论文部分内容阅读
目的从金银花-连翘药对中寻找能够应对流感病毒H7N9的潜在抑制剂。方法以H7N9神经氨酸酶N9及其两种突变型N9-R294K和N9-R292K为受体,以金银花-连翘中24个化合物为配体,应用分子对接方法研究配体与受体之间的相互作用关系。结果研究发现金银花-连翘药对中19个成分与H7N9神经氨酸酶发生作用。其中M1、M4、M5、M7、M8、M10、M12、M14、M16、M17、M19、M22、M23等小分子是金银花-连翘药对作用H7N9神经氨酸酶的主要化合物。分子对接结果显示M4和M22与N9、N9-R294K、N9-R292K的对接分值分别为9.86、11.42、8.02、8.69、11.15、7.24;M5、M10与N9-R294K对接得分为10.36、8.36,均显著高于对照组奥司他韦羧酸盐。结论金银花-连翘药对能够通过分子间的协同效应有效防治H7N9流感病毒。M4(连翘酯苷A)和M22(亚油酸乙酯)可以作为流感病毒H7N9(包括两种突变型)的潜在抑制剂进行进一步研究开发。
Objective To search for a potential inhibitor against H7N9 influenza virus from honeysuckle-forsythia. Methods H7N9 neuraminidase N9 and its two mutants N9-R294K and N9-R292K were used as acceptors. Twenty four compounds from Lonicera japonica Thunb were used as ligands. The molecular docking method was used to study the interaction between ligands and receptors The interaction between. Results The study found that Honeysuckle - Forsythia treatment of 19 components and H7N9 neuraminidase role. Among them, M1, M4, M5, M7, M8, M10, M12, M14, M16, M17, M19, M22, M23 and other small molecules are the main compounds that act on H7N9 neuraminidase. The results of molecular docking showed that the docking scores of M4 and M22 with N9, N9-R294K and N9-R292K were 9.86,11.42,8.02,8.69,11.15 and 7.24 respectively. The docking scores of M5, M10 and N9-R294K were 10.36,8.36 Significantly higher than the control group oseltamivir carboxylate. Conclusion Honeysuckle - Forsythia suspense can effectively prevent and treat H7N9 influenza virus through the synergistic effect between molecules. M4 (Forsythiaside A) and M22 (Ethyl linoleate) can be further developed as a potential inhibitor of influenza H7N9, including both mutants.