Objective To study the inhibitory effect of phloroglucinols in Mianma Guanzhong(Dryopteris crassirhizoma Nakai,Basket Fern Nakai)on neuraminidase(NA)of H1N1 influenza virus.Methods A library of 34 phloroglucinols ligands was established through retrieving, and X-ray three-dimensional crystal structure file of NA(H1N1)was downloaded from Protein Data Bank.The phloroglucinols possessing lower binding energy and stronger hydrogen bond interaction with NA were screened by using AutoDock Vina software and LigPlot +software, and the inhibitory effect of candidate phloroglucinols on NA was verified by using fluorometric assay.Results There were 4 phloroglucinols(filixic acids ABA, ABB, ABP and ABBA)with better combination with NA screened through molecular docking.The results of fluorometric assay showed that dryocrassin ABBA had the strongest inhibitory effect on NA [(IC50)=(26.73 ±0.57)μmol/L].Conclusion Dryocrassin ABBA in Mianma Guanzhong has higher effect of anti-NA of H1N1 influenza virus, which lays a foundation for further study on new anti-influenza drugs.%目的 研究绵马贯众中间苯三酚类化合物对H1N1流感病毒神经氨酸酶(NA)的抑制作用.方法 通过检索建立了由34个间苯三酚类化合物组成的配体库,从Protein Data Bank中下载的X-ray晶体三维结构文件,采用AutoDock Vina软件及LigPlot+软件筛选出与NA结合能较低且与NA形成氢链作用较强的分子;采用荧光法检测化合物对NA活性的作用.结果 通过分子对接筛选出4个(绵马酸ABA、绵马酸ABB、绵马酸ABP、绵马贯众素ABBA)与NA有较好结合的化合物,并对这4个化合物进行活性验证,结果表明绵马贯众素ABBA对NA抑制作用最强,IC50值为(26.73 ±0.57)μmol/L.结论 绵马贯众中绵马贯众素ABBA具有较好的抗H1N1流感病毒NA的作用,为开发新的抗流感病毒药物奠定了基础.
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