A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity

Toxicology Letters

Volumn 230, Issue 3, 2014, Pages 382-392

  Anwar Mohamed, Anwar ^a,b   Barakat, Khaled H ^a   Bhat, Rakesh ^c   Noskov, Sergei Y ^b   Tyrrell, D Lorne ^a,c   Tuszynski, Jack A ^a,c   Houghton, Michael ^a,c  

^a UNIVERSITY OF ALBERTA   (Canada)

^b UNIVERSITY OF CALGARY   (Canada)

^c UNIVERSITY OF ALBERTA   (Canada)

Author keywords

Anti HCV drugs; BMS 986094; Cardiotoxicity; Computational modelling; Docking; HERG; Ion channels; Predictive toxicology

Indexed keywords

POTASSIUM CHANNEL HERG; ANTIVIRUS AGENT; POTASSIUM CHANNEL BLOCKING AGENT;

ARTICLE; BINDING AFFINITY; BIOASSAY; CARDIOTOXICITY; COMPUTER SIMULATION; HUMAN; HUMAN CELL; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; PREDICTIVE VALUE; PROTEIN CONFORMATION; SENSITIVITY AND SPECIFICITY; VALIDATION PROCESS; ANTAGONISTS AND INHIBITORS; CELL CULTURE; CLUSTER ANALYSIS; DRUG SCREENING; LONG QT SYNDROME; PATCH CLAMP TECHNIQUE; PRINCIPAL COMPONENT ANALYSIS;

ANTIVIRAL AGENTS; CARDIOTOXICITY; CELLS, CULTURED; CLUSTER ANALYSIS; DRUG EVALUATION, PRECLINICAL; ETHER-A-GO-GO POTASSIUM CHANNELS; HUMANS; LONG QT SYNDROME; MOLECULAR DYNAMICS SIMULATION; PATCH-CLAMP TECHNIQUES; POTASSIUM CHANNEL BLOCKERS; PRINCIPAL COMPONENT ANALYSIS; PROTEIN CONFORMATION; SENSITIVITY AND SPECIFICITY;

EID: 84907653291     PISSN: 03784274     EISSN: 18793169     Source Type: Journal    
DOI: 10.1016/j.toxlet.2014.08.007     Document Type: Article

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