In silico modellingpharmacophores and hERG channel models

Novartis Foundation Symposium

Volumn 266, Issue , 2005, Pages 171-181

  Recanatini, Maurizio ^a   Cavalli, Andrea ^a   Masetti, Matteo ^a  

^a UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIARRHYTHMIC AGENT; ERG1 POTASSIUM CHANNEL; LIGAND; POTASSIUM CHANNEL BLOCKING AGENT; VOLTAGE GATED POTASSIUM CHANNEL;

AMINO ACID SEQUENCE; ANIMAL; BIOLOGY; CHANNEL GATING; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; LONG QT SYNDROME; MOLECULAR GENETICS; REVIEW; SEQUENCE HOMOLOGY;

AMINO ACID SEQUENCE; ANIMALS; ANTI-ARRHYTHMIA AGENTS; COMPUTATIONAL BIOLOGY; ION CHANNEL GATING; LIGANDS; LONG QT SYNDROME; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR SEQUENCE DATA; POTASSIUM CHANNEL BLOCKERS; POTASSIUM CHANNELS, VOLTAGE-GATED; SEQUENCE HOMOLOGY, AMINO ACID;

EID: 23844448844     PISSN: 15282511     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Conference Paper

References (27)

1. Cavalli A, Greco G, Novellino E, Recanatini M 2000 Linking CoMFA and protein homology models of enzyme-inhibitor interactions: an application to non-steroidal aromatase inhibitors. Bioorg Med Chem 8:2771-2780
2. + channel blockers. J Med Chem 45:3844-3853
3. Cohen BE, Grabe M, Jan LY 2003 Answers and questions from the KvAP structures. Neuron 39:395-400
4. De Ponti F, Poluzzi E, Cavalli A, Recanatini M, Montanaro N 2002 Safety of non-antiarrhythmic drugs that prolong the QT interval or induce torsades de pointes: an overview. Drug Safety 25:263-286
5. Domene C, Bond PJ, Sansom MS 2003 Membrane protein simulations: ion channels and bacterial outer membrane proteins. Adv Protein Chem 66:159-193
6. + conduction and selectivity. Science 280:69-77
7. Ekins S 2003 In silico approaches to predicting drug metabolism, toxicology and beyond. Biochem Soc Trans 31:611-614
8. Ekins S, Crumb WJ, Sarazan RD, Wikel JH, Wrighton SA 2002 Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel. J Pharmacol Exp Ther 301:427-434
9. Giorgetti A, Carloni P 2003 Molecular modeling of ion channels: structural predictions. Curr Opin Chem Biol 7:150-156
10. Hansch C, Klein TE 1986 Molecular graphics and QSAR in the study of enzyme-ligand interactions. On the definition of bioreceptors. Acc Chem Res 19:392-400
11. Jiang Y, Lee A, Chen J et al 2002 Crystal structure and mechanism of a calcium-gated potassium channel. Nature 417:515-522
12. Klebe G 1998 Comparative molecular similarity indices: CoMSIA. In: Kubinyi H, Folkers G, Martin YC (eds) 3DQSAR in drug design. Kluwer Academic Publishers, Great Britain, p 87-104
13. Luzhkov VB, Nilsson J, Arhem P, Aqvist J 2003 Computational modelling of the open-state Kv 1.5 ion channel block by bupivacaine. Biochim Biophys Acta 1652:35-51
14. MacKinnon R 2003 Potassium channels. FEBS Lett 555:62-65
15. Mitcheson JS, Perry MD 2003 Molecular determinants of high-affinity drug binding to HERG channels. Curr Opin Drug Discov Devel 6:667-674
16. Mitcheson JS, Chen J, Lin M, Culberson C, Sanguinetti MC 2000 A structural basis for drug-induced long QT syndrome. Proc Natl Acad Sci USA 97:12329-12333
17. Moreno I, Caballero R, Gonzalez T et al 2003 Effects of irbesartan on cloned potassium channels involved in human cardiac repolarization. J Pharmacol Exp Ther 304:862-873
18. Morgan TK Jr, Sullivan ME 1992 An overview of class III electrophysiological agents: a new generation of antiarrhythmic therapy. Prog Med Chem 29:65-108
19. Pearlstein RA, Vaz RJ, Kang J et al 2003a Characterization of HERG potassium channel inhibition using CoMSiA 3D QSAR and homology modeling approaches. Bioorg Med Chem Lett 13:1829-1835
20. + channel. A model for bad behavior. J Med Chem 46:2017-2022
21. Sanchez-Chapula JA, Navarro-Polanco RA, Culberson C, Chen J, Sanguinetti MC 2002 Molecular determinants of voltage-dependent human ether-a-go-go related gene (HERG) K+ channel block. J Biol Chem 277:23587-23595
22. Sansom MS, Shrivastava IH, Bright JN et al 2002 Potassium channels: structures, models, simulations. Biochim Biophys Acta 1565:294-307
23. Singh BN, Vaughan Williams EM 1970 A third class of anti-arrhythmic action. Effects on atrial and ventricular intracellular potentials, and other pharmacological actions on cardiac muscle, of MJ 1999 and AH 3474. Br J Pharmacol 39:675-687
24. + channel. Open-channel block by methanesulfonanilides. Circ Res 78:499-503
25. + channel S5P extracellular linker: role of an amphipathic alpha-helix in C-type inactivation. J Biol Chem 278:42136-42148
26. van de Waterbeemd H, Gifford E 2003 ADMET in silico modelling: towards prediction paradise? Nat Rev Drug Discov 2:192-204
27. Warmke JW, Ganetzky B 1994 A family of potassium channel genes related to eag in Drosophila and mammals. Proc Natl Acad Sci USA 91:3438-3442