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Volumn 58, Issue 2, 2011, Pages 255-260

Computational study of binding of epothilone A to β-tubulin

Author keywords

tubulin; Drug design; Epothilones; Flexible docking

Indexed keywords

EPOTHILONE A; EPOTHILONE DERIVATIVE; TUBULIN;

EID: 79960114855     PISSN: 0001527X     EISSN: 1734154X     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (7)

References (28)
  • 3
    • 0038339605 scopus 로고    scopus 로고
    • The highresolution solution structure of epothilone A bound to tubulin: an understanding of the structure-activity relationships for a powerful class of antitumor agents
    • Carlomagno T, Blommers MJJ, Meiler J, Jahnke W, Schupp T, Petersen F, Schinzer D, Altmann K-H, Griesinger C (2003) The highresolution solution structure of epothilone A bound to tubulin: an understanding of the structure-activity relationships for a powerful class of antitumor agents. Angew Chem Int Ed Engl 42: 2511-2515.
    • (2003) Angew Chem Int Ed Engl , vol.42 , pp. 2511-2515
    • Carlomagno, T.1    Blommers, M.J.J.2    Meiler, J.3    Jahnke, W.4    Schupp, T.5    Petersen, F.6    Schinzer, D.7    Altmann, K.-H.8    Griesinger, C.9
  • 5
    • 33644820927 scopus 로고    scopus 로고
    • The epothilone dilemma
    • De Jonge M, Verweij J (2005) The epothilone dilemma. J Clin Oncol 23: 9048-9050.
    • (2005) J Clin Oncol , vol.23 , pp. 9048-9050
    • De Jonge, M.1    Verweij, J.2
  • 6
    • 77957291978 scopus 로고    scopus 로고
    • A reliable docking/scoring scheme based on the semiempirical quantum mechanical PM6-DH2 method accurately covering dispersion and H-bonding: HIV-1 protease with 22 ligands
    • Fanfrlík J, Bronowska AK, Rezac J, Prenosil O, Konvalinka J, Hobza P (2010) A reliable docking/scoring scheme based on the semiempirical quantum mechanical PM6-DH2 method accurately covering dispersion and H-bonding: HIV-1 protease with 22 ligands. J Phys Chem B 114: 12666-12678.
    • (2010) J Phys Chem B , vol.114 , pp. 12666-12678
    • Fanfrlík, J.1    Bronowska, A.K.2    Rezac, J.3    Prenosil, O.4    Konvalinka, J.5    Hobza, P.6
  • 7
    • 0030018666 scopus 로고    scopus 로고
    • Antifungal and cytotoxic compounds from Sorangium cellulosum (Myxobacteria) - Production, physic-chemical and biological properties
    • Gerth K, Bedorf N, Höfle G, Irschik H, Reichenbach H (1996) Antifungal and cytotoxic compounds from Sorangium cellulosum (Myxobacteria) - Production, physic-chemical and biological properties. J Antibiot 49: 560-563.
    • (1996) J Antibiot , vol.49 , pp. 560-563
    • Gerth, K.1    Bedorf, N.2    Höfle, G.3    Irschik, H.4    Reichenbach, H.5
  • 8
    • 14844338576 scopus 로고    scopus 로고
    • Much anticipated - The bioactive conformation of epothilone and its binding to tubulin
    • Heinz DW, Schubert W-D, Höfle G (2005) Much anticipated - The bioactive conformation of epothilone and its binding to tubulin. Angew Chem Int Ed 44: 1298-1301.
    • (2005) Angew Chem Int Ed , vol.44 , pp. 1298-1301
    • Heinz, D.W.1    Schubert, W.-D.2    Höfle, G.3
  • 11
    • 84961980743 scopus 로고
    • COSMO - a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
    • Klamt A, Schuurmann G (1993) COSMO - a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J Chem Soc, Perkin Trans 2: 799-805.
    • (1993) J Chem Soc, Perkin Trans , vol.2 , pp. 799-805
    • Klamt, A.1    Schuurmann, G.2
  • 12
    • 77950139248 scopus 로고    scopus 로고
    • A Transferable H_ Bonding Correction for Semiempirical Quantum-Chemical Methods
    • Korth M, Pitonak M, Rezac J, Hobza P (2010) A Transferable H_ Bonding Correction for Semiempirical Quantum-Chemical Methods. J Chem Theory Comput 6: 344-352.
    • (2010) J Chem Theory Comput , vol.6 , pp. 344-352
    • Korth, M.1    Pitonak, M.2    Rezac, J.3    Hobza, P.4
  • 13
    • 0035834521 scopus 로고    scopus 로고
    • Refined structure of αβ-tubulin at 3, 5 Å resolution
    • Löwe J, Li H, Downing KH, Nogales E (2001) Refined structure of αβ-tubulin at 3.5 Å resolution. J Mol Biol 313: 1045-1057.
    • (2001) J Mol Biol , vol.313 , pp. 1045-1057
    • Löwe, J.1    Li, H.2    Downing, K.H.3    Nogales, E.4
  • 14
    • 0029035475 scopus 로고
    • Taxol found on tubulin
    • Makowski L (1995) Taxol found on tubulin. Nature 375: 361-362.
    • (1995) Nature , vol.375 , pp. 361-362
    • Makowski, L.1
  • 15
  • 16
    • 3843053396 scopus 로고    scopus 로고
    • The binding mode of epothilone a on α, β-tubulin by electron crystallography
    • Nettles JH, Li H, Cornett B, Krahn JM, Snyder JP, Downing KH (2004) The binding mode of epothilone a on α,β-tubulin by electron crystallography. Science 305: 866-869.
    • (2004) Science , vol.305 , pp. 866-869
    • Nettles, J.H.1    Li, H.2    Cornett, B.3    Krahn, J.M.4    Snyder, J.P.5    Downing, K.H.6
  • 21
    • 22244451417 scopus 로고    scopus 로고
    • Large-scale validation of a quantum mechanics based scoring function: predicting the binding affinity and the binding mode of a diverse set of portein-ligand complexes
    • Raha K, Merz KM Jr (2005) Large-scale validation of a quantum mechanics based scoring function: predicting the binding affinity and the binding mode of a diverse set of portein-ligand complexes. J Med Chem 48: 4558-4575.
    • (2005) J Med Chem , vol.48 , pp. 4558-4575
    • Raha, K.1    Merz Jr., K.M.2
  • 24
    • 35448937584 scopus 로고    scopus 로고
    • Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements
    • Stewart JJP (2007) Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements. J Mol Model 13: 1173-1213.
    • (2007) J Mol Model , vol.13 , pp. 1173-1213
    • Stewart, J.J.P.1
  • 25
    • 84855193077 scopus 로고    scopus 로고
    • Stewart Computational Chemistry, Colorado Springs, CO, MOPAC2009
    • Stewart JJP (2008) Stewart Computational Chemistry, Colorado Springs, CO, MOPAC2009; http://OpenMOPAC.net.
    • (2008)
    • Stewart, J.J.P.1
  • 26
    • 0033565018 scopus 로고    scopus 로고
    • A unified and quantitative receptor model for the microtubule binding of paclitaxel and epothilone
    • Wang M, Xia X, Kim Y, Hwang D, Jansen JM, Botta M, Liotta DC, Snyder JP (1999) A unified and quantitative receptor model for the microtubule binding of paclitaxel and epothilone. Org Lett 1: 43-46.
    • (1999) Org Lett , vol.1 , pp. 43-46
    • Wang, M.1    Xia, X.2    Kim, Y.3    Hwang, D.4    Jansen, J.M.5    Botta, M.6    Liotta, D.C.7    Snyder, J.P.8


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.