Exploring the selectivity of a ligand complex with CDK2/CDK1: A molecular dynamics simulation approach

Journal of Molecular Recognition

Volumn 25, Issue 10, 2012, Pages 504-512

  Tripathi, Sunil Kumar ^a   Singh, Sanjeev Kumar ^a   Singh, Poonam ^b   Chellaperumal, Palanisamy ^a   Reddy, Karnati Konda ^a   Selvaraj, Chandrabose ^a  

^a ALAGAPPA UNIVERSITY   (India)

^b CENTRAL DRUG RESEARCH INSTITUTE   (India)

Author keywords

binding selectivity; cyclin dependent kinases; energetic analysis; homology modeling; MM GB SA; molecular dynamics

Indexed keywords

3 (7 (BENZYLAMINO) 3 ISOPROPYLPYRAZOLO(1,5 A)PYRIMIDIN 5 YLAMINO) 1,2,4 BUTANETRIOL; 3-(7-(BENZYLAMINO)-3-ISOPROPYLPYRAZOLO(1,5-A)PYRIMIDIN-5-YLAMINO)-1,2,4-BUTANETRIOL; ANTINEOPLASTIC AGENT; CDK2 PROTEIN, HUMAN; CYCLIN DEPENDENT KINASE 1; CYCLIN DEPENDENT KINASE 2; LEUCINE; LIGAND; PROTEIN KINASE INHIBITOR; PYRAZOLE DERIVATIVE; PYRIMIDINE DERIVATIVE;

AMINO ACID SEQUENCE; ARTICLE; CELL CYCLE; CHEMISTRY; DRUG ANTAGONISM; HUMAN; KINETICS; MOLECULAR DYNAMICS; MOLECULAR GENETICS; THERMODYNAMICS; TUMOR CELL CULTURE;

AMINO ACID SEQUENCE; ANTINEOPLASTIC AGENTS; CDC2 PROTEIN KINASE; CELL CYCLE; CYCLIN-DEPENDENT KINASE 2; HUMANS; KINETICS; LEUCINE; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; PROTEIN KINASE INHIBITORS; PYRAZOLES; PYRIMIDINES; THERMODYNAMICS; TUMOR CELLS, CULTURED;

EID: 84866410557     PISSN: 09523499     EISSN: 10991352     Source Type: Journal    
DOI: 10.1002/jmr.2216     Document Type: Article

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