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dc.contributor.authorTseng, Tien-Shengzh_TW
dc.contributor.authorChuang, Show-Meizh_TW
dc.contributor.authorHsiao, Nai-Wanzh_TW
dc.contributor.authorChen, Yi-Wenzh_TW
dc.contributor.authorLee, Yu-Chingzh_TW
dc.contributor.authorLin, Chi-Chenzh_TW
dc.contributor.authorHuang, Chengzh_TW
dc.contributor.authorTsai, Keng-Changzh_TW
dc.description.abstractCyclooxygenase (COX; EC:, the key enzyme in prostaglandin production in the human body, is a major pharmacological target for developing anti-inflammatory agents. Nonsteroidal anti-inflammatory drugs exhibit anti-inflammatory and analgesic activities when inhibiting COX-2 but cause gastrointestinal toxicity and other side effects because of concurrent inhibition of COX-1. Thus, potent and safe inhibitors against COX-2 are urgently required. We constructed a novel docking-based pharmacophore model for screening selective COX-2 inhibitors and discovered compounds S1, S2, S3, and S4, which apparently inhibit COX-2. Particularly, S4 inhibits COX-2 in vitro and shows a potent anti-inflammatory effect in vivo without cytotoxicity. Molecular docking analyses revealed that S4 interacted satisfactorily with the active site of COX-2 but not with that of COX-1. This reveals that S4 more specifically inhibits COX-2 and has potential for application in developing anti-inflammatory and anticancer agents.zh_TW
dc.relationMolecular bioSystems, Volume 12, Issue 8, Page(s) 2541-51.zh_TW
dc.subjectAnti-Inflammatory Agents, Non-Steroidalzh_TW
dc.subjectCyclooxygenase 2zh_TW
dc.subjectCyclooxygenase 2 Inhibitorszh_TW
dc.subjectCytotoxicity, Immunologiczh_TW
dc.subjectDendritic Cellszh_TW
dc.subjectHydrogen Bondingzh_TW
dc.subjectInflammation Mediatorszh_TW
dc.subjectInhibitory Concentration 50zh_TW
dc.subjectMolecular Conformationzh_TW
dc.subjectMolecular Structurezh_TW
dc.subjectDrug Discoveryzh_TW
dc.subjectMolecular Docking Simulationzh_TW
dc.titleDiscovery of a potent cyclooxygenase-2 inhibitor, S4, through docking-based pharmacophore screening, in vivo and in vitro estimationszh_TW
dc.typeJournal Articlezh_TW
Appears in Collections:生物醫學研究所


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