Exploring the role of water molecules for docking and receptor guided 3D-QSAR analysis of naphthyridine derivatives as spleen tyrosine kinase (Syk) inhibitors

Journal of Chemical Information and Modeling

Volumn 52, Issue 10, 2012, Pages 2619-2630

  Kaur, Maninder ^a   Bahia, Malkeet Singh ^a   Silakari, Om ^a  

^a PUNJABI UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; COMPUTATIONAL CHEMISTRY; ENZYME INHIBITION; MOLECULAR GRAPHICS;

CONTOUR PLOT; ENZYME INHIBITORS; NAPHTHYRIDINE; ROLE OF WATER; SPLEEN TYROSINE KINASE; STRUCTURAL FEATURE; THERAPEUTIC AGENTS; WATER MOLECULE;

MOLECULES;

ADENOSINE TRIPHOSPHATE; NAPHTHYRIDINE DERIVATIVE; PROTEIN KINASE INHIBITOR; PROTEIN KINASE SYK; PROTEIN TYROSINE KINASE; SIGNAL PEPTIDE; WATER;

ARTICLE; BINDING COMPETITION; CHEMISTRY; DRUG ANTAGONISM; DRUG DESIGN; ENZYME ACTIVE SITE; ENZYMOLOGY; HUMAN; MOLECULAR DOCKING; PROTEIN BINDING; PROTEIN SECONDARY STRUCTURE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SPLEEN; X RAY CRYSTALLOGRAPHY;

ADENOSINE TRIPHOSPHATE; BINDING, COMPETITIVE; CATALYTIC DOMAIN; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; HUMANS; INTRACELLULAR SIGNALING PEPTIDES AND PROTEINS; MOLECULAR DOCKING SIMULATION; NAPHTHYRIDINES; PROTEIN BINDING; PROTEIN KINASE INHIBITORS; PROTEIN STRUCTURE, SECONDARY; PROTEIN-TYROSINE KINASES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SPLEEN; WATER;

EID: 84867803669     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300227f     Document Type: Article

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