Structural basis of valmerins as dual inhibitors of GSK3β/CDK5

Journal of Molecular Modeling

Volumn 20, Issue 9, 2014, Pages 1-11

  Li, Xiaolong ^a   Wang, Xiaowei ^b   Tian, Zibin ^b   Zhao, Houling ^a   Liang, Da ^a   Li, Weisong ^a   Qiu, Yujin ^a   Lu, Shaoyong ^c  

^a WEIFANG MEDICAL UNIVERSITY   (China)

^b QINGDAO UNIVERSITY   (China)

^c SHANGHAI JIAO TONG UNIVERSITY SCHOOL OF MEDICINE   (China)

Author keywords

GSK3 CDK5; MD simulation; MM PBSA; Molecular docking; PCA

Indexed keywords

CYCLIN DEPENDENT KINASE 5; CYCLIN DEPENDENT KINASE 5 INHIBITOR; CYCLIN DEPENDENT KINASE INHIBITOR; GLYCOGEN SYNTHASE KINASE 3 INHIBITOR; GLYCOGEN SYNTHASE KINASE 3BETA; GLYCOGEN SYNTHASE KINASE 3BETA INHIBITOR; UNCLASSIFIED DRUG; VALMERIN 19; GLYCOGEN SYNTHASE KINASE 3; GLYCOGEN SYNTHASE KINASE 3 BETA; INDOLIZIDINE DERIVATIVE; LIGAND; PROTEIN BINDING; PROTEIN KINASE INHIBITOR; UREA; VALMERIN-19;

ARTICLE; CATALYSIS; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; DIELECTRIC CONSTANT; ENERGY TRANSFER; HYDROGEN BOND; HYDROPHOBICITY; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; PROTEIN CONFORMATION; STATIC ELECTRICITY; SURFACE AREA; ANALOGS AND DERIVATIVES; ANTAGONISTS AND INHIBITORS; BINDING SITE; CHEMISTRY; CLUSTER ANALYSIS; COMPUTER AIDED DESIGN; DRUG DESIGN; DRUG STABILITY; ENZYME STABILITY; METABOLISM; MOLECULARLY TARGETED THERAPY; STRUCTURE ACTIVITY RELATION; SURFACE PROPERTY;

BINDING SITES; CLUSTER ANALYSIS; COMPUTER-AIDED DESIGN; CYCLIN-DEPENDENT KINASE 5; DRUG DESIGN; DRUG STABILITY; ENERGY TRANSFER; ENZYME STABILITY; GLYCOGEN SYNTHASE KINASE 3; INDOLIZIDINES; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR TARGETED THERAPY; PRINCIPAL COMPONENT ANALYSIS; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN KINASE INHIBITORS; STRUCTURE-ACTIVITY RELATIONSHIP; SURFACE PROPERTIES; UREA;

EID: 84952304306     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2407-1     Document Type: Article

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