Abstract
A large number of computational methodologies have been used to predict, and thus help explain, the metabolism catalysed by the enzymes of the cytochrome P450 superfamily (P450s). A summary of the methodologies and resulting models is presented. This shows that investigations so far have focused on just a few of the many P450s, mainly those that are involved in drug metabolism. The models have evolved from simple comparisons of known substrates to more elaborate models requiring considerable computer power. These help to explain and, more importantly, predict the involvement of P450s in the metabolism of specific compounds.
Keywords: cytochrome p450, pharmacophore models, comparative models, homology models, drug metabolism
Current Topics in Medicinal Chemistry
Title: In Silico Methods for Predicting Ligand Binding Determinants of Cytochromes P450
Volume: 4 Issue: 16
Author(s): Marcel J. de Groot, Stewart B. Kirton and Michael J. Sutcliffe
Affiliation:
Keywords: cytochrome p450, pharmacophore models, comparative models, homology models, drug metabolism
Abstract: A large number of computational methodologies have been used to predict, and thus help explain, the metabolism catalysed by the enzymes of the cytochrome P450 superfamily (P450s). A summary of the methodologies and resulting models is presented. This shows that investigations so far have focused on just a few of the many P450s, mainly those that are involved in drug metabolism. The models have evolved from simple comparisons of known substrates to more elaborate models requiring considerable computer power. These help to explain and, more importantly, predict the involvement of P450s in the metabolism of specific compounds.
Export Options
About this article
Cite this article as:
de Groot J. Marcel, Kirton B. Stewart and Sutcliffe J. Michael, In Silico Methods for Predicting Ligand Binding Determinants of Cytochromes P450, Current Topics in Medicinal Chemistry 2004; 4 (16) . https://dx.doi.org/10.2174/1568026043387061
DOI https://dx.doi.org/10.2174/1568026043387061 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
- Announcements
Related Articles
-
Combination Platinum-based and DNA Damage Response-targeting Cancer Therapy: Evolution and Future Directions
Current Medicinal Chemistry Advances in the Chemistry and Pharmacology of Ecteinascidins, A Promising New Class of Anticancer Agents
Current Medicinal Chemistry - Anti-Cancer Agents A Review on Advances in Organoborane-Chemistry: Versatile Tool in Asymmetric Synthesis
Current Organic Synthesis Effect of Electric Field Intensity on Plasmid DNA/Membrane Interaction during In-Vitro Gene Electrotransfer
Drug Delivery Letters Herbal Phytochemicals as Immunomodulators
Current Immunology Reviews (Discontinued) γ δ T Cell Modulation in Anticancer Treatment
Current Cancer Drug Targets Involvement of PI3K/Akt Pathway in Prostate Cancer - Potential Strategies for Developing Targeted Therapies
Mini-Reviews in Medicinal Chemistry New Approaches for the Uses of Cyclohexan-1,4-dione for the Synthesis of 5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-b]pyridine Derivatives used as Potential Anti-prostate Cancer Agents and Pim-1 Kinase Inhibitors
Anti-Cancer Agents in Medicinal Chemistry The Complexities of TGF-β Action During Mammary and Squamous Cell Carcinogenesis
Current Pharmaceutical Biotechnology Biological Modulation by Lectins and Their Ligands in Tumor Progression and Metastasis
Anti-Cancer Agents in Medicinal Chemistry Characterization of Carbonic Anhydrase Isozyme Specific Inhibition by Sulfamated 2-Ethylestra Compounds
Letters in Drug Design & Discovery In Silico Identification of Human miR 3654 and its Targets Revealed its Involvement in Prostate Cancer Progression
MicroRNA Phytosterols in Physiological Concentrations Target Multidrug Resistant Cancer Cells
Medicinal Chemistry Current Progresses and Trends in the Development of Progesterone Receptor Modulators
Current Medicinal Chemistry Thyroid Hormones and Cardiovascular System: From Bench to Bedside
Current Drug Therapy Microdissection and the Study of Cancer Pathways
Current Molecular Medicine Transcriptome and Proteome Analyses of Drug Interactions with Natural Products
Current Drug Metabolism Phage Display as a Tool for Protease Ligand Discovery
Current Pharmaceutical Biotechnology Pharmacoepigenomics: An Interplay of Epigenetic Modulation of Drug Response and Modulation of the Epigenome by Drugs
Current Pharmaceutical Design Targeting the MCP-1/CCR2 System in Diabetic Kidney Disease
Current Vascular Pharmacology