메뉴 건너뛰기




Volumn 37, Issue 4, 2006, Pages 291-296

In silico prediction of drug-hERG potassium channel interaction

Author keywords

hERG; Ligand based prediction; Potassium channel; Receptor based prediction

Indexed keywords

1 [2 (6 METHYL 2 PYRIDYL)ETHYL] 4 (4 METHYLSULFONYLAMINOBENZOYL)PIPERIDINE; 1' (6 CYANO 1,2,3,4 TETRAHYDRO 2 NAPHTHYL) 3,4 DIHYDRO 6 METHANESULFONAMIDOSPIRO[2H 1 BENZOPYRAN 2,4' PIPERIDIN] 4 OL; 2 [1 (3 DIMETHYLAMINOPROPYL) 3 INDOLYL] 3 (3 INDOLYL)MALEIMIDE; ALANINE; AMSACRINE; ASTEMIZOLE; CISAPRIDE; CLOBUTINOL; CLOFILIUM; DOFETILIDE; DRONEDARONE; FLUVOXAMINE; GREPAFLOXACIN; HALOFANTRINE; IRBESARTAN; ISOLEUCINE; LIGAND; MICONAZOLE; PHENYLALANINE; POTASSIUM CHANNEL HERG; PRAZOSIN; PROPAFENONE; SERTINDOLE; TERFENADINE; TERIKALANT; TYROSINE; VALINE;

EID: 33746795794     PISSN: 10005048     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (2)

References (45)
  • 1
    • 2442562493 scopus 로고    scopus 로고
    • Drugs, hERG, and sudden death
    • Brown AM. Drugs, hERG, and sudden death. Cell Calcium, 2004, 35(6):543-547.
    • (2004) Cell Calcium , vol.35 , Issue.6 , pp. 543-547
    • Brown, A.M.1
  • 2
    • 4544342928 scopus 로고    scopus 로고
    • Ion channels: Potassium channels and the atomic basis of selective ion conduction (Nobel Lecture)
    • MacKinnon R. Ion channels: Potassium channels and the atomic basis of selective ion conduction (Nobel Lecture). Angew Chem Intl Ed, 2004, 43(33):4 265-4 277.
    • (2004) Angew Chem Intl Ed , vol.43 , Issue.33 , pp. 4265-4277
    • MacKinnon, R.1
  • 3
    • 0028292927 scopus 로고
    • A family of potassium channel genes related to eag in Drosophila and mammals
    • Warmke JW, Ganetzky B. A family of potassium channel genes related to eag in Drosophila and mammals. Proc Natl Acad Sci USA, 1994, 91(8):3 438-3 442.
    • (1994) Proc Natl Acad Sci USA , vol.91 , Issue.8 , pp. 3438-3442
    • Warmke, J.W.1    Ganetzky, B.2
  • 5
    • 0032567106 scopus 로고    scopus 로고
    • Crystal structure and functional analysis of the HERG potassium channel N terminus: A eukaryotic PAS domain
    • Morais Cabral JH, Lee A, Cohen SL, et al. Crystal structure and functional analysis of the HERG potassium channel N terminus: a eukaryotic PAS domain. Cell, 1998, 95(5):649-655.
    • (1998) Cell , vol.95 , Issue.5 , pp. 649-655
    • Morais Cabral, J.H.1    Lee, A.2    Cohen, S.L.3
  • 6
    • 0036845677 scopus 로고    scopus 로고
    • Structural and functional role of the extracellular s5-p linker in the HERG potassium channel
    • Liu J, Zhang M, Jiang M, et al. Structural and functional role of the extracellular s5-p linker in the HERG potassium channel. J Gen Physiol, 2002, 120(5):723-737.
    • (2002) J Gen Physiol , vol.120 , Issue.5 , pp. 723-737
    • Liu, J.1    Zhang, M.2    Jiang, M.3
  • 7
    • 19944430549 scopus 로고    scopus 로고
    • +-ion channel: A novel link between long QT syndrome and sudden infant death syndrome
    • +-ion channel: a novel link between long QT syndrome and sudden infant death syndrome. Am J Cardiol, 2005, 95(3):433-434.
    • (2005) Am J Cardiol , vol.95 , Issue.3 , pp. 433-434
    • Christiansen, M.1    Tonder, N.2    Larsen, L.A.3
  • 8
    • 14544268139 scopus 로고    scopus 로고
    • + channel blockade: Current knowledge and strategies for the early prediction during drug development
    • + channel blockade: current knowledge and strategies for the early prediction during drug development. Med Res Rev, 2005, 25 (2):133-166.
    • (2005) Med Res Rev , vol.25 , Issue.2 , pp. 133-166
    • Recanatini, M.1    Poluzzi, E.2    Masetti, M.3
  • 9
    • 0033779250 scopus 로고    scopus 로고
    • Drug-induced proarrhythmic effects: Assessment of changes in QT interval
    • Sheridan DJ. Drug-induced proarrhythmic effects: assessment of changes in QT interval. Br J Clin Pharmacol, 2000, 50(4):297-302.
    • (2000) Br J Clin Pharmacol , vol.50 , Issue.4 , pp. 297-302
    • Sheridan, D.J.1
  • 10
    • 0442278007 scopus 로고    scopus 로고
    • + current in heart: Molecular basis, functional diversity, and contribution to repolarization
    • + current in heart: molecular basis, functional diversity, and contribution to repolarization. Acta Pharmacol Sin, 2004, 25(2):137-145.
    • (2004) Acta Pharmacol Sin , vol.25 , Issue.2 , pp. 137-145
    • Cheng, J.H.1    Kodama, I.2
  • 11
    • 1542298958 scopus 로고    scopus 로고
    • Pharmacology of cardiac potassium channels
    • Tamargo J, Caballero R, Gomez R, et al. Pharmacology of cardiac potassium channels. Cardiovasc Res, 2004, 62(1):9-33.
    • (2004) Cardiovasc Res , vol.62 , Issue.1 , pp. 9-33
    • Tamargo, J.1    Caballero, R.2    Gomez, R.3
  • 12
    • 0035313235 scopus 로고    scopus 로고
    • Molecular biology and the prolonged QT syndromes
    • Towbin JA, Vatta M. Molecular biology and the prolonged QT syndromes. Am J Med 2001, 110(5):385-398.
    • (2001) Am J Med , vol.110 , Issue.5 , pp. 385-398
    • Towbin, J.A.1    Vatta, M.2
  • 13
    • 0142209158 scopus 로고    scopus 로고
    • Drug induced QT prolongation and torsades de pointes
    • Yap YG, Camm AJ. Drug induced QT prolongation and torsades de pointes. Heart, 2003, 89(11):1363-1372.
    • (2003) Heart , vol.89 , Issue.11 , pp. 1363-1372
    • Yap, Y.G.1    Camm, A.J.2
  • 14
    • 1442306232 scopus 로고    scopus 로고
    • Drug-induced prolongation of the QT interval
    • Roden DM. Drug-induced prolongation of the QT interval. N Engl J Med 2004, 350(10):1013-1022.
    • (2004) N Engl J Med , vol.350 , Issue.10 , pp. 1013-1022
    • Roden, D.M.1
  • 16
    • 1642370447 scopus 로고    scopus 로고
    • Physicochemical features of the hERG channel drug binding site
    • Fernandez D, Ghanta A, Kauffman GW, et al. Physicochemical features of the hERG channel drug binding site. J Biol Chem, 2004, 279(11):10 120-10 127.
    • (2004) J Biol Chem , vol.279 , Issue.11 , pp. 10120-10127
    • Fernandez, D.1    Ghanta, A.2    Kauffman, G.W.3
  • 17
    • 0034710933 scopus 로고    scopus 로고
    • A structural basis for drug-induced long QT syndrome
    • Mitcheson JS, Chen J, Lin M, et al. A structural basis for drug-induced long QT syndrome. Proc Natl Acad Sci USA, 2000, 97(22): 12 329-12 333.
    • (2000) Proc Natl Acad Sci USA , vol.97 , Issue.22 , pp. 12329-12333
    • Mitcheson, J.S.1    Chen, J.2    Lin, M.3
  • 18
    • 0037364162 scopus 로고    scopus 로고
    • ADMET in silico modelling: Towards prediction paradise?
    • van de Waterbeemd H, Gifford E. ADMET in silico modelling: towards prediction paradise? Nat Rev Drug Discov, 2003, 2(3):192-204.
    • (2003) Nat Rev Drug Discov , vol.2 , Issue.3 , pp. 192-204
    • van de Waterbeemd, H.1    Gifford, E.2
  • 19
    • 0038407463 scopus 로고    scopus 로고
    • Voltage-dependent profile of human ether-a-go-go-related gene channel block is influenced by a single residue in the S6 transmembrane domain
    • Sanchez-Chapula JA, Ferrer T, Navarro-Polanco RA, et al. Voltage-dependent profile of human ether-a-go-go-related gene channel block is influenced by a single residue in the S6 transmembrane domain. Mol Pharmacol, 2003, 63(5):1051-1058.
    • (2003) Mol Pharmacol , vol.63 , Issue.5 , pp. 1051-1058
    • Sanchez-Chapula, J.A.1    Ferrer, T.2    Navarro-Polanco, R.A.3
  • 20
    • 17144420547 scopus 로고    scopus 로고
    • Blockade of HERG cardiac K + current by antifungal drug miconazole
    • Kikuchi K, Nagatomo T, Abe H, et al. Blockade of HERG cardiac K + current by antifungal drug miconazole. Br J Pharmacol, 2005, 144(6):840-848.
    • (2005) Br J Pharmacol , vol.144 , Issue.6 , pp. 840-848
    • Kikuchi, K.1    Nagatomo, T.2    Abe, H.3
  • 21
    • 8644254252 scopus 로고    scopus 로고
    • Direct block of hERG potassium channels by the protein kinase C inhibitor bisindolylmaleimide I (GF109203X)
    • Thomas D, Hammerling BC, Wimmer AB, et al. Direct block of hERG potassium channels by the protein kinase C inhibitor bisindolylmaleimide I (GF109203X). Cardiovasc Res, 2004, 64(3): 467-476.
    • (2004) Cardiovasc Res , vol.64 , Issue.3 , pp. 467-476
    • Thomas, D.1    Hammerling, B.C.2    Wimmer, A.B.3
  • 22
    • 8444244427 scopus 로고    scopus 로고
    • + channel blockade by the antiarrhythmic agent dronedarone: Resistance to mutations of the S6 residues Y652 and F656
    • + channel blockade by the antiarrhythmic agent dronedarone: resistance to mutations of the S6 residues Y652 and F656. Biochem Biophys Res Commun, 2004, 325(3):883-891.
    • (2004) Biochem Biophys Res Commun , vol.325 , Issue.3 , pp. 883-891
    • Ridley, J.M.1    Milnes, J.T.2    Witchel, H.J.3
  • 23
    • 6944227711 scopus 로고    scopus 로고
    • A common antitussive drug, clobutinol, precipitates the long QT syndrome 2
    • Bellocq C, Wilders R, Schott JJ, et al. A common antitussive drug, clobutinol, precipitates the long QT syndrome 2. Mol Pharmacol, 2004, 66(5):1 093-1 102.
    • (2004) Mol Pharmacol , vol.66 , Issue.5 , pp. 1093-1102
    • Bellocq, C.1    Wilders, R.2    Schott, J.J.3
  • 24
    • 3042704530 scopus 로고    scopus 로고
    • Inhibition of cardiac HERG currents by the DNA topoisomerase II inhibitor amsacrine: Mode of action
    • Thomas D, Hammerling BC, Wu K, et al. Inhibition of cardiac HERG currents by the DNA topoisomerase II inhibitor amsacrine: mode of action. Br J Pharmacol, 2004, 142(3):485-494.
    • (2004) Br J Pharmacol , vol.142 , Issue.3 , pp. 485-494
    • Thomas, D.1    Hammerling, B.C.2    Wu, K.3
  • 25
    • 2442702680 scopus 로고    scopus 로고
    • Inhibition of human ether-a-go-go-related gene potassium channels by alpha 1-adrenoceptor antagonists prazosin, doxazosin, and terazosin
    • Thomas D, Wimmer AB, Wu K, et al. Inhibition of human ether-a-go-go-related gene potassium channels by alpha 1-adrenoceptor antagonists prazosin, doxazosin, and terazosin. Naunyn Schmiedebergs Arch Pharmacol, 2004, 369(5):462-472.
    • (2004) Naunyn Schmiedebergs Arch Pharmacol , vol.369 , Issue.5 , pp. 462-472
    • Thomas, D.1    Wimmer, A.B.2    Wu, K.3
  • 26
    • 0038497465 scopus 로고    scopus 로고
    • Blockade of HERG potassium currents by fluvoxamine: Incomplete attenuation by S6 mutations at F656 or Y652
    • Milnes JT, Crociani O, Arcangeli A, et al. Blockade of HERG potassium currents by fluvoxamine: incomplete attenuation by S6 mutations at F656 or Y652. Br J Pharmacol, 2003, 139(5):887-898.
    • (2003) Br J Pharmacol , vol.139 , Issue.5 , pp. 887-898
    • Milnes, J.T.1    Crociani, O.2    Arcangeli, A.3
  • 27
    • 0032529096 scopus 로고    scopus 로고
    • Transfer of rapid inactivation and sensitivity to the class III antiarrhythmic drug E-4031 from HERG to M-eag channels
    • Herzberg IM, Trudeau MC, Robertson GA. Transfer of rapid inactivation and sensitivity to the class III antiarrhythmic drug E-4031 from HERG to M-eag channels. J Physiol, 1998, 511(1):3-14.
    • (1998) J Physiol , vol.511 , Issue.1 , pp. 3-14
    • Herzberg, I.M.1    Trudeau, M.C.2    Robertson, G.A.3
  • 29
    • 3342988006 scopus 로고    scopus 로고
    • Structural determinants of HERG channel block by clofilium and ibutilide
    • Perry M, de Groot MJ, Helliwell R, et al. Structural determinants of HERG channel block by clofilium and ibutilide. Mol Pharmacol, 2004, 66(2):240-249.
    • (2004) Mol Pharmacol , vol.66 , Issue.2 , pp. 240-249
    • Perry, M.1    de Groot, M.J.2    Helliwell, R.3
  • 30
    • 6944235879 scopus 로고    scopus 로고
    • The low-potency, voltage-dependent HERG blocker propafenone - Molecular determinants and drug trapping
    • Witchel HJ, Dempsey CE, Sessions RB, et al. The low-potency, voltage-dependent HERG blocker propafenone - molecular determinants and drug trapping. Mol Pharmacol, 2004, 66(5):1 201-1 212.
    • (2004) Mol Pharmacol , vol.66 , Issue.5 , pp. 1201-1212
    • Witchel, H.J.1    Dempsey, C.E.2    Sessions, R.B.3
  • 31
    • 0033952902 scopus 로고    scopus 로고
    • Molecular determinant of high-affinity dofetilide binding to HERG1 expressed in Xenopus oocytes: Involvement of S6 sites
    • Lees-Miller JP, Duan Y, Teng GQ, et al. Molecular determinant of high-affinity dofetilide binding to HERG1 expressed in Xenopus oocytes: involvement of S6 sites. Mol Pharmacol, 2000, 57(2):367-374.
    • (2000) Mol Pharmacol , vol.57 , Issue.2 , pp. 367-374
    • Lees-Miller, J.P.1    Duan, Y.2    Teng, G.Q.3
  • 34
    • 19444375852 scopus 로고    scopus 로고
    • + channel using docking and molecular dynamics methods
    • + channel using docking and molecular dynamics methods. FEBS Lett, 2005, 579(13):2 939-2 944.
    • (2005) FEBS Lett , vol.579 , Issue.13 , pp. 2939-2944
    • Oesterberg, F.1    Aqvist, J.2
  • 35
    • 0037308146 scopus 로고    scopus 로고
    • Effects of irbesartan on cloned potassium channels involved in human cardiac repolarization
    • Moreno I, Caballero R, Gonzalez T, et al. Effects of irbesartan on cloned potassium channels involved in human cardiac repolarization. J Pharmacol Exp Ther, 2003, 304(2):862-873.
    • (2003) J Pharmacol Exp Ther , vol.304 , Issue.2 , pp. 862-873
    • Moreno, I.1    Caballero, R.2    Gonzalez, T.3
  • 36
    • 0036229805 scopus 로고    scopus 로고
    • Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel
    • Ekins S, Crumb WJ, Sarazan RD, et al. Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel. J Pharmacol Exp Ther, 2002, 301(2):427-434.
    • (2002) J Pharmacol Exp Ther , vol.301 , Issue.2 , pp. 427-434
    • Ekins, S.1    Crumb, W.J.2    Sarazan, R.D.3
  • 38
    • 0038743107 scopus 로고    scopus 로고
    • Characterization of HERG potassium channel inhibition using CoMSiA 3D QSAR and homology modeling approaches
    • Pearlstein RA, Vaz RJ, Kang J, et al. Characterization of HERG potassium channel inhibition using CoMSiA 3D QSAR and homology modeling approaches. Bioorg Med Chem Lett, 2003, 13(10):1 829-1 835.
    • (2003) Bioorg Med Chem Lett , vol.13 , Issue.10 , pp. 1829-1835
    • Pearlstein, R.A.1    Vaz, R.J.2    Kang, J.3
  • 40
    • 3543145510 scopus 로고    scopus 로고
    • HERG binding specificity and binding site structure: Evidence from a fragment-based evolutionary computing SAR study
    • Bains W, Basman A, White C. HERG binding specificity and binding site structure: evidence from a fragment-based evolutionary computing SAR study. Prog Biophy Mol Biol, 2004, 86(2):205-233.
    • (2004) Prog Biophy Mol Biol , vol.86 , Issue.2 , pp. 205-233
    • Bains, W.1    Basman, A.2    White, C.3
  • 41
    • 8344284404 scopus 로고    scopus 로고
    • + blocking potency: Application of structural knowledge
    • + blocking potency: Application of structural knowledge. SAR QSAR Environ Res, 2004, 15(5-6):399-411.
    • (2004) SAR QSAR Environ Res , vol.15 , Issue.5-6 , pp. 399-411
    • Aptula, A.O.1    Cronin, M.T.D.2
  • 42
    • 0038487659 scopus 로고    scopus 로고
    • Prediction of hERG potassium channel affinity by traditional and hologram qSAR methods
    • Keseru GM. Prediction of hERG potassium channel affinity by traditional and hologram qSAR methods. Bioorg Med Chem Lett, 2003, 13(16):2 773-2 775.
    • (2003) Bioorg Med Chem Lett , vol.13 , Issue.16 , pp. 2773-2775
    • Keseru, G.M.1
  • 43
    • 13944268698 scopus 로고    scopus 로고
    • Greater Than the Sum of Its Parts: Combining Models for Useful ADMET Prediction
    • O'Brien SE, De Groot MJ. Greater Than the Sum of Its Parts: Combining Models for Useful ADMET Prediction. J Med Chem, 2005, 48(4):1 287-1 291.
    • (2005) J Med Chem , vol.48 , Issue.4 , pp. 1287-1291
    • O'Brien, S.E.1    De Groot, M.J.2
  • 44
    • 0036904104 scopus 로고    scopus 로고
    • A virtual screening method for prediction of the hERG potassium channel liability of compound libraries
    • Roche O, Trube G, Zuegge J, et al. A virtual screening method for prediction of the hERG potassium channel liability of compound libraries. ChemBioChem, 2002, 3(5):455-459.
    • (2002) ChemBioChem , vol.3 , Issue.5 , pp. 455-459
    • Roche, O.1    Trube, G.2    Zuegge, J.3
  • 45
    • 19544393375 scopus 로고    scopus 로고
    • A discriminant model constructed by the support vector machine method for HERG potassium channel inhibitors
    • Tobita M, Nishikawa T, Nagashima R. A discriminant model constructed by the support vector machine method for HERG potassium channel inhibitors. Bioorg Med Chem Lett, 2005, 15(11): 2 886-2 890.
    • (2005) Bioorg Med Chem Lett , vol.15 , Issue.11 , pp. 2886-2890
    • Tobita, M.1    Nishikawa, T.2    Nagashima, R.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.