Exploring the structure requirement for PKCθ inhibitory activity of pyridinecarbonitrile derivatives: An in silico analysis

Journal of Molecular Graphics and Modelling

Volumn 34, Issue , 2012, Pages 76-88

  Li, Yan ^a   Hao, Ming ^a   Ren, Hong ^b,c   Zhang, Shuwei ^a   Wang, Xia ^d   Ma, Ming ^d   Li, Guohui ^c   Yang, Ling ^c  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^b SHANDONG UNIVERSITY   (China)

^c DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^d NORTHWEST A F UNIVERSITY   (China)

Author keywords

3D QSAR; CoMFA; CoMSIA; Molecular docking; Molecular dynamics; Protein kinase C

Indexed keywords

3D CONTOURS; 3D-QSAR; AMINO ACID RESIDUES; COMFA; COMPUTATIONAL MODEL; COMSIA; DEVELOPED MODEL; IN-SILICO; INHIBITORY ACTIVITY; LIGAND COMPOUNDS; MOLECULAR DOCKING; MOLECULAR DYNAMICS SIMULATIONS; PREDICTIVE CAPABILITIES;

ALIGNMENT; AMINO ACIDS; COMPUTATIONAL CHEMISTRY; MOLECULAR DYNAMICS; MOLECULAR MODELING; SCAFFOLDS (BIOLOGY);

THREE DIMENSIONAL;

AMINO ACID; ASPARAGINE; LEUCINE; OCTANOL; PROTEIN KINASE C INHIBITOR; PROTEIN KINASE C THETA; PROTEIN KINASE C THETA INHIBITOR; UNCLASSIFIED DRUG; WATER;

ARTICLE; CHEMICAL STRUCTURE; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPARATIVE MOLECULAR SIMILARITY INDICES ANALYSIS; COMPUTER MODEL; DATA BASE; HYDROGEN BOND; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

ALGORITHMS; AMINO ACID MOTIFS; CATALYTIC DOMAIN; HUMANS; HYDROGEN BONDING; ISOENZYMES; MOLECULAR DYNAMICS SIMULATION; NITRILES; PRINCIPAL COMPONENT ANALYSIS; PROTEIN BINDING; PROTEIN KINASE C; PROTEIN KINASE INHIBITORS; PYRIDINES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84862809654     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2011.12.010     Document Type: Article

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