Drug screening for influenza neuraminidase inhibitors
Drug screening for influenza neuraminidase inhibitors
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DOI：
10.1360/062004-69
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发表时间：
2005-02-01
期刊：
影响因子：
--
通讯作者：
Du, GH
中科院分区：
文献类型：
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作者：
Liu, AL;Cao, HP;Du, GH
神经氨酸酶（Neuraminidase，NA）是筛选抗甲型和B型流感病毒药物的重要靶点之一。通过对1万多个化合物结构的数据库进行虚拟筛选，筛选出160个化合物进行生物活性测定，并建立了流感病毒NA抑制剂的高通量筛选（HTS）模型。其中3个化合物表现出较强的抑制活性，其IC_（50）在0.1 ~ 3 μ mol/L之间。它们的结构支架是新颖的，不同于那些被批准用于流感治疗的NA抑制剂，并且将有助于新的NA抑制剂的设计和研究。结果表明，虚拟筛选与HTS相结合对药物筛选和药物发现具有重要意义。
Neuraminidase (NA) is one of the most important targets to screen the drugs of anti-influenza virus A and B. After virtual screening approaches were applied to a compound database which possesses more than 10000 compound structures, 160 compounds were selected for bioactivity assay, then a High Throughput Screening (HTS) model established for influenza virus NA inhibitors was applied to detect these compounds. Finally, three compounds among them displayed higher inhibitory activities, the range of their IC50 was from 0.1 mu mol/L to 3 mu mol/L. Their structural scaffolds are novel and different from those of NA inhibitors approved for influenza treatment, and will be useful for the design and research of new NA inhibitors. The result indicated that the combination of virtual screening with HTS was very significant to drug screening and drug discovery.