Elaborate ligand-based modeling and subsequent synthetic exploration unveil new nanomolar Ca 2+/calmodulin-dependent protein kinase II inhibitory leads

Bioorganic and Medicinal Chemistry

Volumn 20, Issue 1, 2012, Pages 377-400

  Shahin, Rand ^a   Taha, Mutasem O ^a  

^a UNIVERSITY OF JORDAN   (Jordan)

Author keywords

Ca 2+ calmodulin dependent protein kinase II; CaMKII ; Cardiovascular diseases; In silico screening; Pharmacophore modeling; Quantitative structure activity relationship; Triazine

Indexed keywords

(4 CHLORO PHENYL) (4,6 DICHOLORO [1,3,5]TRIAZIN 2 YL) AMINE; (4,6 DICHOLORO [1,3,5]TRIAZIN 2 YL) (2 METHOXY PHENYL AMINE); (4,6 DICHOLORO [1,3,5]TRIAZIN 2 YL) (4 NITRO PHENYL) AMINE; (5 CHLORO 2 METHYL PHENYL) (4,6 DICHOLORO [1,3,5]TRIAZIN 2 YL) AMINE; 4 [4 (5 CHLORO 2 METHYL PHENYLAMINO) 6 PENTYLAMINO [1,3,5]TRIAZIN 2 YL]PIPERAZINE; 4 [4 (5 CHLORO 2 METHYL PHENYLAMINO) 6 PENTYLAMINO [1,3,5]TRIAZIN 2 YL]PIPERAZINE 1 CARBOXYLIC ACID TERT BUTYL ESTER; 4 [4 ALKYLAMINO 6 (PHENYLAMINO) [1,3,5]TRIAZIN 2 YL]PIPERAZINE 1 CARBOXYLIC ACID TERT BUTYL ESTER DERIVATIVE; 4 [4 ETHYLAMINO 6 (2 METHOXY PHENYLAMINO) [1,3,5]TRIAZIN 2 YL]PIPERAZINE 1 CARBOXYLIC ACID TERT BUTYL ESTER; 6 [4 (2 DIMETHYLAMINO ETHYL) PIPERAZINE 1 YL] N' ALKYL [1,3,5]TRIAZINE 2,4 DIAMINE; 6 [4 (2 DIMETHYLAMINO ETHYL) PIPERAZINE 1 YL] N' ETHYL N' (2 METHOXY PHENYL) [1,3,5]TRIAZINE 2,4 DIAMINE; 6 [4 (2 DIMETHYLAMINO ETHYL) PIPERAZINE 1 YL] N' ISOPROPYL N' (2 METHOXY PHENYL) [1,3,5]TRIAZINE 2,4 DIAMINE; 6 CHLORO 1,3,5 TRIAZIN 2,4 DIAMINE DERIVATIVE; 6 CHLORO N (2 METHOXY 4 METHYL PHENYL) N' PENTYL [1,3,5]TRIAZINE 2,4 DIAMINE; 6 CHLORO N (4 CHLORO PHENYL) N' ETHYL [1,3,5]TRIAZINE 2,4 DIAMINE; 6 CHLORO N (4 CHLORO PHENYL) N' PENTYL [1,3,5]TRIAZINE 2,4 DIAMINE; 6 CHLORO N (4 NITRO PHENYL) N' PENTYL [1,3,5]TRIAZINE 2,4 DIAMINE; 6 CHLORO N (5 CHLORO 2 METHYL PHENYL) N' ETHYL [1,3,5]TRIAZINE 2,4 DIAMINE; 6 CHLORO N (5 CHLORO 2 METHYL PHENYL) N' ISOPROPYL [1,3,5]TRIAZINE 2,4 DIAMINE; 6 CHLORO N (5 CHLORO 2 METHYL PHENYL) N' PENTYL [1,3,5]TRIAZINE 2,4 DIAMINE; 6 CHLORO N ETHYL N' (2 METHOXY PHENYL) [1,3,5]TRIAZINE 2,4 DIAMINE; 6 CHLORO N ISOPROPYL N' (2 METHOXY 4 METHYL PHENYL) N' PENTYL [1,3,5]TRIAZINE 2,4 DIAMINE; 6 CHLORO N ISOPROPYL N' (2 METHOXY PHENYL) [1,3,5]TRIAZINE 2,4 DIAMINE; CALCIUM CALMODULIN DEPENDENT PROTEIN KINASE II INHIBITOR; N (5 CHLORO 2 METHYL PHENYL) 6 [4 (2 DIMETHYLAMINOETHYL)PIPERAZIN 1 YL] N' ETHYL [1,3,5]TRIAZINE 2,4 DIAMINE; N (5 CHLORO 2 METHYL PHENYL) 6 [4 (2 DIMETHYLAMINOETHYL)PIPERAZIN 1 YL] N' ISOPROPYL [1,3,5]TRIAZINE 2,4 DIAMINE; N (5 CHLORO 2 METHYL PHENYL) 6 [4 (2 DIMETHYLAMINOETHYL)PIPERAZIN 1 YL] N' PENTYL [1,3,5]TRIAZINE 2,4 DIAMINE; N ETHYL N' (2 METHOXY PHENYL) 6 PIPERAZIN 1 YL [1,3,5]TRIAZINE 2,4 DIAMINE; PROTEIN SERINE THREONINE KINASE INHIBITOR; TRIAZINE DERIVATIVE; UNCLASSIFIED DRUG; UNINDEXED DRUG;

ARTICLE; CALCULATION; COMPUTER MODEL; CONTROLLED STUDY; DRUG RECEPTOR BINDING; DRUG SCREENING; DRUG STRUCTURE; DRUG SYNTHESIS; GENETIC ALGORITHM; HYDROGEN BOND; IC 50; INTERMETHOD COMPARISON; LIGAND BINDING; MULTIPLE REGRESSION; PHARMACOPHORE; PREDICTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEIVER OPERATING CHARACTERISTIC; STRUCTURE ACTIVITY RELATION; VALIDITY;

ALGORITHMS; CALCIUM-CALMODULIN-DEPENDENT PROTEIN KINASE TYPE 2; ENZYME ACTIVATION; LIGANDS; MODELS, MOLECULAR; PROTEIN KINASE INHIBITORS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REGRESSION ANALYSIS; ROC CURVE;

EID: 84855197045     PISSN: 09680896     EISSN: 14643391     Source Type: Journal    
DOI: 10.1016/j.bmc.2011.10.071     Document Type: Article

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