Discovery and optimization of triazine derivatives as ROCK1 inhibitors: Molecular docking, molecular dynamics simulations and free energy calculations

Molecular BioSystems

Volumn 9, Issue 3, 2013, Pages 361-374

  Shen, Mingyun ^a   Zhou, Shunye ^a   Li, Youyong ^a   Pan, Peichen ^a   Zhang, Liling ^a   Hou, Tingjun ^a  

^a SOOCHOW UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

PROTEIN KINASE INHIBITOR; PYRIMIDINE DERIVATIVE; RHO KINASE; ROCK1 PROTEIN, HUMAN; TRIAZINE DERIVATIVE;

ARTICLE; CHEMICAL PHENOMENA; CHEMISTRY; DRUG ANTAGONISM; DRUG DEVELOPMENT; ENZYME ACTIVE SITE; HUMAN; HYDROGEN BOND; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PROTEIN BINDING; PROTEIN MOTIF; THERMODYNAMICS; TUMOR CELL LINE;

AMINO ACID MOTIFS; CATALYTIC DOMAIN; CELL LINE, TUMOR; DRUG DISCOVERY; HUMANS; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN KINASE INHIBITORS; PYRIMIDINES; RHO-ASSOCIATED KINASES; THERMODYNAMICS; TRIAZINES;

MLCS; MLOWN;

EID: 84875863879     PISSN: 1742206X     EISSN: 17422051     Source Type: Journal    
DOI: 10.1039/c2mb25408e     Document Type: Article

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