【摘 要】
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目的用分子对接方法从传统中药数据库(TCM Database@Taiwan)中筛选H7N9病毒神经氨酸酶抑制剂。方法流感病毒中神经氨酸酶作为一个已经被证明的抗流感药物靶点,从蛋白晶体结果
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目的用分子对接方法从传统中药数据库(TCM Database@Taiwan)中筛选H7N9病毒神经氨酸酶抑制剂。方法流感病毒中神经氨酸酶作为一个已经被证明的抗流感药物靶点,从蛋白晶体结果数据库(Protein Data Bank,PDB)中提取晶体结构文件,对其三维结构活性部位进行分析,采用对接软件Auto Dock Vina与数据库中药物小分子进行高通量分子对接。结果得到3个亲和力高于上市的抗流感药物扎那米韦(Zanamivir)的天然小分子化合物,并确定了它们的中草药来源。结论该结果可促进从传统中药中提取、设计以及实验合成新的抗H7N9流感病毒药物。
Objective To screen the H7N9 virus neuraminidase inhibitor from the traditional Chinese medicine database (TCM Database) by molecular docking. Methods Neuraminidase in influenza virus was used as a target of anti-influenza drugs. Crystal structure files were extracted from Protein Data Bank (PDB), and their active sites in three-dimensional structure were analyzed. Using docking software Auto Dock Vina High-throughput molecular docking with small drug molecules in the database. As a result, three natural small molecule compounds with higher affinity than the marketed anti-flu drug Zanamivir were obtained and their herbal origin was determined. Conclusion This result can promote the extraction, design and experimental synthesis of new anti-H7N9 influenza virus drugs from traditional Chinese medicine.
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