摘要
目的:筛选紫萁贯众中具有良好抗流感病毒神经氨酸酶(neuraminidase,NA)活性的化合物。方法:将紫萁贯众已分离得到的23个化合物与18种流感病毒神经氨酸酶进行分子对接,通过评价结合能、结合模式及发生相互作用的氨基酸等指标进行虚拟筛选,得到候选化合物,并通过神经氨酸酶抑制剂实验验证候选化合物抑制NA的活性。结果:候选化合物异银杏双黄酮对NA抑制作用较强,IC50值为(42.54±2.85)μmol·L^-1。结论:紫萁贯众中化合物异银杏双黄酮具有较好的流感病毒神经氨酸酶抑制作用,为紫萁贯众在抗流感病毒临床方面的应用提供了科学依据,也为紫萁贯众的深入研究奠定了基础。
Objective:To screen the most active compound on influenza virus from Osmunda japonica.Methods:Twenty three compounds isolated from O.japonica were docked into eighteen kinds of neuraminidase(NA)for molecular docking.The binding energies,the combination between the compound and neuraminidase,and the interaction with the amino acid residues were used for virtual screening.The inhibition effects of obtained candidate compounds on NA in vitro were tested.Results:Virtual screening suggested that candidate compounds isoginkgetin had the significant activity against NA with IC50 as(42.54±2.85)μmol·L^-1.Conclusion:Isoginkgetin from O.japonica has inhibitory activity on influenza virus neuraminidase.The results provide the useful information for the application of O.japonica in the clinical application and the development research of O.japonica.
作者
郎爽
闫艳韬
刘畅
杨锦
王子健
高增平
LANG Shuang;YAN Yan-tao;LIU Chang;YANG Jin;WANG Zi-jian;GAO Zeng-ping(School of Chinese Materia Medica,Beijing University of Chinese Medicine,Beijing 100102,China;Beijing Institution of Chinese Medicine,Beijing University of Chinese Medicine,Beijing 100029,China±s,n=5)
出处
《中国现代中药》
CAS
2019年第11期1497-1504,1511,共9页
Modern Chinese Medicine
基金
国家自然科学基金项目(31270400)
关键词
紫萁贯众
流感病毒
分子对接
神经氨酸酶
Osmunda japonica Thunb
influenza virus
molecular docking
neuraminidase
