Table 2:

Listing of modeling publications on CYP2C9 (last visit 17.04.2017).
Year Title Reference
1995 The substrate binding site of human liver cytochrome P450 2C9: An
approach using designed tienilic acid derivatives and molecular modeling
[39]
1999 Homology modeling and substrate binding study of human CYP2C9 enzyme [40]
1999 Structural forms of phenprocoumon and warfarin that are metabolized at
the active site of CYP2C9
[41]
2003 Investigation of enzyme selectivity in the human CYP2C subfamily: Homology
modelling of CYP2C8, CYP2C9 and CYP2C19 from the CYP2C5 crystallographic template
[42]
2004 Computational modelling of Structures and Ligands of CYP2C9 [43]
2006 Multiple molecular dynamics simulations of human p450 monooxygenase CYP2C9:
The molecular basis of substrate binding and regioselectivity toward warfarin
[44]
2008 Computer modeling of dapsone-mediated heteroactivation of flurbiprofen
metabolism by CYP2C9
[45]
2009 Investigation of the CYP2C9 induction profile in human hepatocytes
by combining experimental and modelling approaches
[46]
2009 In silico toxicology in drug discovery-concepts based on
three-dimensional models
[47]
2009 Interactive modeling for ongoing utility of pharmacogenetic
diagnostic testing: Application for warfarin therapy
[48]
2009 Substrates, inducers, inhibitors and structure-activity relationships
of human cytochrome P450 2C9 and implications in drug development
[49]
2010 Probing smallā€molecule binding to cytochrome P450 2D6 and 2C9: An in
silico protocol for generating toxicity alerts
[50]
2011 In silico site of metabolism prediction of cytochrome P450-mediated
biotransformations
[51]
2011 Molecular modeling used to evaluate CYP2C9-dependent metabolism: Homology
modeling, molecular dynamics and docking simulations
[52]
2012 Combination of docking, molecular dynamics and quantum mechanical
calculations for metabolism prediction of 3,4-methylenedioxybenzoyl-2-thienylhydrazone
[35]
2013 Three-dimensional-quantitative structure activity relationship analysis
of cytochrome P-450 3A4 substrates
[53]
2014 Structural and energetic analysis to provide insight residues of CYP2C9,
2C11 and 2E1 involved in valproic acid dehydrogenation selectivity
[54]
2014 Cytochrome P450 site of metabolism prediction from 2D topological
fingerprints using GPU accelerated probabilistic classifiers
[38]
2015 Computational predictions of the site of metabolism of cytochrome P450
2D6 substrates: Comparative analysis, molecular docking, bioactivation and toxicological implications
[55]
2015 Differential inhibition of CYP1-catalyzed regioselective hydroxylation
of estradiol by berberine and its oxidative metabolites
[56]
2017 Comparison of catalytic and inhibitory properties in human drug-metabolizing
cytochrome P450 3A4 and 3A5 for various compounds including endogenous steroid hormones
and azole antifungals by molecular docking simulation
[57]
2017 Precise prediction of activators for the human constitutive androstane
receptor using structure-based three-dimensional quantitative
structure - activity relationship methods
[58]