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
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
2003 Investigation of enzyme selectivity in the human CYP2C subfamily: Homology
modelling of CYP2C8, CYP2C9 and CYP2C19 from the CYP2C5 crystallographic template
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
2008 Computer modeling of dapsone-mediated heteroactivation of flurbiprofen
metabolism by CYP2C9
2009 Investigation of the CYP2C9 induction profile in human hepatocytes
by combining experimental and modelling approaches
2009 In silico toxicology in drug discovery-concepts based on
three-dimensional models
2009 Interactive modeling for ongoing utility of pharmacogenetic
diagnostic testing: Application for warfarin therapy
2009 Substrates, inducers, inhibitors and structure-activity relationships
of human cytochrome P450 2C9 and implications in drug development
2010 Probing smallā€molecule binding to cytochrome P450 2D6 and 2C9: An in
silico protocol for generating toxicity alerts
2011 In silico site of metabolism prediction of cytochrome P450-mediated
2011 Molecular modeling used to evaluate CYP2C9-dependent metabolism: Homology
modeling, molecular dynamics and docking simulations
2012 Combination of docking, molecular dynamics and quantum mechanical
calculations for metabolism prediction of 3,4-methylenedioxybenzoyl-2-thienylhydrazone
2013 Three-dimensional-quantitative structure activity relationship analysis
of cytochrome P-450 3A4 substrates
2014 Structural and energetic analysis to provide insight residues of CYP2C9,
2C11 and 2E1 involved in valproic acid dehydrogenation selectivity
2014 Cytochrome P450 site of metabolism prediction from 2D topological
fingerprints using GPU accelerated probabilistic classifiers
2015 Computational predictions of the site of metabolism of cytochrome P450
2D6 substrates: Comparative analysis, molecular docking, bioactivation and toxicological implications
2015 Differential inhibition of CYP1-catalyzed regioselective hydroxylation
of estradiol by berberine and its oxidative metabolites
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
2017 Precise prediction of activators for the human constitutive androstane
receptor using structure-based three-dimensional quantitative
structure - activity relationship methods