Rehabilitating drug-induced long-QT promoters: In-silico design of hERG-neutral cisapride analogues with retained pharmacological activity

BMC Pharmacology and Toxicology

Volumn 15, Issue 1, 2014, Pages

  Durdagi, Serdar ^a,b   Randall, Trevor ^a   Duff, Henry J ^a   Chamberlin, Adam ^a   Noskov, Sergei Y ^a  

^a UNIVERSITY OF CALGARY   (Canada)

^b BAHCESEHIR UNIVERSITY   (Turkey)

Author keywords

5HT 4 receptor; A2A adenosine receptor; Drug databases; Drug design; hERG K channel; Molecular docking; Molecular dynamics simulations

Indexed keywords

ADENOSINE RECEPTOR; CISAPRIDE; POTASSIUM CHANNEL HERG; ADENOSINE A2A RECEPTOR; DRUG DERIVATIVE; ERG1 POTASSIUM CHANNEL; GASTROINTESTINAL AGENT; SEROTONIN 4 RECEPTOR;

ARTICLE; BINDING SITE; CARDIOTOXICITY; COMPUTER MODEL; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PROCESS MODEL; PROTEIN FUNCTION; PROTEIN PROTEIN INTERACTION; PROTEIN TARGETING; QT PROLONGATION; TOXICITY TESTING; CHEMICALLY INDUCED DISORDER; CHEMISTRY; DRUG DESIGN; HUMAN; LONG QT SYNDROME; METABOLISM;

CISAPRIDE; DRUG DESIGN; ETHER-A-GO-GO POTASSIUM CHANNELS; GASTROINTESTINAL AGENTS; HUMANS; LONG QT SYNDROME; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; RECEPTOR, ADENOSINE A2A; RECEPTORS, SEROTONIN, 5-HT4;

EID: 84908133792     PISSN: None     EISSN: 20506511     Source Type: Journal    
DOI: 10.1186/2050-6511-15-14     Document Type: Article

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