孔真真,赵立岭,唐艳,王吉华,曹赞霞.抗菌肽BLFcin6与不同磷脂膜之间相互作用的分子动力学模拟研究[J].生物化学与生物物理进展(待发表)
抗菌肽BLFcin6与不同磷脂膜之间相互作用的分子动力学模拟研究
Study on the Interaction between BLFcin6 and Different Phospholipid Membrane by Molecular Dynamics Simulation
投稿时间:2017-07-05  修订日期:2017-10-11
中文关键词:  BLFcin6抗菌小肽  不同成分磷脂膜  分子动力学模拟  肽膜相互作用
英文关键词:BLFcin6 antimicrobial peptide, Different compositions of the phospholipid membrane, Molecular dynamics simulation, Peptide-membranes interaction
基金项目:国家自然科学基金(31670727和61671107)和山东省自然科学基金(ZR2016CQ15和ZR2014AL014)资助项目
作者单位E-mail
孔真真 德州学院山东省生物物理省级重点实验室 1548489566@qq.com 
赵立岭 德州学院  
唐艳 德州学院  
王吉华 德州学院  
曹赞霞 德州学院 qiayilai@mail.ustc.edu.cn 
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中文摘要:
      抗菌肽具有广谱抗菌特性,有望成为抗生素较好的替代产品。研究抗菌肽的抗菌机制,可以为新型抗菌肽的设计提供指导。无论抗菌肽采用哪种抗菌机制,其首先要稳定地吸附到细胞膜之上。因此,本文利用分子动力学模拟方法比较了抗菌小肽BLFcin6与5种不同细胞膜之间的相互作用。对这5种细胞膜而言,小肽会很快结合在POPG膜和DPPC-CHOL膜的表面,倾向于进入DPPC膜的疏水内部,与POPC膜和POPC-CHOL膜的接触很少。考察相互作用能,小肽与POPG膜的相互作用最强,主要是小肽与细胞膜亲水头部存在静电相互作用;小肽与DPPC膜的疏水尾部的相互作用较强,但受胆固醇影响,小肽只结合在DPPC-CHOL膜表面。在结合过程中,小肽N端的Arg会先结合到细胞膜上,静电相互作用在小肽锚定细胞膜的过程中起关键作用。以上研究从原子水平上解释了为什么BLFcin6小肽具有抗菌作用,哪些残基起关键作用,也为进一步开展BLFcin6小肽及其衍生小肽的研究奠定基础。
英文摘要:
      Antimicrobial peptides have broad spectrum of antibacterial properties and are expected to become the better alternatives of antibiotics. Studies on the antibacterial mechanism can provide guidance for the design of new antibacterial peptides. No matter what kind of antibacterial mechanism, antibacterial peptides adsorb on the cell membrane firstly. In this manuscript, the molecular dynamic simulations were used to study the interaction between antimicrobial peptides BLFcin6 and five different membranes. For five kinds of cell membranes, the peptide combined with the surface of DPPC-CHOL membrane and POPG membrane rapidly; and tend to entered the hydrophobic interior of DPPC membrane. However, the peptide have little contact with POPC-CHOL membrane and POPC membrane. In terms of interaction energy, the peptide and POPG membrane have the strongest interaction, which mainly arise through the electrostatic interaction between the pepetide and the hydrophilic head of POPG membrane. For peptide and DPPC membrane, the interaction are mainly arise between the peptide and the hydrophobic tail of DPPC membrane. However, the peptide only combined with the surface of DPPC-CHOL membrane because of the effects of cholesterol. In the process of combination, the N-terminal Argnine residues contact with the cell membrane firstly, electrostatic interaction plays a key role in the process of peptide anchor in the cell membrane. The research explain why BLFcin6 peptide have antibacterial effect at the atomic level, which are the key residues, and also provide help for the further study of BLFcin6 peptide and its derivatives.
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