Department of Bioinformatics, Alagappa University, Karaikudi, Tamil Nadu 630003 India.
Indian J Microbiol. 2009 Dec;49(4):358-64. doi: 10.1007/s12088-009-0063-4. Epub 2010 Jan 7.
The H1N1 2009 virus is pandemic in many countries. The genome of this virus contains eight segments. Among the eight segments maximum numbers of mutation occur at the segment 1 and segment 4 which codes for PB2 subunit and hemagglutinin (HA) and less number of mutations occur in segment 6 which codes for neuraminidase (NA) protein. Neuraminidase (NA) inhibitors (Oseltamivir and Zanamivir) are presently used as an anti-flu drugs. In the present study, the in silico efficacy of different drugs was tested against the swine flu virus. 3D structures of neuraminidase (NA) proteins of H1N1 2009 were generated using Geno3D. The 3D structure of H1N1 1918 was downloaded from PDB. Interaction study was done using Arguslab 4 and PyMol view. Oseltamivir and Zanamivir have good number of interactions with H1N1 2009 virus and the scoring function also support to this result. When compared with the 1918 H1N1 viral protein, 2009 H1N1 NA protein shows more number of interaction and good scoring function. The RMSD value of before and after docking are found to be same at 0.04A° for both the drugs. The force field energy of NA protein 2009 was found to be -15603.529 KJ/mol before docking. The force field energy was found to be decreased after docking at -17620.740 KJ/mol with Tamiflu and -17652.242 KJ/mol with Zanamivir. The number of interaction and scoring function shows that Oseltamivir and Zanamivir will be able to effectively control the present pandemic H1N1 virus 2009.
甲型 H1N1 2009 病毒在许多国家大流行。该病毒的基因组包含八个片段。在这八个片段中，最大数量的突变发生在编码 PB2 亚基和血凝素 (HA) 的第 1 段和第 4 段，而编码神经氨酸酶 (NA) 蛋白的第 6 段发生的突变较少。神经氨酸酶 (NA) 抑制剂（奥司他韦和扎那米韦）目前被用作抗流感药物。在本研究中，测试了不同药物对猪流感病毒的计算机模拟疗效。使用 Geno3D 生成了甲型 H1N1 2009 的神经氨酸酶 (NA) 蛋白的 3D 结构。从 PDB 下载了甲型 H1N1 1918 的 3D 结构。使用 Arguslab 4 和 PyMol 视图进行了相互作用研究。奥司他韦和扎那米韦与甲型 H1N1 2009 病毒有很好的相互作用数，评分函数也支持这一结果。与 1918 年 H1N1 病毒蛋白相比，2009 年 H1N1 NA 蛋白显示出更多的相互作用和良好的评分功能。在对接前后，RMSD 值均为 0.04A°，对于两种药物均相同。在对接之前，2009 年 NA 蛋白的力场能为-15603.529 KJ/mol。对接后，力场能分别下降至-17620.740 KJ/mol（用达菲）和-17652.242 KJ/mol（用扎那米韦）。相互作用的数量和评分功能表明，奥司他韦和扎那米韦将能够有效控制当前的大流行 H1N1 2009 病毒。
