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dc.contributor.authorKumar, Alan Prem
dc.date.accessioned2017-01-30T11:08:09Z
dc.date.available2017-01-30T11:08:09Z
dc.date.created2015-03-29T20:00:25Z
dc.date.issued2014
dc.date.submitted2015-03-30
dc.identifier.citationKumar, A.P. 2014. Identification of novel peroxisome proliferator-activated receptor-gamma (PPAR[gamma]) agonists using molecular modeling method. Journal of Computer-Aided Molecular Design. 28 (11): pp. 1143-1151.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/8676
dc.identifier.doi10.1007/s10822-014-9791-6
dc.description.abstract

Peroxisome proliferator-activated receptor-gamma (PPAR?) plays a critical role in lipid and glucose homeostasis. It is the target of many drug discovery studies, because of its role in various disease states including diabetes and cancer. Thiazolidinediones, a synthetic class of agents that work by activation of PPAR?, have been used extensively as insulin-sensitizers for the management of type 2 diabetes. In this study, a combination of QSAR and docking methods were utilised to perform virtual screening of more than 25 million compounds in the ZINC library. The QSAR model was developed using 1,517 compounds and it identified 42,378 potential PPAR? agonists from the ZINC library, and 10,000 of these were selected for docking with PPAR? based on their diversity. Several steps were used to refine the docking results, and finally 30 potentially highly active ligands were identified. Four compounds were subsequently tested for their in vitro activity, and one compound was found to have a K i values of <5 µM.

dc.publisherKluwer Academic Publishers
dc.subjectDocking
dc.subjectQSAR
dc.subjectPPAR?
dc.titleIdentification of novel peroxisome proliferator-activated receptor-gamma (PPAR[gamma]) agonists using molecular modeling method
dc.typeJournal Article
dcterms.dateSubmitted2015-03-30
dcterms.source.volume28
dcterms.source.number11
dcterms.source.startPage1143
dcterms.source.endPage1151
dcterms.source.issn0920654X
dcterms.source.titleJournal of Computer-Aided Molecular Design
curtin.digitool.pid222059
curtin.pubStatusPublished
curtin.refereedTRUE
curtin.departmentSchool of Biomedical Sciences
curtin.identifier.scriptidPUB-HEA-SBS-AB-86820
curtin.accessStatusFulltext not available


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