Abstract
The inducibility of drug-metabolizing enzymes and transporters by numerous xenobiotics has become a vital issue to be considered in the drug development process. Activation of so-called orphan nuclear receptors has been identified to result in increased expression of these detoxifying systems and consequently altered drug levels in the human body. In order to anticipate such mechanisms already in early stages of drug design and to avoid dangerous drug-drug interactions, reliable in silico simulation tools are highly desirable. This review aims to give an introduction into induction of drug metabolism and transport and focuses on computer-assisted molecular modeling prediction techniques, on their applicability and limitations, on recent case studies, and on success stories.
Keywords: Nuclear receptors, in silico, molecular modeling, metabolism induction prediction
Current Topics in Medicinal Chemistry
Title: Predicting Drug Metabolism Induction In Silico
Volume: 6 Issue: 15
Author(s): Daniela Schuster, Theodora M. Steindl and Thierry Langer
Affiliation:
Keywords: Nuclear receptors, in silico, molecular modeling, metabolism induction prediction
Abstract: The inducibility of drug-metabolizing enzymes and transporters by numerous xenobiotics has become a vital issue to be considered in the drug development process. Activation of so-called orphan nuclear receptors has been identified to result in increased expression of these detoxifying systems and consequently altered drug levels in the human body. In order to anticipate such mechanisms already in early stages of drug design and to avoid dangerous drug-drug interactions, reliable in silico simulation tools are highly desirable. This review aims to give an introduction into induction of drug metabolism and transport and focuses on computer-assisted molecular modeling prediction techniques, on their applicability and limitations, on recent case studies, and on success stories.
Export Options
About this article
Cite this article as:
Schuster Daniela, Steindl M. Theodora and Langer Thierry, Predicting Drug Metabolism Induction In Silico, Current Topics in Medicinal Chemistry 2006; 6 (15) . https://dx.doi.org/10.2174/156802606778108924
DOI https://dx.doi.org/10.2174/156802606778108924 |
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
-
Efficacy of Enzyme Replacement Therapy in Fabry Disease
Current Medicinal Chemistry - Cardiovascular & Hematological Agents Treatment of the Cheyne-Stokes Breathing Pattern in Patients with Congestive Heart Failure: An Update
Current Respiratory Medicine Reviews MDMA Toxicity and Pathological Consequences: A Review About Experimental Data and Autopsy Findings
Current Pharmaceutical Biotechnology Myocardial Infarction with Non Obstructive Coronary Atherosclerosis: A Case Report
New Emirates Medical Journal Metallothioneins and Cancer
Current Protein & Peptide Science Human Ghrelin: A Gastric Hormone with Cardiovascular Properties
Current Pharmaceutical Design Targeting the Cardiomyocyte Cell Cycle for Heart Regeneration
Current Drug Targets Quantitative Analysis in Cardiovascular Imaging: Current Status
Current Medical Imaging Cardiovascular Complications of HIV Infection and Treatment
Cardiovascular & Hematological Agents in Medicinal Chemistry Physical Activity and Diabetic Cardiomyopathy: Myocardial Adaptation Depending on Exercise Load
Current Diabetes Reviews New Therapeutic Approaches to Arterial Calcification Via Inhibition of Transglutaminase andβ-Catenin Signalin
Current Pharmaceutical Design Humoral and Mechanical Cross-Talk in the Vasculature: Perspectives in Vascular Disease
Vascular Disease Prevention (Discontinued) Endothelial Microparticles: Mediators or Markers of Endothelial Cell Dysfunction?
Current Hypertension Reviews T Lymphocytes as Targets of Statins: Molecular Mechanisms and Therapeutic Perspectives
Inflammation & Allergy - Drug Targets (Discontinued) Atherosclerosis-Related Functions of C-Reactive Protein
Cardiovascular & Hematological Disorders-Drug Targets Stem Cells: In Sickness and in Health
Current Stem Cell Research & Therapy Emerging Role for Antioxidant Therapy in Protection Against Diabetic Cardiac Complications: Experimental and Clinical Evidence for Utilization of Classic and New Antioxidants
Current Cardiology Reviews The Pentacyclic Triterpenoids in Herbal Medicines and Their Pharmacological Activities in Diabetes and Diabetic Complications
Current Medicinal Chemistry Vascular Disease and Risk Factors in Chronic Kidney Disease
Vascular Disease Prevention (Discontinued) Can Lipoprotein-associated Phospholipase A<sub>2</sub> be Used as a Predictor of Long-term Outcome in Patients with Acute Coronary Syndrome?
Current Cardiology Reviews