Probing small-molecule binding to cytochrome P450 2D6 and 2C9: An in silico protocol for generating toxicity alerts (Q33734781)

29 July 2017

Probing small-molecule binding to cytochrome P450 2D6 and 2C9: An in silico protocol for generating toxicity alerts (English)

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29 July 2017

Gianluca Rossato

1

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29 July 2017

Beat Ernst

2

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29 July 2017

Martin Smiesko

3

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29 July 2017

Morena Spreafico

4

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29 July 2017

Angelo Vedani

5

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29 July 2017

1 December 2010

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29 July 2017

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29 July 2017

5

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29 July 2017

12

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29 July 2017

2088-2101

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"It's the genes, stupid". Molecular bases and clinical consequences of genetic cytochrome P450 2D6 polymorphism

29 July 2017

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Progress in cytochrome P450 active site modeling

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Crystal structure of human cytochrome P450 2D6

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

The structure of human cytochrome P450 2C9 complexed with flurbiprofen at 2.0-A resolution

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Crystal structure of human cytochrome P450 2C9 with bound warfarin

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Structures of human cytochrome P-450 2E1. Insights into the binding of inhibitors and both small molecular weight and fatty acid substrates

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Multiple molecular dynamics simulations of human p450 monooxygenase CYP2C9: the molecular basis of substrate binding and regioselectivity toward warfarin

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Novel approach to predicting P450-mediated drug metabolism: development of a combined protein and pharmacophore model for CYP2D6

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Inhibition of recombinant cytochrome P450 isoforms 2D6 and 2C9 by diverse drug-like molecules

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

5D-QSAR: the key for simulating induced fit?

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

VirtualToxLab - in silico prediction of the toxic (endocrine-disrupting) potential of drugs, chemicals and natural products. Two years and 2,000 compounds of experience: a progress report

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Impact of induced fit on ligand binding to the androgen receptor: a multidimensional QSAR study to predict endocrine-disrupting effects of environmental chemicals

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

The challenge of predicting drug toxicity in silico

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor.

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Mixed-model QSAR at the glucocorticoid receptor: predicting the binding mode and affinity of psychotropic drugs

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Probing Small-Molecule Binding to the Liver-X Receptor: A Mixed-Model QSAR Study

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Mixed-model QSAR at the human mineralocorticoid receptor: predicting binding mode and affinity of anabolic steroids.

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Predicting the toxic potential of drugs and chemicals in silico: a model for the peroxisome proliferator-activated receptor gamma (PPAR gamma).

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Simulating alpha/beta selectivity at the human thyroid hormone receptor: consensus scoring using multidimensional QSAR

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Prediction of small-molecule binding to cytochrome P450 3A4: flexible docking combined with multidimensional QSAR

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Impact of plasticity and flexibility on docking results for cytochrome P450 2D6: a combined approach of molecular dynamics and ligand docking.

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

A malleable catalyst dominates the metabolism of drugs

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

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

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Residues glutamate 216 and aspartate 301 are key determinants of substrate specificity and product regioselectivity in cytochrome P450 2D6.

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Phe120 contributes to the regiospecificity of cytochrome P450 2D6: mutation leads to the formation of a novel dextromethorphan metabolite.

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Heterologous expression of cytochrome P450 2D6 mutants, electron transfer, and catalysis of bufuralol hydroxylation: the role of aspartate 301 in structural integrity

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Progesterone and testosterone hydroxylation by cytochromes P450 2C19, 2C9, and 3A4 in human liver microsomes

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

CYP2C9 Ile359 and Leu359 variants: enzyme kinetic study with seven substrates

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Comparative metabolic capabilities and inhibitory profiles of CYP2D6.1, CYP2D6.10, and CYP2D6.17

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

The metabolism and excretion of galantamine in rats, dogs, and humans

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Steady-state plasma levels of clomipramine and its metabolites: impact of the sparteine/debrisoquine oxidation polymorphism. Danish University Antidepressant Group.

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Predicting Drug Metabolism: A Site of Metabolism Prediction Tool Applied to the Cytochrome P450 2C9

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Development of a pharmacophore for inhibition of human liver cytochrome P-450 2D6: molecular modeling and inhibition studies

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

A refined 3-dimensional QSAR of cytochrome P450 2C9: computational predictions of drug interactions

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Reproducibility of the in vivo effect of the selective serotonin reuptake inhibitors on the in vivo function of cytochrome P450 2D6: an update (part I)

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Comparison of inhibitory effects of the proton pump-inhibiting drugs omeprazole, esomeprazole, lansoprazole, pantoprazole, and rabeprazole on human cytochrome P450 activities

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

A three-dimensional molecular template for substrates of human cytochrome P450 involved in debrisoquine 4-hydroxylation

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Ligand-based models for the isoform specificity of cytochrome P450 3A4, 2D6, and 2C9 substrates.

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Structure-based methods for the prediction of the dominant P450 enzyme in human drug biotransformation: consideration of CYP3A4, CYP2C9, CYP2D6

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Rapid comparison of protein structures

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin.

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Enzyme source effects on CYP2C9 kinetics and inhibition

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Role of conserved Asp293 of cytochrome P450 2C9 in substrate recognition and catalytic activity.

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Substrate selectivity of human cytochrome P450 2C9: importance of residues 476, 365, and 114 in recognition of diclofenac and sulfaphenazole and in mechanism-based inactivation by tienilic acid

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https://api.crossref.org/works/10.1002%2FCMDC.201000358

7 January 2021

Identifiers

DOI

10.1002/CMDC.201000358

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29 July 2017

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