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 |
Call for Papers in Thematic Issues
AlphaFold in Medicinal Chemistry: Opportunities and Challenges
AlphaFold, a groundbreaking AI tool for protein structure prediction, is revolutionizing drug discovery. Its near-atomic accuracy unlocks new avenues for designing targeted drugs and performing efficient virtual screening. However, AlphaFold's static predictions lack the dynamic nature of proteins, crucial for understanding drug action. This is especially true for multi-domain proteins, ...read more
Artificial intelligence for Natural Products Discovery and Development
Our approach involves using computational methods to predict the potential therapeutic benefits of natural products by considering factors such as drug structure, targets, and interactions. We also employ multitarget analysis to understand the role of drug targets in disease pathways. We advocate for the use of artificial intelligence in predicting ...read more
Chemistry Based on Natural Products for Therapeutic Purposes
The development of new pharmaceuticals for a wide range of medical conditions has long relied on the identification of promising natural products (NPs). There are over sixty percent of cancer, infectious illness, and CNS disease medications that include an NP pharmacophore, according to the Food and Drug Administration. Since NP ...read more
Current Trends in Drug Discovery Based on Artificial Intelligence and Computer-Aided Drug Design
Drug development discovery has faced several challenges over the years. In fact, the evolution of classical approaches to modern methods using computational methods, or Computer-Aided Drug Design (CADD), has shown promising and essential results in any drug discovery campaign. Among these methods, molecular docking is one of the most notable ...read more
- 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
-
Silencing GPX3 Expression Promotes Tumor Metastasis in Human Thyroid Cancer
Current Protein & Peptide Science Kinase Inhibitor Conjugates
Current Pharmaceutical Design Cancer and Treatment Modalities
Current Cancer Therapy Reviews Current Strategy for Cisplatin Delivery
Current Cancer Drug Targets Integrative Analysis of miRNA-mediated Competing Endogenous RNA Network Reveals the lncRNAs-mRNAs Interaction in Glioblastoma Stem Cell Differentiation
Current Bioinformatics Anti-inflammatory, Antioxidant, Lung and Liver Protective Activity of <i>Galaxaura oblongata</i> as Antagonistic Efficacy against LPS using Hematological Parameters and Immunohistochemistry as Biomarkers
Cardiovascular & Hematological Agents in Medicinal Chemistry Changes in and Impact of the Death Review Process in the Prostate, Lung, Colorectal and Ovarian (PLCO) Cancer Screening Trial
Reviews on Recent Clinical Trials Effects of Physical Exercise on Depressive Symptoms and Biomarkers in Depression
CNS & Neurological Disorders - Drug Targets Synthesis, Antiproliferative Activity and Molecular Docking of New Thiazole/Benzothiazole Fused Pyranopyrimidine Derivatives
Letters in Organic Chemistry MicroRNA Pathways: An Emerging Role in Identification of Therapeutic Strategies
Current Gene Therapy Pharmacogenomics of Xenobiotic Metabolizing Enzymes in South American Populations
Current Pharmacogenomics Novel Therapeutic Agents Against Cancer Stem Cells of Chronic Myeloid Leukemia
Anti-Cancer Agents in Medicinal Chemistry A New Frontier in the Treatment of Cancer: NK-1 Receptor Antagonists
Current Medicinal Chemistry The Immunoproteasome as a Therapeutic Target for Hematological Malignancies
Current Cancer Drug Targets 68Ga/64Cu PSMA Bio-Distribution in Prostate Cancer Patients: Potential Pitfalls for Different Tracers
Current Radiopharmaceuticals Patents and the Development on Polymer based Nanomaterial (PAMAM Dendrimer) for Biomedical Applications
Recent Patents on Biomedical Engineering (Discontinued) General Molecular Biology and Architecture of Nuclear Receptors
Current Topics in Medicinal Chemistry The Stem Cell Niche as a Pharmaceutical Target for Prevention of Skeletal Metastases
Anti-Cancer Agents in Medicinal Chemistry Toward the Discovery and Development of PSMA Targeted Inhibitors for Nuclear Medicine Applications
Current Radiopharmaceuticals Effect-based Hazard Identification of House Dust by In Vitro Assays Detecting Dioxin-like Compounds, Thyroid and Reproductive Toxicants
Current Organic Chemistry