Abstract
This review of 61 references delineates contemporary computation quantitative structure activity relationship (QSAR) approaches that have been used to elucidate the molecular features that influence the binding and metabolism of a compound by the major phase 1 and phase 2 metabolising enzymes; Cytochrome P450 (CYP) and UDPglucuronosyltransferase (UGT), respectively. Contemporary studies are applying 2D and 3D QSAR, pharmacophore approaches and nonlinear techniques (for example: recursive partitioning, neural networks and support vector machines) to model drug metabolism. Furthermore, this review highlights some of the challenges and opportunities for future research; the need to develop global models for CYP and UGT metabolism and to extend QSAR for other important metabolising enzymes.
Keywords: ADME models, UGT isoform, 3D QSAR, CYP 2B1, Bayesian neural networks
Current Topics in Medicinal Chemistry
Title: Quantitative Structure Activity Relationships in Drug Metabolism
Volume: 6 Issue: 15
Author(s): Kamaldeep K. Chohan, Stuart W. Paine and Nigel J. Waters
Affiliation:
Keywords: ADME models, UGT isoform, 3D QSAR, CYP 2B1, Bayesian neural networks
Abstract: This review of 61 references delineates contemporary computation quantitative structure activity relationship (QSAR) approaches that have been used to elucidate the molecular features that influence the binding and metabolism of a compound by the major phase 1 and phase 2 metabolising enzymes; Cytochrome P450 (CYP) and UDPglucuronosyltransferase (UGT), respectively. Contemporary studies are applying 2D and 3D QSAR, pharmacophore approaches and nonlinear techniques (for example: recursive partitioning, neural networks and support vector machines) to model drug metabolism. Furthermore, this review highlights some of the challenges and opportunities for future research; the need to develop global models for CYP and UGT metabolism and to extend QSAR for other important metabolising enzymes.
Export Options
About this article
Cite this article as:
Chohan K. Kamaldeep, Paine W. Stuart and Waters J. Nigel, Quantitative Structure Activity Relationships in Drug Metabolism, Current Topics in Medicinal Chemistry 2006; 6 (15) . https://dx.doi.org/10.2174/156802606778108960
DOI https://dx.doi.org/10.2174/156802606778108960 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
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
Drug Discovery in the Age of Artificial Intelligence
In the age of artificial intelligence (AI), we have witnessed a significant boom in AI techniques for drug discovery. AI techniques are increasingly integrated and accelerating the drug discovery process. These developments have not only attracted the attention of academia and industry but also raised important questions regarding the selection ...read more
From Biodiversity to Chemical Diversity: Focus of Flavonoids
Flavonoids are the largest group of polyphenols, plant secondary metabolites arising from the essential aromatic amino acid phenylalanine (or more rarely from tyrosine) via the phenylpropanoid pathway. The flavan nucleus is the basic 15-carbon skeleton of flavonoids (C6-C3-C6), which consists of two phenyl rings (A and B) and a heterocyclic ...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
-
Relevance of Nutritional Antioxidants in Metabolic Syndrome, Ageing and Cancer: Potential for Therapeutic Targeting
Infectious Disorders - Drug Targets Antibody-directed Double Suicide Gene Therapy Targeting of MUC1- Positive Leukemia Cells In Vitro and In Vivo
Current Gene Therapy Differential Regulation of CYP3A4 and CYP3A5 and its Implication in Drug Discovery
Current Drug Metabolism Role of the Bacterial Type VI Secretion System in the Modulation of Mammalian Host Cell Immunity
Current Medicinal Chemistry Editorial: Lipoprotein (a), More than Just Cholesterol?
Current Medicinal Chemistry Polyphenols: A Nutraceutical Approach Against Diseases
Recent Patents on Food, Nutrition & Agriculture Prodrugs and Endogenous Transporters: Are They Suitable Tools for Drug Targeting into the Central Nervous System?
Current Pharmaceutical Design Patent Selections:
Recent Patents on Anti-Cancer Drug Discovery Biologically Active Selenophenes and Benzo[b]selenophenes
Current Organic Synthesis Acyl Thiourea Derivatives Containing Pyrazole Ring Selective Targeting of Human Aurora Kinases in Breast and Bone Cancer
Letters in Drug Design & Discovery Shaping Tumor Microenvironment for Improving Nanoparticle Delivery
Current Drug Metabolism Plasma-Free Amino Acid Profiling of Nasal Polyposis Patients
Combinatorial Chemistry & High Throughput Screening Manipulation of Glycolysis in Malignant Tumors: Fantasy or Therapy?
Current Medicinal Chemistry Non-Hormonal Replacement Therapy Regimens: Do they have an Effect on Cardiovascular Risk?
Current Vascular Pharmacology Extracellular Ca<sup>2+</sup> Selectively Enhances Adriamycin-induced Cell Death in Human Hepatoma Cells
Current Cancer Drug Targets Advances in Electrospinning of Nanofibers and their Biomedical Applications
Current Tissue Engineering (Discontinued) The Injured Cochlea as a Target for Inflammatory Processes, Initiation of Cell Death Pathways and Application of Related Otoprotective Strategies
Recent Patents on CNS Drug Discovery (Discontinued) Conjugation Strategies for Colonic Delivery and its Application in Colorectal Cancer Therapy
Current Drug Metabolism Subject Index to Volume 1
Medicinal Chemistry Reviews - Online (Discontinued) Microcavity Plasma Devices
Recent Patents on Engineering