Abstract
The application of combinatorial chemistry and high-throughput screening technique enables the large number of chemicals to be generated and tested simultaneously, which will facilitate the drug development and discovery. At the same time, it brings about a challenge of how to efficiently identify the potential drug candidates from thousands of compounds. A way used to deal with the challenge is to consider the drug pharmacokinetic properties, such as absorption, distribution, metabolism and excretion (ADME), in the early stage of drug development. Among ADME properties, metabolism is of importance due to the strong association with efficacy and safety of drug. The review will focus on in silico approaches for prediction of Cytochrome P450-mediated drug metabolism. We will describe these predictive methods from two aspects, structure-based and data-based. Moreover, the applications and limitations of various methods will be discussed. Finally, we provide further direction toward improving the predictive accuracy of these in silico methods.
Keywords: Computational methods, CYP, metabolism, data and structure-based prediction, ADME, combinatorial chemistry, In Silico, Protein-Ligand Interaction, docking method
Combinatorial Chemistry & High Throughput Screening
Title: In Silico Prediction of Cytochrome P450-Mediated Drug Metabolism
Volume: 14 Issue: 5
Author(s): Tao Zhang, Qi Chen, Li Li, Limin Angela Liu and Dong-Qing Wei
Affiliation:
Keywords: Computational methods, CYP, metabolism, data and structure-based prediction, ADME, combinatorial chemistry, In Silico, Protein-Ligand Interaction, docking method
Abstract: The application of combinatorial chemistry and high-throughput screening technique enables the large number of chemicals to be generated and tested simultaneously, which will facilitate the drug development and discovery. At the same time, it brings about a challenge of how to efficiently identify the potential drug candidates from thousands of compounds. A way used to deal with the challenge is to consider the drug pharmacokinetic properties, such as absorption, distribution, metabolism and excretion (ADME), in the early stage of drug development. Among ADME properties, metabolism is of importance due to the strong association with efficacy and safety of drug. The review will focus on in silico approaches for prediction of Cytochrome P450-mediated drug metabolism. We will describe these predictive methods from two aspects, structure-based and data-based. Moreover, the applications and limitations of various methods will be discussed. Finally, we provide further direction toward improving the predictive accuracy of these in silico methods.
Export Options
About this article
Cite this article as:
Zhang Tao, Chen Qi, Li Li, Angela Liu Limin and Wei Dong-Qing, In Silico Prediction of Cytochrome P450-Mediated Drug Metabolism, Combinatorial Chemistry & High Throughput Screening 2011; 14 (5) . https://dx.doi.org/10.2174/138620711795508412
DOI https://dx.doi.org/10.2174/138620711795508412 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
Call for Papers in Thematic Issues
Artificial Intelligence Methods for Biomedical, Biochemical and Bioinformatics Problems
Recently, a large number of technologies based on artificial intelligence have been developed and applied to solve a diverse range of problems in the areas of biomedical, biochemical and bioinformatics problems. By utilizing powerful computing resources and massive amounts of data, methods based on artificial intelligence can significantly improve the ...read more
Eco-friendly Agents for Biological Control of Pathogenic Diseases
The discovery of an alternative biological approach to disease management includes work on medicinal products derived from natural sources as a starting point for the development of eco-friendly agents for these diseases and the injuries they cause, as well as reducing human contact with hazardous chemicals and their residues. We ...read more
Emerging trends in diseases mechanisms, noble drug targets and therapeutic strategies: focus on immunological and inflammatory disorders
Recently infectious and inflammatory diseases have been a key concern worldwide due to tremendous morbidity and mortality world Wide. Recent, nCOVID-9 pandemic is a good example for the emerging infectious disease outbreak. The world is facing many emerging and re-emerging diseases out breaks at present however, there is huge lack ...read more
Exploring Spectral Graph Theory in Combinatorial Chemistry
Scope of the Thematic Issue: Combinatorial chemistry involves the synthesis and analysis of a large number of diverse compounds simultaneously. Traditional methods rely on brute force experimentation, which can be time-consuming and resource-intensive. Spectral Graph Theory, a branch of mathematics dealing with the properties of graphs in relation to the ...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
Related Articles
-
Ancient Wheat as Promising Nutraceuticals for the Prevention of
Chronic and Degenerative Diseases
Current Medicinal Chemistry Cyclobutyl- and Cyclobutenylphosphonates: Synthesis, Transformations and Biological Activities
Mini-Reviews in Organic Chemistry Current Scenario of Acridine Hybrids with Anticancer Potential
Current Topics in Medicinal Chemistry Respiratory Tract Manifestations of Rheumatic Diseases in Children
Current Respiratory Medicine Reviews Structural Investigation of Vinca Domain Tubulin Binders by Pharmacophore, Atom based QSAR, Docking and Molecular Dynamics Simulations
Combinatorial Chemistry & High Throughput Screening Multiple Utilization of Surfactant in Neonatology
Current Respiratory Medicine Reviews Editorial [Hot Topic: Treatment of Infectious Diseases and Drug Resistance (Executive Editor: Vassil St. Georgiev)]
Current Pharmaceutical Design Death from Alcohol Consumption During the Outbreak of COVID-19
Current Psychiatry Research and Reviews Evaluation of the Risk/Benefit Ratio of Old and New Anti-Inflammatory Drugs
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry Testosterone Based Esters as Inhibitors of Aromatase (AR) and the use of the Substrate-Haem Complex Approach in the Rationalisation of the Inhibitory Activity of these Compounds
Letters in Drug Design & Discovery Synthesis and Structure-Activity Relationship; Exploration of some Potent Anti-Cancer Phenyl Amidrazone Derivatives
Medicinal Chemistry Structure-Activity Relationships of Histamine H2 Receptor Ligands+
Mini-Reviews in Medicinal Chemistry Synthesis and Dual D<sub>2</sub> and 5-HT<sub>1A</sub> Receptor Binding Affinities of 7-piperazinyl and 7-piperidinyl-3,4-dihydroquinazolin-2(1H)-ones
Medicinal Chemistry The Role of Nutrition During the COVID-19 Pandemic: What We Know
Endocrine, Metabolic & Immune Disorders - Drug Targets Clinical Pattern and Causality Assessment of Drug-induced Cutaneous Reactions in a Tertiary Care Hospital in India: A Prospective Study
Current Drug Safety Prodrugs of Non-steroidal Anti-inflammatory Drugs (NSAIDs): A Long March Towards Synthesis of Safer NSAIDs
Mini-Reviews in Medicinal Chemistry Flavonoids as Anticancer Agents: Structure-Activity Relationship Study
Current Medicinal Chemistry - Anti-Cancer Agents Monooxime Bispyridinium Reactivators Bearing Xylene Linker Synthesis and In Vitro Evaluation on Model of Organophosphate-Inhibited Acetylcholinesterase
Medicinal Chemistry The mRNA Technology in Cancer Immunotherapy
Current Nanomaterials Coronavirus Disease 2019 (COVID-19) and Pregnancy: A Narrative Review
Current Pediatric Reviews