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標題: Discovery of a potent cyclooxygenase-2 inhibitor, S4, through docking-based pharmacophore screening, in vivo and in vitro estimations
作者: Tseng, Tien-Sheng
Chuang, Show-Mei
Hsiao, Nai-Wan
Chen, Yi-Wen
Lee, Yu-Ching
Lin, Chi-Chen
Huang, Cheng
Tsai, Keng-Chang
關鍵字: Animals;Anti-Inflammatory Agents, Non-Steroidal;Cyclooxygenase 2;Cyclooxygenase 2 Inhibitors;Cytokines;Cytotoxicity, Immunologic;Dendritic Cells;Female;Hydrogen Bonding;Inflammation Mediators;Inhibitory Concentration 50;Mice;Molecular Conformation;Molecular Structure;Drug Discovery;Molecular Docking Simulation
Project: Molecular bioSystems, Volume 12, Issue 8, Page(s) 2541-51.
Cyclooxygenase (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.
DOI: 10.1039/c6mb00229c
Appears in Collections:生物醫學研究所

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