Profiling the structural determinants for the selectivity of representative factor-Xa and thrombin inhibitors using combined ligand-based and structure-based approaches

Journal of Chemical Information and Modeling

Volumn 51, Issue 8, 2011, Pages 1966-1985

  Bhunia, Shome S ^a   Roy, Kuldeep K ^a   Saxena, Anil K ^a  

^a CENTRAL DRUG RESEARCH INSTITUTE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BINDING ENERGY; BINDING SITES; ELECTROSTATICS; LIGANDS; MOLECULAR DYNAMICS;

ANTITHROMBOTIC AGENTS; HIGH-AFFINITY INHIBITORS; LIGAND BINDING AFFINITY; MOLECULAR DETERMINANTS; MOLECULAR DYNAMICS SIMULATIONS; SELECTIVE INHIBITORS; STRUCTURAL DETERMINANTS; THROMBIN INHIBITORS;

ENZYMES;

ANTICOAGULANT AGENT; BLOOD CLOTTING FACTOR 10A; FIBRINOLYTIC AGENT; LIGAND; SERINE PROTEINASE INHIBITOR; THROMBIN;

AMINO ACID SEQUENCE; ARTICLE; BINDING SITE; CHEMICAL PHENOMENA; CHEMISTRY; DRUG ANTAGONISM; HUMAN; HYDROGEN BOND; METABOLISM; MOLECULAR DYNAMICS; MOLECULAR GENETICS; PATHOPHYSIOLOGY; PROTEIN BINDING; PROTEIN DATABASE; PROTEIN SECONDARY STRUCTURE; PROTEIN TERTIARY STRUCTURE; SENSITIVITY AND SPECIFICITY; STATIC ELECTRICITY; STRUCTURE ACTIVITY RELATION; THROMBOSIS; X RAY CRYSTALLOGRAPHY;

AMINO ACID SEQUENCE; ANTICOAGULANTS; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DATABASES, PROTEIN; FACTOR XA; FIBRINOLYTIC AGENTS; HUMANS; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; PROTEIN BINDING; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; SENSITIVITY AND SPECIFICITY; SERINE PROTEINASE INHIBITORS; STATIC ELECTRICITY; STRUCTURE-ACTIVITY RELATIONSHIP; THROMBIN; THROMBOSIS;

EID: 80051999980     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200185q     Document Type: Article

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