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目的:从黄酮类化合物中筛选COX-2抑制剂。方法:通过虚拟筛选及体外生物活性检测进行筛选。结果:通过iG EMDOCK软件从ZINC以及PUBCHEM数据库中筛选得到9个具有COX-2抑制作用的黄酮类化合物,每个化合物进行了体外活力检测并计算IC50,其中矢车菊黄素和木犀草素的IC50分别为45和36.6μmol·L-1。结论:矢车菊黄素和木犀草素可能是具有潜在COX-2抑制作用的化合物。
OBJECTIVE: To screen COX-2 inhibitors from flavonoids. Methods: Screening by virtual screening and in vitro bioactivity testing. Results: Nine anti-COX-2 flavonoids were screened from ZINC and PUBCHEM databases by iG EMDOCK software. The in vitro activity of each compound was tested and the IC50 was calculated. IC50 values of cyanidin and luteolin 45 and 36.6 μmol·L-1. CONCLUSION: Centaurea and luteolin may be compounds with potential COX-2 inhibitory effect.