Computational 3D structures of drug-targeting proteins in the 2009-H1N1 influenza A virus
Computational 3D structures of drug-targeting proteins in the 2009-H1N1 influenza A virus
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DOI：
10.1016/j.cplett.2009.12.037
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发表时间：
2010-01-18
影响因子：
2.8
通讯作者：
Chou, Kuo-Chen
中科院分区：
文献类型：
--
作者：
Du, Qi-Shi;Wang, Shu-Qing;Chou, Kuo-Chen
流感病毒的神经氨酸酶（NA）和M2质子通道是药物靶向蛋白，许多药物都是基于它们而开发的。然而，这些曾经强大的药物遇到了H5 N1和H1N1流感的耐药性问题。为了解决这一问题，采用分子模拟技术和计算化学方法，构建了2009-H1N1流感病毒NA和M2蛋白的计算三维结构。在此基础上，分析了NA和M2蛋白的结构特征，计算了药物-蛋白复合物的对接结构，并对残基突变进行了注释。这些结果可能有助于解决耐药问题，并刺激设计更有效的药物来对抗2009-H1N1流感大流行。(C)2009年由Elsevier B出版。诉
The neuraminidase (NA) and M2 proton channel of influenza virus are the drug-targeting proteins, based on which several drugs were developed. However these once powerful drugs encountered drug-resistant problem to the H5N1 and H1N1 flu. To address this problem, the computational 3D structures of NA and M2 proteins of 2009-H1N1 influenza virus were built using the molecular modeling technique and computational chemistry method. Based on the models the structure features of NA and M2 proteins were analyzed, the docking structures of drug-protein complexes were computed, and the residue mutations were annotated. The results may help to solve the drug-resistant problem and stimulate designing more effective drugs against 2009-H1N1 influenza pandemic. (C) 2009 Published by Elsevier B. V.