Studies of N9-arenthenyl purines as novel DFG-in and DFG-out dual Src/Abl inhibitors using 3D-QSAR, docking and molecular dynamics simulations

Molecular BioSystems

Volumn 11, Issue 2, 2015, Pages 394-406

  Ma, Shaojie ^a   Zeng, Guohua ^a   Fang, Danqing ^b   Wang, Juping ^a   Wu, Wenjuan ^a   Xie, Wenguo ^a   Tan, Shepei ^a   Zheng, Kangcheng ^c  

^a GUANGDONG PHARMACEUTICAL UNIVERSITY   (China)

^b GUANGZHOU MEDICAL UNIVERSITY   (China)

^c SUN YAT SEN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BCR ABL PROTEIN; PROTEIN KINASE INHIBITOR; PROTEIN TYROSINE KINASE; PURINE; PURINE DERIVATIVE;

AMINO ACID SEQUENCE; ANTAGONISTS AND INHIBITORS; CHEMISTRY; HYDROGEN BOND; METABOLISM; MOLECULAR DOCKING; MOLECULAR DYNAMICS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

AMINO ACID SEQUENCE; FUSION PROTEINS, BCR-ABL; HYDROGEN BONDING; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN KINASE INHIBITORS; PURINES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SRC-FAMILY KINASES; THERMODYNAMICS;

EID: 84921643604     PISSN: 1742206X     EISSN: 17422051     Source Type: Journal    
DOI: 10.1039/c4mb00350k     Document Type: Article

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