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Journal Abstract Search

115 related items for PubMed ID: 22299574

  • 1. A pragmatic approach using first-principle methods to address site of metabolism with implications for reactive metabolite formation.
    Hsiao YW, Petersson C, Svensson MA, Norinder U.
    J Chem Inf Model; 2012 Mar 26; 52(3):686-95. PubMed ID: 22299574
    [Abstract] [Full Text] [Related]

  • 2. Effect of porphyrin ligands on the regioselective dehydrogenation versus epoxidation of olefins by oxoiron(IV) mimics of cytochrome P450.
    Kumar D, Tahsini L, de Visser SP, Kang HY, Kim SJ, Nam W.
    J Phys Chem A; 2009 Oct 29; 113(43):11713-22. PubMed ID: 19658379
    [Abstract] [Full Text] [Related]

  • 3. In Silico Prediction of Cytochrome P450-Mediated Biotransformations of Xenobiotics: A Case Study of Epoxidation.
    Zhang J, Ji L, Liu W.
    Chem Res Toxicol; 2015 Aug 17; 28(8):1522-31. PubMed ID: 26200167
    [Abstract] [Full Text] [Related]

  • 4. Rapid estimation of activation enthalpies for cytochrome-P450-mediated hydroxylations.
    Mayeno AN, Robinson JL, Reisfeld B.
    J Comput Chem; 2011 Mar 17; 32(4):639-57. PubMed ID: 20925096
    [Abstract] [Full Text] [Related]

  • 5. A proton-shuttle mechanism mediated by the porphyrin in benzene hydroxylation by cytochrome p450 enzymes.
    de Visser SP, Shaik S.
    J Am Chem Soc; 2003 Jun 18; 125(24):7413-24. PubMed ID: 12797816
    [Abstract] [Full Text] [Related]

  • 6. Fast prediction of cytochrome P450 mediated drug metabolism.
    Rydberg P, Vasanthanathan P, Oostenbrink C, Olsen L.
    ChemMedChem; 2009 Dec 18; 4(12):2070-9. PubMed ID: 19852016
    [Abstract] [Full Text] [Related]

  • 7. Drug metabolism by cytochrome p450 enzymes: what distinguishes the pathways leading to substrate hydroxylation over desaturation?
    Ji L, Faponle AS, Quesne MG, Sainna MA, Zhang J, Franke A, Kumar D, van Eldik R, Liu W, de Visser SP.
    Chemistry; 2015 Jun 15; 21(25):9083-92. PubMed ID: 25924594
    [Abstract] [Full Text] [Related]

  • 8. Predicting activation enthalpies of cytochrome-P450-mediated hydrogen abstractions. 2. Comparison of semiempirical PM3, SAM1, and AM1 with a density functional theory method.
    Mayeno AN, Robinson JL, Yang RS, Reisfeld B.
    J Chem Inf Model; 2009 Jul 15; 49(7):1692-703. PubMed ID: 19522482
    [Abstract] [Full Text] [Related]

  • 9. [Quantum chemical model for prediction of the site of hydroxylation of aromatic substances mediated by cytochrome P450].
    Kharchevnikova NV, Dmitriev AV, Borodina IuV, D'iachkov PN.
    Biomed Khim; 2005 Jul 15; 51(3):341-55. PubMed ID: 16104398
    [Abstract] [Full Text] [Related]

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  • 11. Understanding P450-mediated Bio-transformations into Epoxide and Phenolic Metabolites.
    Tomberg A, Pottel J, Liu Z, Labute P, Moitessier N.
    Angew Chem Int Ed Engl; 2015 Nov 09; 54(46):13743-7. PubMed ID: 26418278
    [Abstract] [Full Text] [Related]

  • 12. What factors influence the ratio of C-H hydroxylation versus C=C epoxidation by a nonheme cytochrome P450 biomimetic?
    de Visser SP.
    J Am Chem Soc; 2006 Dec 13; 128(49):15809-18. PubMed ID: 17147391
    [Abstract] [Full Text] [Related]

  • 13. Construction and assessment of models of CYP2E1: predictions of metabolism from docking, molecular dynamics, and density functional theoretical calculations.
    Park JY, Harris D.
    J Med Chem; 2003 Apr 24; 46(9):1645-60. PubMed ID: 12699383
    [Abstract] [Full Text] [Related]

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  • 15. CYP2C9 structure-metabolism relationships: substrates, inhibitors, and metabolites.
    Ahlström MM, Ridderström M, Zamora I.
    J Med Chem; 2007 Nov 01; 50(22):5382-91. PubMed ID: 17915853
    [Abstract] [Full Text] [Related]

  • 16. Is the bound substrate in nitric oxide synthase protonated or neutral and what is the active oxidant that performs substrate hydroxylation?
    de Visser SP, Tan LS.
    J Am Chem Soc; 2008 Oct 01; 130(39):12961-74. PubMed ID: 18774806
    [Abstract] [Full Text] [Related]

  • 17. Prediction of cytochrome P450 xenobiotic metabolism: tethered docking and reactivity derived from ligand molecular orbital analysis.
    Tyzack JD, Williamson MJ, Torella R, Glen RC.
    J Chem Inf Model; 2013 Jun 24; 53(6):1294-305. PubMed ID: 23701380
    [Abstract] [Full Text] [Related]

  • 18. Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam).
    Altun A, Kumar D, Neese F, Thiel W.
    J Phys Chem A; 2008 Dec 18; 112(50):12904-10. PubMed ID: 18543897
    [Abstract] [Full Text] [Related]

  • 19. Mechanism and structure-reactivity relationships for aromatic hydroxylation by cytochrome P450.
    Bathelt CM, Ridder L, Mulholland AJ, Harvey JN.
    Org Biomol Chem; 2004 Oct 21; 2(20):2998-3005. PubMed ID: 15480465
    [Abstract] [Full Text] [Related]

  • 20. The valence bond way: reactivity patterns of cytochrome P450 enzymes and synthetic analogs.
    Shaik S, Lai W, Chen H, Wang Y.
    Acc Chem Res; 2010 Aug 17; 43(8):1154-65. PubMed ID: 20527755
    [Abstract] [Full Text] [Related]

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