Molecular modeling studies of 4,5-dihydro-1H-pyrazolo[4,3-h] quinazoline derivatives as potent CDK2/Cyclin a inhibitors using 3D-QSAR and docking

International Journal of Molecular Sciences

Volumn 11, Issue 10, 2010, Pages 3705-3724

  Ai, Yong ^a   Wang, Shao Teng ^a   Sun, Ping Hua ^b   Song, Fa Jun ^a  

^a SOUTH CENTRAL UNIVERSITY FOR NATIONALITIES   (China)

^b JINAN UNIVERSITY   (China)

Author keywords

3D QSAR; CDK2 cyclin A; CoMFA; CoMSIA; Docking

Indexed keywords

4,5 DIHYDRO 1H PYRAZOLO[4,3 H]QUINAZOLINE DERIVATIVE; CYCLIN A; CYCLIN DEPENDENT KINASE 2; QUINAZOLINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; BIOLOGICAL ACTIVITY; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPARATIVE MOLECULAR SIMILARITY INDICES ANALYSIS; CONTROLLED STUDY; CORRELATION COEFFICIENT; DRUG DETERMINATION; DRUG MECHANISM; DRUG POTENCY; DRUG PROTEIN BINDING; DRUG RECEPTOR BINDING; DRUG RESEARCH; DRUG SCREENING; DRUG STRUCTURE; ENZYME INHIBITION; HYDROGEN BOND; IC 50; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; PARTIAL LEAST SQUARES REGRESSION; PREDICTION; PROTEIN PROTEIN INTERACTION; PROTEIN SYNTHESIS INHIBITION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATIC ELECTRICITY; STEREOSPECIFICITY; STRUCTURE ANALYSIS; THREE DIMENSIONAL IMAGING;

3D-QSAR; CDK2/CYCLIN A; COMFA; COMSIA; DOCKING;

AMINO ACID SEQUENCE; CYCLIN A; CYCLIN-DEPENDENT KINASE 2; MOLECULAR DOCKING SIMULATION; MOLECULAR SEQUENCE DATA; PROTEIN BINDING; PROTEIN KINASE INHIBITORS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUINAZOLINES;

EID: 77958120252     PISSN: None     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms11103705     Document Type: Article

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