Insight into the binding of DFG-out allosteric inhibitors to B-Raf kinase using molecular dynamics and free energy calculations

Current Computer-Aided Drug Design

Volumn 11, Issue 2, 2015, Pages 124-136

  Coronel, Luis ^a   Granadino Roldán, José M ^b   Pinto, Marta ^a   Tomas, Maria S ^c   Pujol, Maria D ^a   Rubio Martinez, Jaime ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b UNIVERSITY OF JAÉN   (Spain)

^c UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

Author keywords

B Raf; DFG out; Drug design; MM PB GBSA; Molecular dynamics; Type II inhibitors

Indexed keywords

AMINO ACIDS; BINDING ENERGY; ENZYMES; FREE ENERGY; HYDROGEN BONDS; PATIENT TREATMENT; VAN DER WAALS FORCES;

ALLOSTERIC INHIBITOR; B-RAF; DFG-OUT; DRUG DESIGN; FREE-ENERGY CALCULATIONS; GLUTAMIC ACID; MM-PB/GBSA; POTENT INHIBITOR; TYPE II; TYPE II INHIBITOR;

MOLECULAR DYNAMICS;

B RAF KINASE; B RAF KINASE INHIBITOR; N [3 (5 CHLORO 1H PYRROLO [2,3 B] PYRIDINE 3 CARBONYL) 2,4 DIFLUOROPHENYL] PROPANESULFONAMIDE; SORAFENIB; UNCLASSIFIED DRUG; PROTEIN BINDING; PROTEIN KINASE INHIBITOR;

ARTICLE; BINDING AFFINITY; CALCULATION; CHEMICAL COMPOSITION; CHEMICAL INTERACTION; COMPUTER AIDED DESIGN; COMPUTER SIMULATION; DNA DRUG COMPLEX; DRUG BINDING SITE; DRUG DESIGN; ENERGY DECOMPOSITION; HYDROGEN BOND; IC50; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; PROTEIN MOTIF; PROTEIN SYNTHESIS INHIBITION; STATIC ELECTRICITY; STRUCTURE ACTIVITY RELATION; ALLOSTERISM; ANIMAL; ANTAGONISTS AND INHIBITORS; CHEMISTRY; DRUG EFFECTS; ENZYMOLOGY; GENETICS; HUMAN; MELANOMA; METABOLISM; POINT MUTATION; PROTEIN DATABASE; THERMODYNAMICS;

ALLOSTERIC REGULATION; ANIMALS; COMPUTER-AIDED DESIGN; DATABASES, PROTEIN; DRUG DESIGN; HUMANS; HYDROGEN BONDING; MELANOMA; MOLECULAR DYNAMICS SIMULATION; POINT MUTATION; PROTEIN BINDING; PROTEIN KINASE INHIBITORS; PROTO-ONCOGENE PROTEINS B-RAF; THERMODYNAMICS;

EID: 84942101932     PISSN: 15734099     EISSN: 18756697     Source Type: Journal    
DOI: 10.2174/1573409911666150702100245     Document Type: Article

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