메뉴 건너뛰기




Volumn 3, Issue 1, 2012, Pages 69-73

Ligand-based site of metabolism prediction for cytochrome P450 2D6

Author keywords

CYP2D6; cytochrome P450; drug metabolism

Indexed keywords

CYTOCHROME P450 2D6; LIGAND; NITROGEN;

EID: 84855867453     PISSN: None     EISSN: 19485875     Source Type: Journal    
DOI: 10.1021/ml200246f     Document Type: Article
Times cited : (44)

References (16)
  • 2
    • 4644301430 scopus 로고    scopus 로고
    • The structure of human microsomal cytochrome P450 3A4 determined by X-ray crystallography to 2.05-Å resolution
    • DOI 10.1074/jbc.C400293200
    • Yano, J. K.; Wester, M. R.; Schoch, G. A.; Griffin, K. J.; Stout, C. D.; Johnson, E. F. The structure of human microsomal cytochrome P450 3A4 determined by X-ray crystallography to 2.05-angstrom resolution J. Biol. Chem. 2004, 279, 38091-38094 (Pubitemid 39295952)
    • (2004) Journal of Biological Chemistry , vol.279 , Issue.37 , pp. 38091-38094
    • Yano, J.K.1    Wester, M.R.2    Schoch, G.A.3    Griffin, K.J.4    Stout, C.D.5    Johnson, E.F.6
  • 4
    • 77953932263 scopus 로고    scopus 로고
    • SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
    • Rydberg, P.; Gloriam, D. E.; Zaretzki, J.; Breneman, C.; Olsen, L. SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism ACS Med. Chem. Lett. 2010, 1, 96-100
    • (2010) ACS Med. Chem. Lett. , vol.1 , pp. 96-100
    • Rydberg, P.1    Gloriam, D.E.2    Zaretzki, J.3    Breneman, C.4    Olsen, L.5
  • 5
    • 78449309981 scopus 로고    scopus 로고
    • The SMARTCyp cytochrome P450 metabolism prediction server
    • Rydberg, P.; Gloriam, D. E.; Olsen, L. The SMARTCyp cytochrome P450 metabolism prediction server Bioinformatics 2010, 26, 2988-2989
    • (2010) Bioinformatics , vol.26 , pp. 2988-2989
    • Rydberg, P.1    Gloriam, D.E.2    Olsen, L.3
  • 7
    • 34447515639 scopus 로고    scopus 로고
    • Empirical regioselectivity models for human cytochromes P450 3A4, 2D6, and 2C9
    • DOI 10.1021/jm0613471
    • Sheridan, R. P.; Korzekwa, K. R.; Torres, R. A.; Walker, M. J. Empirical regioselectivity models for human cytochromes p450 3A4, 2D6, and 2C9 J. Med. Chem. 2007, 50, 3173-3184 (Pubitemid 47065966)
    • (2007) Journal of Medicinal Chemistry , vol.50 , Issue.14 , pp. 3173-3184
    • Sheridan, R.P.1    Korzekwa, K.R.2    Torres, R.A.3    Walker, M.J.4
  • 8
    • 0033529017 scopus 로고    scopus 로고
    • Novel approach to predicting P450-mediated drug metabolism: Development of a combined protein and pharmacophore model for CYP2D6
    • DOI 10.1021/jm981118h
    • de Groot, M. J.; Ackland, M. J.; Horne, V. A.; Alex, A. A.; Jones, B. C. Novel Approach To Predicting P450-Mediated Drug Metabolism:GÇë Development of a Combined Protein and Pharmacophore Model for CYP2D6 J. Med. Chem. 1999, 42, 1515-1524 (Pubitemid 29226723)
    • (1999) Journal of Medicinal Chemistry , vol.42 , Issue.9 , pp. 1515-1524
    • De Groot, M.J.1    Ackland, M.J.2    Horne, V.A.3    Alex, A.A.4    Jones, B.C.5
  • 9
    • 0033533750 scopus 로고    scopus 로고
    • A novel approach to predicting P450 mediated drug metabolism. CYP2D6 catalyzed N-dealkylation reactions and qualitative metabolite predictions using a combined protein and pharmacophore model for CYP2D6
    • DOI 10.1021/jm991058v
    • de Groot, M. J.; Ackland, M. J.; Horne, V. A.; Alex, A. A.; Jones, B. C. A Novel Approach to Predicting P450 Mediated Drug Metabolism. CYP2D6 Catalyzed N-Dealkylation Reactions and Qualitative Metabolite Predictions Using a Combined Protein and Pharmacophore Model for CYP2D6 J. Med. Chem. 1999, 42, 4062-4070 (Pubitemid 29483023)
    • (1999) Journal of Medicinal Chemistry , vol.42 , Issue.20 , pp. 4062-4070
    • De Groot, M.J.1    Ackland, M.J.2    Horne, V.A.3    Alex, A.A.4    Jones, B.C.5
  • 10
    • 33646107162 scopus 로고    scopus 로고
    • Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking
    • de Graaf, C.; Oostenbrink, C.; Keizers, P. H. J.; van der Wijst, T.; Jongejan, A.; Vermeulen, N. P. E. Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking J. Med. Chem. 2006, 49, 2417-2430
    • (2006) J. Med. Chem. , vol.49 , pp. 2417-2430
    • De Graaf, C.1    Oostenbrink, C.2    Keizers, P.H.J.3    Van Der Wijst, T.4    Jongejan, A.5    Vermeulen, N.P.E.6
  • 11
    • 24944529052 scopus 로고    scopus 로고
    • Metabolic regio- and stereoselectivity of cytochrome P450 2D6 towards 3,4-methylenedioxy-N-alkylamphetamines: In silico predictions and experimental validation
    • DOI 10.1021/jm050338+
    • Keizers, P. H. J.; de Graaf, C.; de Kanter, F. J. J.; Oostenbrink, C.; Feenstra, K. A.; Commandeur, J. N. M.; Vermeulen, N. P. E. Metabolic regio- and stereoselectivity of cytochrome P450 2D6 towards 3,4-methylenedioxy-N- alkylamphetamines: in silico predictions and experimental validation J. Med. Chem. 2005, 48, 6117-6127 (Pubitemid 41324619)
    • (2005) Journal of Medicinal Chemistry , vol.48 , Issue.19 , pp. 6117-6127
    • Keizers, P.H.J.1    De Graaf, C.2    De Kanter, F.J.J.3    Oostenbrink, C.4    Feenstra, K.A.5    Commandeur, J.N.M.6    Vermeulen, N.P.E.7
  • 13
    • 82355163781 scopus 로고    scopus 로고
    • version 5.0; Optibrium Ltd.
    • StarDrop, version 5.0; Optibrium Ltd.: 2011.
    • (2011) StarDrop
  • 14
    • 0037423276 scopus 로고    scopus 로고
    • Residues glutamate 216 and aspartate 301 are key determinants of substrate specificity and product regioselectivity in cytochrome P450 2D6
    • DOI 10.1074/jbc.M209519200
    • Paine, M. J. I.; McLaughlin, L. A.; Flanagan, J. U.; Kemp, C. A.; Sutcliffe, M. J.; Roberts, G. C. K.; Wolf, C. R. Residues glutamate 216 and aspartate 301 are key determinants of substrate specificity and product regioselectivity in cytochrome p450 2D6 J. Biol. Chem. 2003, 278, 4021-4027 (Pubitemid 36801135)
    • (2003) Journal of Biological Chemistry , vol.278 , Issue.6 , pp. 4021-4027
    • Paine, M.J.I.1    McLaughlin, L.A.2    Flanagan, J.U.3    Kemp, C.A.4    Sutcliffe, M.J.5    Roberts, G.C.K.6    Wolf, C.R.7
  • 15
    • 33745135773 scopus 로고    scopus 로고
    • Recent developments of the Chemistry Development Kit (CDK) - An open-source Java library for chemo- and bioinformatics
    • DOI 10.2174/138161206777585274
    • Steinbeck, C.; Hoppe, C.; Kuhn, S.; Floris, M.; Guha, R.; Willighagen, E. L. Recent developments of the Chemistry Development Kit (CDK)-An open-source Java library for chemo- and bioinformatics Curr. Pharm. Des. 2006, 12, 2111-2120 (Pubitemid 43891407)
    • (2006) Current Pharmaceutical Design , vol.12 , Issue.17 , pp. 2111-2120
    • Steinbeck, C.1    Hoppe, C.2    Kuhn, S.3    Floris, M.4    Guha, R.5    Willighagen, E.L.6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.