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Structure based rational drug design of selective phosphodiesterase-4 ligands as anti-inflammatory molecules

2011Journal article Open access
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dc.contributor.authorSharma, Vidushi
dc.contributor.authorWakode, Sharad R.
dc.contributor.authorLather, Viney
dc.contributor.authorMathur, Rajani
dc.contributor.authorFernandes, M. X.
dc.date.accessioned2023-02-08T14:25:36Z
dc.date.available2023-02-08T14:25:36Z
dc.date.issued2011
dc.description.abstractPhosphodiesterase-4 enzyme (PDE4) has been gaining increasing attention for the last two decades as a pharmacotherapeutic target, as it is involved in the etiology of a variety of pathologies that comprise a majority of inflammation problems concerning respiratory pathway in major aspect. Intense efforts have been directed towards the development of effective and selective PDE4b inhibitors, but not much success has been reported till yet. This is because of the structural similarity between the two isoforms of PDE4, PDE4b (therapeutic effect) and PDE4d (side effect of emesis). Analogues of 1,2-dihydroxy-xanthen-9H-one were designed as selective ligands for PDE4b using the structure based drug design. The selectivity was determined by docking of xanthone analogues in PDE4b and PDE4d active sites respectively using GLIDE docking programme from Schrodinger Inc. ADME properties of the designed ligands were also predicted using QikProp from Schrodinger Inc. Interpretation of protein-ligand interactions and binding modes of xanthone analogues showed that these ligands are more selective for PDE4b than for PDE4d.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationSharma, V., Wakode, S. R., Lather, V., Mathur, R., & Fernandes, M. X. (2011). Structure based rational drug design of selective phosphodiesterase-4 ligands as anti-inflammatory molecules. Bull. Pharm. Res, 1(2), 33-40.pt_PT
dc.identifier.urihttp://hdl.handle.net/10400.13/5015
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherAssociation of Pharmacy Professionalspt_PT
dc.relation.publisherversionhttps://www.appconnect.in/wp-content/uploads/2012/01/ReprintBPR020.pdfpt_PT
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/pt_PT
dc.subjectPDE-4 (phosphodiesterase-4)pt_PT
dc.subjectDrug designpt_PT
dc.subjectMolecular dockingpt_PT
dc.subjectADME predictionpt_PT
dc.subject.pt_PT
dc.subjectFaculdade de Ciências Exatas e da Engenhariapt_PT
dc.titleStructure based rational drug design of selective phosphodiesterase-4 ligands as anti-inflammatory moleculespt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage40pt_PT
oaire.citation.issue2pt_PT
oaire.citation.startPage33pt_PT
oaire.citation.titleBulletin of Pharmaceutical Researchpt_PT
oaire.citation.volume1pt_PT
person.familyNameFernandes
person.givenNameMiguel Xavier
person.identifier.ciencia-idED1D-3C7A-467C
person.identifier.orcid0000-0002-1840-616X
person.identifier.ridA-4373-2013
person.identifier.scopus-author-id35466972500
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication8dab9a0d-f44a-4d2d-b9b1-7b3145162ca3
relation.isAuthorOfPublication.latestForDiscovery8dab9a0d-f44a-4d2d-b9b1-7b3145162ca3

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