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摘要翻译：
流感病毒/甲型H1N1对许多国家的公共卫生造成危害。因此，由于H1N1病毒的高变异率，现有的流感药物无法应对H1N1感染。在这方面，新的方法来阻断病毒被设计出来。聚合酶PAC-PB1N酶负责H1N1病毒的复制。因此，新的抑制剂被开发出来，以阻止酶的功能。在本研究中，由于环肽在达到药物靶点方面的稳定性，我们选择了环肽来抑制PAC-PB1N。利用MOE2008.10软件中的LigX工具，建立了环肽与PAC-PB1N分子相互作用的计算方法。这些工具可以呈现交互中涉及的绑定。还可以看出抑制剂中的单个氨基酸与酶的相互作用。因此，选择CKTTC和CKKTC的肽序列作为先导化合物。因此，通过对分子相互作用的二维和三维建模，可以揭示环肽作为H1N1候选药物的可行性。
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英文标题：
《The Complexity of Molecular Interactions and Bindings between Cyclic
Peptide and Inhibit Polymerase A and B1 (PAC-PB1N) H1N1》
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作者：
Arli Aditya Parikesit, Harry Noviardi, Djati Kerami, Usman Sumo Friend
Tambunan
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最新提交年份：
2015
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分类信息：
一级分类：Quantitative Biology 数量生物学
二级分类：Other Quantitative Biology 其他定量生物学
分类描述：Work in quantitative biology that does not fit into the other q-bio classifications
不适合其他q-bio分类的定量生物学工作
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英文摘要：
The influenza/H1N1 virus has caused hazard in the public health of many countries. Hence, existing influenza drugs could not cope with H1N1 infection due to the high mutation rate of the virus. In this respect, new method to block the virus was devised. The polymerase PAC-PB1N enzyme is responsible for the replication of H1N1 virus. Thus, novel inhibitors were developed to ward off the functionality of the enzyme. In this research, cyclic peptides has been chosen to inhibit PAC-PB1N due to its proven stability in reaching the drug target. Thus, computational method for elucidating the molecular interaction between cyclic peptides and PAC-PB1N has been developed by using the LigX tools from MOE 2008.10 software. The tools could render the bindings that involved in the interactions. The interactions between individual amino acid in the inhibitor and enzyme could be seen as well. Thus, the peptide sequences of CKTTC and CKKTC were chosen as the lead compounds. In this end, the feasibility of cyclic peptides to act as drug candidate for H1N1 could be exposed by the 2d and 3d modeling of the molecular interactions.
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PDF链接：
https://arxiv.org/pdf/1609.01566
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