Interdisciplinary Biotechnology Unit, Aligarh Muslim University, Aligarh, 202002 India.
Indian J Microbiol. 2009 Dec;49(4):370-6. doi: 10.1007/s12088-009-0065-2. Epub 2010 Jan 7.
This report described the efficacy of NA inhibitors against newly evolved strains of H1N1 viruses. This in silico study was designed to understand the mode of interactions of NA inhibitors with NA. Hence, ligand, oseltamivir, zanamivir and peramivir were docked with modeled NA, ACD65204 (USA/2007), BAA06717 (Japan/1992), ACE77988 (S. Korea/2005) and ACD65204 (USA/2007). This study is based on interaction energies. Ramachandran Z-scores for these modeled structures were found to be -0.998, -1.121, -0.870 and -1.023, respectively, which confirms the accuracy of the modeled structures. These interactions revealed that some of these interacting residues have remained conserved throughout all the pandemics. These amino acid residues were found to be R118, R152, R225, E277, E278, R293 and Y402. Moreover, our study concludes that peramivir is the most efficient inhibitor against NA of H1N1.
本报告描述了神经氨酸酶抑制剂对新型 H1N1 病毒的疗效。这项计算机模拟研究旨在了解神经氨酸酶抑制剂与神经氨酸酶相互作用的模式。因此，配体奥司他韦、扎那米韦和帕拉米韦与建模的神经氨酸酶 ACD65204（美国/2007 年）、BAC06717（日本/1992 年）、ACE77988（韩国/2005 年）和 ACD65204（美国/2007 年）进行了对接。这项研究基于相互作用能。这些建模结构的 Ramachandran Z 分数分别为-0.998、-1.121、-0.870 和-1.023，这证实了建模结构的准确性。这些相互作用表明，这些相互作用的残基在所有大流行中都保持保守。这些氨基酸残基分别为 R118、R152、R225、E277、E278、R293 和 Y402。此外，我们的研究得出结论，帕拉米韦是针对 H1N1 神经氨酸酶最有效的抑制剂。
