Combined 3D-QSAR, molecular docking, and molecular dynamics study on piperazinyl-glutamate-pyridines/pyrimidines as potent P2Y12 antagonists for inhibition of platelet aggregation

Journal of Chemical Information and Modeling

Volumn 51, Issue 10, 2011, Pages 2560-2572

  Hao, Ming ^a   Li, Yan ^a   Wang, Yonghua ^b   Yan, Yulian ^a   Zhang, Shuwei ^a  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^b NORTHWEST A F UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS; MOLECULAR MODELING; PLATELETS; PYRIDINE; STATISTICAL METHODS;

10-FOLD CROSS-VALIDATION; COMPARATIVE MOLECULAR FIELD ANALYSIS; CORRELATION COEFFICIENT; INHIBITION OF PLATELET AGGREGATION; LEAVE-ONE-OUT CROSS VALIDATIONS; MOLECULAR DYNAMICS METHODS; STATISTICAL SIGNIFICANCE; THREE DIMENSIONAL QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP (3D QSAR);

COMPUTATIONAL CHEMISTRY;

GLUTAMIC ACID; PIPERAZINE; PIPERAZINE DERIVATIVE; PURINERGIC P2Y RECEPTOR ANTAGONIST; PURINERGIC P2Y12 RECEPTOR; PYRIDINE; PYRIDINE DERIVATIVE; PYRIMIDINE; PYRIMIDINE DERIVATIVE; SINGLE HETEROCYCLIC RINGS;

ARTICLE; BIOAVAILABILITY; CHEMISTRY; DRUG EFFECT; HUMAN; METABOLISM; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REPRODUCIBILITY; THROMBOCYTE AGGREGATION;

BIOLOGICAL AVAILABILITY; GLUTAMIC ACID; HETEROCYCLIC COMPOUNDS, 1-RING; HUMANS; MOLECULAR DYNAMICS SIMULATION; PIPERAZINES; PLATELET AGGREGATION; PROTEIN CONFORMATION; PURINERGIC P2Y RECEPTOR ANTAGONISTS; PYRIDINES; PYRIMIDINES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTORS, PURINERGIC P2Y12; REPRODUCIBILITY OF RESULTS;

EID: 80054907298     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci2002878     Document Type: Article

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