National Center for High-Performance Computing, Hsin-Shi, Tainan County, Taiwan.
Biophys Chem. 2010 Mar;147(1-2):74-80. doi: 10.1016/j.bpc.2009.12.002. Epub 2009 Dec 6.
The neuraminidase of the influenza virus is the target of antiviral drugs oseltamivir and zanamivir. Clinical practices have shown that zanamivir and oseltamivir are effective in treating the 2009 A(H1N1) influenza virus. However, drug resistance strains are also emerging. Herein, we report the findings from homology modeling and molecular simulations of 2009 A(H1N1) neuraminidase complexed with zanamivir, oseltamivir, and several herb extracts with potential activities. Our docked oseltamivir and zanamivir results are consistent with previous studies. Based on the same procedure, the docked results of herb extracts HR1039 and HR1040 suggest that they are potential potent inhibitors of neuraminidase. Also, the binding modes of HR1039/HR1040 are different from those of oseltmivir and zanamivir, and may be effective in treating oseltamivir-resistant influenza virus strains.
流感病毒的神经氨酸酶是抗病毒药物奥司他韦和扎那米韦的作用靶点。临床实践表明，奥司他韦和扎那米韦可有效治疗 2009 年甲型 H1N1 流感病毒。然而，耐药株也在不断出现。在此，我们报告了使用同源建模和分子模拟技术研究 2009 年甲型 H1N1 神经氨酸酶与扎那米韦、奥司他韦和几种具有潜在活性的草药提取物复合物的结果。我们对接的奥司他韦和扎那米韦的结果与之前的研究一致。基于相同的程序，草药提取物 HR1039 和 HR1040 的对接结果表明，它们可能是神经氨酸酶的潜在有效抑制剂。此外，HR1039/HR1040 的结合方式与奥司他韦和扎那米韦不同，可能对治疗奥司他韦耐药的流感病毒株有效。
