Show simple item record

dc.contributor.authorMa, X.
dc.contributor.authorZhou, L.
dc.contributor.authorZuo, Zhili
dc.contributor.authorLiu, J.
dc.contributor.authorYang, M.
dc.contributor.authorWang, R.
dc.date.accessioned2017-01-30T11:16:46Z
dc.date.available2017-01-30T11:16:46Z
dc.date.created2009-03-05T00:55:50Z
dc.date.issued2008
dc.identifier.citationMa, Xiang and Zhou, Lu and Zuo, Zhili and Liu, Jian and Yang, Min and Wang, Rong-wei. 2008. Molecular Docking and 3-D QSAR Studies of Substituted 2,2-Bisaryl-Bicycloheptanes as Human 5-Lipoxygenase-Activating Protein (FLAP) Inhibitors. QSAR & Combinatorial Science 27 (9): pp. 1083-1091.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/10087
dc.identifier.doi10.1002/qsar.200810053
dc.description.abstract

Leukotrienes have been shown to be involved in a variety of diseases such as cardiovascular diseases, cancer, asthma, ulcerative colitis, and rhinitis. 5-Lipoxygenase-Activating Protein (FLAP) was found to be a key enzyme of leukotriene synthesis. Comparative Molecular Field Analysis (CoMFA) and molecular docking studies were carried out on a series of substituted 2,2-bisaryl-bicycloheptanes FLAP inhibitors. The docking results provided a reliable conformational alignment scheme for 3-D QSAR model. Based on the docking conformations, highly predictive CoMFA model was performed with a leave-one-out cross-validated q2 of 0.651. The noncross-validated analysis with four optimum components revealed a conventional r2 value of 0.972, F=175.674, and an estimated standard error of 0.169. The predictive ability of this model was validated by the testing set with a conventional r2 value of 0.920. The analyses may be used to design more potent FLAP inhibitors and predict their activities prior to synthesis.

dc.publisherWiley
dc.titleMolecular Docking and 3-D QSAR Studies of Substituted 2,2-Bisaryl-Bicycloheptanes as Human 5-Lipoxygenase-Activating Protein (FLAP) Inhibitors
dc.typeJournal Article
dcterms.source.volume27
dcterms.source.number9
dcterms.source.startPage1083
dcterms.source.endPage1091
dcterms.source.issn1611-020X
dcterms.source.titleQSAR & Combinatorial Science
curtin.accessStatusFulltext not available
curtin.facultyFaculty of Health Sciences
curtin.facultySchool of Biomedical Sciences


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record