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dc.contributor.authorRaunio, Hannu
dc.contributor.authorKuusisto, Mira
dc.contributor.authorJuvonen, Risto O.
dc.contributor.authorPentikäinen, Olli
dc.date.accessioned2016-01-07T06:52:51Z
dc.date.available2016-01-07T06:52:51Z
dc.date.issued2015
dc.identifier.citationRaunio, H., Kuusisto, M., Juvonen, R., & Pentikäinen, O. (2015). Modeling of interactions between xenobiotics and cytochrome P450 (CYP) enzymes. <em>Frontiers in Pharmacology</em>, 6, 123. <a href="http://dx.doi.org/10.3389/fphar.2015.00123">doi:10.3389/fphar.2015.00123</a>
dc.identifier.otherTUTKAID_67743
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/48261
dc.description.abstractThe adverse effects to humans and environment of only few chemicals are well known. Absorption, distribution, metabolism, and excretion (ADME) are the steps of pharmaco/toxicokinetics that determine the internal dose of chemicals to which the organism is exposed. Of all the xenobiotic-metabolizing enzymes, the cytochrome P450 (CYP) enzymes are the most important due to their abundance and versatility. Reactions catalyzed by CYPs usually turn xenobiotics to harmless and excretable metabolites, but sometimes an innocuous xenobiotic is transformed into a toxic metabolite. Data on ADME and toxicity properties of compounds are increasingly generated using in vitro and modeling (in silico) tools. Both physics-based and empirical modeling approaches are used. Numerous ligand-based and target-based as well as combined modeling methods have been employed to evaluate determinants of CYP ligand binding as well as predicting sites of metabolism and inhibition characteristics of test molecules. In silico prediction of CYP–ligand interactions have made crucial contributions in understanding (1) determinants of CYP ligand binding recognition and affinity; (2) prediction of likely metabolites from substrates; (3) prediction of inhibitors and their inhibition potency. Truly predictive models of toxic outcomes cannot be created without incorporating metabolic characteristics; in silico methods help producing such information and filling gaps in experimentally derived data. Currently modeling methods are not mature enough to replace standard in vitro and in vivo approaches, but they are already used as an important component in risk assessment of drugs and other chemicals.
dc.language.isoeng
dc.publisherFrontiers Research Foundation
dc.relation.ispartofseriesFrontiers in Pharmacology
dc.subject.othercytochrome P450
dc.subject.othermetabolism
dc.subject.otherxenobiotic
dc.subject.otherin silico
dc.subject.othermodeling
dc.titleModeling of interactions between xenobiotics and cytochrome P450 (CYP) enzymes
dc.identifier.urnURN:NBN:fi:jyu-201511173676
dc.contributor.laitosBio- ja ympäristötieteiden laitosfi
dc.contributor.laitosThe Department of Biological and Environmental Scienceen
dc.contributor.oppiaineSolu- ja molekyylibiologia
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2015-11-17T10:15:02Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.relation.issn1663-9812
dc.relation.volume6
dc.type.versionpublishedVersion
dc.rights.copyrightCopyright © 2015 Raunio, Kuusisto, Juvonen and Pentikäinen. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
dc.rights.accesslevelopenAccessfi
dc.rights.urlhttp://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.3389/fphar.2015.00123


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Copyright © 2015 Raunio, Kuusisto, Juvonen and Pentikäinen. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
Except where otherwise noted, this item's license is described as Copyright © 2015 Raunio, Kuusisto, Juvonen and Pentikäinen. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.