU 5205; SUNITINIB; UNCLASSIFIED DRUG; VASCULOTROPIN INHIBITOR; VASCULOTROPIN RECEPTOR 2;

ARTICLE; COMPARATIVE MOLECULAR FIELD ANALYSIS; DRUG STRUCTURE; HYDROGEN BOND; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; STRUCTURE ACTIVITY RELATION;

BINDING SITES; CATALYTIC DOMAIN; COMPUTER SIMULATION; HUMANS; INDOLES; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PYRROLES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; STRUCTURE-ACTIVITY RELATIONSHIP; VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR-2;

EID: 82255192168     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2011.10.005     Document Type: Article

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