ArticleSAR and QSAR in environmental research2011
QSAR models of cytochrome P450 enzyme 1A2 inhibitors using CoMFA, CoMSIA and HQSAR.
Article in SAR and QSAR in environmental research, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- A Physiologically Based Pharmacokinetic (PBPK) Modeling Framework for Mixtures of Dioxin-like Compounds.Toxics · 2022Article
- Coumarins and P450s, Studies Reported to-Date.Molecules (Basel, Switzerland) · 2019Review
- Four Major Channels Detected in the Cytochrome P450 3A4: A Step toward Understanding Its Multispecificity.International journal of molecular sciences · 2019Article
- A Comprehensive In Silico Method to Study the QSTR of the Aconitine Alkaloids for Designing Novel Drugs.Molecules (Basel, Switzerland) · 2018Article
- 3D-QSAR, molecular dynamics simulations, and molecular docking studies on pyridoaminotropanes and tetrahydroquinazoline as mTOR inhibitors.Molecular diversity · 2017Article
- Review of Ligand Specificity Factors for CYP1A Subfamily Enzymes from Molecular Modeling Studies Reported to-Date.Molecules (Basel, Switzerland) · 2017Review
- Ortho-Methylarylamines as Time-Dependent Inhibitors of Cytochrome P450 1A1 Enzyme.Drug metabolism letters · 2017Article
- In silico screening for identification of pyrrolidine derivatives dipeptidyl peptidase-IV inhibitors using COMFA, CoMSIA, HQSAR and docking studies.In silico pharmacology · 2017Article
- 3D-QSAR and docking studies of flavonoids as potent Escherichia coli inhibitors.Scientific reports · 2016Article
- Linear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation.PloS one · 2015Article
- Predicting CYP2C19 catalytic parameters for enantioselective oxidations using artificial neural networks and a chirality code.Bioorganic & medicinal chemistry · 2013Article
- Pyranoflavones: a group of small-molecule probes for exploring the active site cavities of cytochrome P450 enzymes 1A1, 1A2, and 1B1.Journal of medicinal chemistry · 2013Article
- Binding of diverse environmental chemicals with human cytochromes P450 2A13, 2A6, and 1B1 and enzyme inhibition.Chemical research in toxicology · 2013Article
- Insights on cytochrome p450 enzymes and inhibitors obtained through QSAR studies.Molecules (Basel, Switzerland) · 2012Review
- Inhibition of cytochrome p450 enzymes by quinones and anthraquinones.Chemical research in toxicology · 2012Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Quantitative structure-activity relationship (QSAR) studies were conducted on an in-house database of cytochrome P450 enzyme 1A2 inhibitors using the comparative molecular field analysis (CoMFA), comparative molecular similarity analysis (CoMSIA) and hologram QSAR (HQSAR) approaches. The database consisted of 36 active molecules featuring varied core structures. The model based on the naphthalene substructure alignment incorporating 19 molecules yielded the best model with a CoMFA cross validation value q(2) of 0.667 and a Pearson correlation coefficient r(2) of 0.976; a CoMSIA q(2) value of 0.616 and r(2) value of 0.985; and a HQSAR q(2) value of 0.652 and r(2) value of 0.917. A second model incorporating 34 molecules aligned using the benzene substructure yielded an acceptable CoMFA model with q(2) value of 0.5 and r(2) value of 0.991. Depending on the core structure of the molecule under consideration, new CYP1A2 inhibitors will be designed based on the results from these models.
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