Repository logo
 
Publication

Quantitative structure-activity relationship models with receptor-dependent descriptors for predicting peroxisome proliferator-activated receptor activities of thiazolidinedione and oxazolidinedione derivatives

2009Journal article Open access
Simple item page
dc.contributor.authorLather, Viney
dc.contributor.authorKairys, Visvaldas
dc.contributor.authorFernandes, Miguel X.
dc.date.accessioned2023-02-07T15:51:34Z
dc.date.available2023-02-07T15:51:34Z
dc.date.issued2009
dc.description.abstractA quantitative structure–activity relationship study has been carried out, in which the relationship between the peroxisome proliferator-activated receptor a and the peroxisome proliferator activated receptor c agonistic activities of thiazo lidinedione and oxazolidinedione derivatives and quantitative descriptors, Vsite calculated in a receptor-dependent manner is modeled. These descriptors quantify the volume occupied by the optimized ligands in regions that are either com mon or specific to the superimposed binding sites of the targets under consideration. The quantita tive structure–activity relationship models were built by forward stepwise linear regression model ing for a training set of 27 compounds and vali dated for a test set of seven compounds, resulting in a squared correlation coefficient value of 0.90 for peroxisome proliferator-activated receptor a and of 0.89 for peroxisome proliferator-activated receptor c. The leave-one-out cross-validation and test set predictability squared correlation coeffi cient values for these models were 0.85 and 0.62 for peroxisome proliferator-activated receptor a and 0.89 and 0.50 for peroxisome proliferator-acti vated receptor c respectively. A dual peroxisome proliferator-activated receptor model has also been developed, and it indicates the structural features required for the design of ligands with dual peroxisome proliferator-activated receptor activity. These quantitative structure–activity relationship models show the importance of the descriptors here introduced in the prediction and interpretation of the compounds affinity and selectivity.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationLather, V., Kairys, V., & Fernandes, M. X. (2009). Quantitative structure-activity relationship models with receptor-dependent descriptors for predicting peroxisome proliferator-activated receptor activities of thiazolidinedione and oxazolidinedione derivatives. Chemical biology & drug design, 73(4), 428-441.pt_PT
dc.identifier.doi10.1111/j.1747-0285.2009.00788.xpt_PT
dc.identifier.urihttp://hdl.handle.net/10400.13/5011
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherWileypt_PT
dc.relationDESIGN AND DEVELOPMENT OF PPARDELTA SELECTIVE LIGANDS USING STRUCTURE BASED AND LIGAND BASED COMPUTATIONAL APPROACHES
dc.relationINTEGRATION OF GENOMIC AND STRUCTURAL INFORMATION TO CHOOSE NEW THERAPEUTICAL TARGETS AND DEVELOP NEW DRUGS AGAINST MALARIA
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/pt_PT
dc.subjectMultiple linear regressionpt_PT
dc.subjectPeroxisome proliferator-activated receptor,pt_PT
dc.subjectQuantitative structure–activity relationpt_PT
dc.subject.pt_PT
dc.subjectFaculdade de Ciências Exatas e da Engenhariapt_PT
dc.titleQuantitative structure-activity relationship models with receptor-dependent descriptors for predicting peroxisome proliferator-activated receptor activities of thiazolidinedione and oxazolidinedione derivativespt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleDESIGN AND DEVELOPMENT OF PPARDELTA SELECTIVE LIGANDS USING STRUCTURE BASED AND LIGAND BASED COMPUTATIONAL APPROACHES
oaire.awardTitleINTEGRATION OF GENOMIC AND STRUCTURAL INFORMATION TO CHOOSE NEW THERAPEUTICAL TARGETS AND DEVELOP NEW DRUGS AGAINST MALARIA
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/PIDDAC/SFRH%2FBPD%2F30954%2F2006/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//SFRH%2FBPD%2F20716%2F2004/PT
oaire.citation.endPage441pt_PT
oaire.citation.issue4pt_PT
oaire.citation.startPage428pt_PT
oaire.citation.titleChemical Biology & Drug Designpt_PT
oaire.citation.volume73pt_PT
oaire.fundingStreamPIDDAC
person.familyNameKairys
person.familyNameFernandes
person.givenNameVisvaldas
person.givenNameMiguel Xavier
person.identifierK-9893-2013
person.identifier.ciencia-idA716-F916-AFB2
person.identifier.ciencia-idED1D-3C7A-467C
person.identifier.orcid0000-0002-5427-0175
person.identifier.orcid0000-0002-1840-616X
person.identifier.ridA-4373-2013
person.identifier.scopus-author-id6602925161
person.identifier.scopus-author-id35466972500
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication43821a45-10cf-4dbd-bc5a-fa88d146fc36
relation.isAuthorOfPublication8dab9a0d-f44a-4d2d-b9b1-7b3145162ca3
relation.isAuthorOfPublication.latestForDiscovery43821a45-10cf-4dbd-bc5a-fa88d146fc36
relation.isProjectOfPublication5bbc25c3-10da-4766-8031-e547ff90b8de
relation.isProjectOfPublication093fc438-931a-4a7f-9470-a4ec3af929f3
relation.isProjectOfPublication.latestForDiscovery5bbc25c3-10da-4766-8031-e547ff90b8de

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Quantitative structure-activity relationship models with receptor-dependent descriptors for predicting peroxisome.pdf
Size:
788.82 KB
Format:
Adobe Portable Document Format
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

Artigos em revistas internacionais