Structural analysis of carboline derivatives as inhibitors of MAPKAP K2 using 3D QSAR and docking studies

Journal of Chemical Information and Modeling

Volumn 49, Issue 1, 2009, Pages 53-67

  Nayana, Ravi Shashi ^a   Bommisetty, Suneel Kumar ^a   Singh, Kriti ^a   Bairy, Santhosh Kumar ^a   Nunna, Sivakumari ^b   Pramod, Akula ^a   Muttineni, Ravikumar ^a  

^a Technocrats Industrial Estate   (India)

^b Bioinformatics Division   (India)

Author keywords

[No Author keywords available]

Indexed keywords

3D MODELING; CHEMICAL ANALYSIS; COMPUTATIONAL CHEMISTRY; DIAGNOSIS; DISEASES; HYDROGEN BONDS; LIGANDS; MOLECULAR GRAPHICS; SIGNAL TRANSDUCTION;

CARBOLINE DERIVATIVES; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPUTATIONAL APPROACH; HYDROGEN BOND ACCEPTORS; REGRESSION COEFFICIENT; STRUCTURE ACTIVITY RELATIONSHIPS; STRUCTURE BASED DRUG DESIGNS; VIRTUAL SCREENING STRATEGIES;

STRUCTURAL DESIGN;

CARBOLINE DERIVATIVE; LIGAND; MAP KINASE ACTIVATED KINASE 2; MAP-KINASE-ACTIVATED KINASE 2; PROTEIN SERINE THREONINE KINASE; SIGNAL PEPTIDE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER INTERFACE; DRUG ANTAGONISM; DRUG DESIGN; DRUG SCREENING; ENZYME ACTIVE SITE; HUMAN; HYDROGEN BOND; HYDROPHOBICITY; INFORMATION SCIENCE; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

CARBOLINES; CATALYTIC DOMAIN; DRUG DESIGN; DRUG EVALUATION, PRECLINICAL; HUMANS; HYDROGEN BONDING; HYDROPHOBICITY; INFORMATICS; INTRACELLULAR SIGNALING PEPTIDES AND PROTEINS; LIGANDS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PROTEIN-SERINE-THREONINE KINASES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; USER-COMPUTER INTERFACE;

EID: 61949258316     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci800294y     Document Type: Article

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