标题： 环肽与抑制聚合酶A和B1（PAC-PB1N）H1N1分子相互作用和结合的复杂性 显示英文标题

标题： The Complexity of Molecular Interactions and Bindings between Cyclic Peptide and Inhibit Polymerase A and B1 (PAC-PB1N) H1N1

摘要： 甲型流感/H1N1病毒已在许多国家的公共卫生领域造成危害。因此，由于该病毒的高突变率，现有的流感药物无法应对H1N1感染。在此背景下，开发了一种新的阻断病毒的方法。聚合酶PAC-PB1N酶负责H1N1病毒的复制。因此，开发了新型抑制剂以阻止该酶的功能。在这项研究中，由于环状肽已被证明能够稳定到达药物靶标，因此选择环状肽来抑制PAC-PB1N。通过使用MOE 2008.10软件中的LigX工具，开发了计算方法来阐明环状肽与PAC-PB1N之间的分子相互作用。这些工具可以展示涉及相互作用的结合情况。还可以看到抑制剂中单个氨基酸与酶之间的相互作用。因此，选择了环状肽序列CKTTC和CKKTC作为先导化合物。最终，通过2D和3D建模，可以揭示环状肽作为H1N1药物候选物的可行性。 显示英文摘要

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.