绵马贯众中流感病毒H_5N_1神经氨酸酶抑制剂的筛选  

Screening of Influenza Virus H_5N_1 Neuraminidase Inhibitors from Dryopteris crassirhizoma

作　　者：闫艳韬 刘畅 王娟[1] 胡京红[2] 高增平[1] YAN Yan-tao;LIU Chang;WANG Juan;HU Jing-hong;GA0 Zeng-ping(Beijing University of Chinese Medicine School of Chinese Materia Medica Beijing 100029,China;Beijing University of Chinese Medicine School of Basic Medicine,Beijing 100029,China)

机构地区：[1]北京中医药大学中药学院,北京100029 [2]北京中医药大学基础医学院,北京100029

出　　处：《中药材》2018年第3期691-698,共8页Journal of Chinese Medicinal Materials

基　　金：国家自然科学基金(31270400)

摘　　要：目的:筛选绵马贯众中流感病毒H_5N_1神经氨酸酶(NA,neuraminidase)抑制剂。方法:将绵马贯众中已分离得到的99个化合物建立配体库,从Protein Data Bank(PDB)中下载NA(H_5N_1)的X-ray晶体三维结构文件,采用AutoDock Vina软件筛选出与NA有较好结合作用的化合物,并通过神经氨酸酶抑制实验验证筛选出的化合物对NA的作用。结果:通过分子对接筛选出5个与NA有较好结合的化合物,神经氨酸酶抑制实验结果表明候选化合物中Dryocrassin ABBA对NA的抑制作用最强,IC_(50)为(18.59±4.53)μmol/L。结论:绵马贯众中化合物Dryocrassin ABBA具有较好的抗H_5N_1流感病毒神经氨酸酶的作用。Objective:To screen influenza virus H5N1 neuraminidase(NA) inhibitors from Dryopteris crassirhizoma.Methods:A database was built including 99 compounds from Dryopteris crassirhizoma.The three-dimensional crystal structures of NA(H5N1) were downloaded from Protein Data Bank(PDB).AutoDock Vina was employed to screen compounds which had a good combination with NA,and then their effect on the NA was tested by NA inhibition assay.Results:Virtual screening suggested that five candidates had strong binding abilities with NA.NA inhibition assay showed that compound Dryocrassin ABBA from candidates had the strongest activity against NA with IC50 as(18.59±4.53)μmol/L.Conclusion:Compound Dryocrassin ABBA has significant inhibitory efficacy on influenza virus H5N1 NA from Dryopteris crassirhizoma.

关 键 词：绵马贯众 H5N1流感病毒 分子对接 神经氨酸酶 

分 类 号：R285.5[医药卫生—中药学]