甲型H1N1流感病毒是一种高度接触性急性呼吸道传染病,给人类健康造成了极大威胁.作为一个已经被证明的抗流感药物靶点,神经氨酸酶在流感病毒复制和传播中发挥重要作用,并且其活性中心的氨基酸组成高度保守.本研究中,我们使用分子对接技术筛选从中草药小分子数据库中筛选神经氨酸酶潜在的抑制剂,结果得到4个亲和力高于奥司他韦(Oseltamivir)的化合物,并确定了他们的中草药来源.为从草药中提取,设计以及实验合成新的神经氨酸酶抑制剂提供了一定的依据和指导.%Influenza A (H1N1) virus, a highly —contact acute respiratory infections, has caused a great threat to human health. As a proven anti - influenza drug target, neuraminidase plays an important role in influenza virus replication and dissemination and the amino acid composition of its active site is highly conserved. In this study, we screened the Chinese herbal medicine small molecule database based on molecular docking simulation and obtained four compounds having a higher binding affinity than oseltamivir, and their sources of Chinese herbal medicine has been determined. This study provides an important reference and a theoretical basis for the extraction of antiviral compounds from Chinese herbal medicine and the design of anti -flu drugs.
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