computer-based de novo designs of tripeptides as novel neuraminidase inhibitors计算机更始三肽的设计新颖的神经氨酸酶抑制剂.pdfVIP

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computer-based de novo designs of tripeptides as novel neuraminidase inhibitors计算机更始三肽的设计新颖的神经氨酸酶抑制剂.pdf

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computer-based de novo designs of tripeptides as novel neuraminidase inhibitors计算机更始三肽的设计新颖的神经氨酸酶抑制剂

Int. J. Mol. Sci. 2010, 11, 4932-4951; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article Computer-Based De Novo Designs of Tripeptides as Novel Neuraminidase Inhibitors Zhiwei Yang 1, Gang Yang 1,2,*, Yuangang Zu 1,*, Yujie Fu 1 and Lijun Zhou 1 1 Key Laboratory of Forest Plant Ecology, Ministry of Education, Northeast Forestry University, Harbin 150040, China; E-Mails: yzws-123@163.com (Z.Y.); fuyujie1967@ (Y.F.); zlj_1008@ (L.Z.) 2 Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China * Authors to whom correspondence should be addressed; E-Mails: theobiochem@ (G.Y.); dblyyg@ (Y.Z.); Tel.: +86-451 Fax: +86-451 Received: 20 October 2010; in revised form: 12 November 2010 / Accepted: 18 November 2010 / Published: 1 December 2010 Abstract: The latest influenza A (H1N1) pandemic attracted worldwide attention and called for the urgent development of novel antiviral drugs. Here, seven tripeptides are designed and explored as neuraminidase (NA) inhibitors on the structural basis of known inhibitors. Their interactions with NA are studied and compared with each other, using flexible docking and molecular dynamics simulations. The various composed tripeptides have respective binding specificities and their interaction energies with NA decrease in the