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细胞色素c与单壁碳纳米管相互作用的分子动力学模拟研究

发表时间:2017-04-14  浏览量:1208  下载量:199
全部作者: 刘海俐,谭朋利,李镕琛,张理玲,李有勇
作者单位: 苏州大学功能纳米与软物质研究院;盐城工学院材料科学与工程学院
摘 要: 采用分子动力学(molecular dynamics,MD)模拟研究pH值对细胞色素c,以及不同pH值条件下单壁碳纳米管对细胞色素c结构的影响。研究发现,酸性条件对细胞色素c的结构影响较大,而在碱性条件下细胞色素c的结构相对比较稳定。碱性条件下细胞色素c的空腔较大,利于形成电子转移通道,并且利于血红素与碳纳米管的接触,从而改变其氧化还原活性。单壁碳纳米管的加入明显改变了细胞色素c的结构,增加了空腔内残基之间的距离,导致细胞色素c结构的不稳定。二级结构中,α螺旋含量变少,并且在酸性条件下细胞色素c还失去了310螺旋的结构,这种构象的改变使血红素辅基暴露在溶剂中,改变了细胞色素c的氧化还原活性。此外,血红素辅基的暴露还意味着单壁碳纳米管在酸性条件下具有潜在的生物毒性。该研究为单壁碳纳米管在线粒体疾病上的应用提供了有用的参考。
关 键 词: 结构化学;结构变化;分子动力学;细胞色素c;单壁碳纳米管
Title: Molecular dynamics simulations of cytochrome c and single-walled carbon nanotube interactions
Author: LIU Haili, TAN Pengli, LI Rongchen, ZHANG Liling, LI Youyong
Organization: Institute of Functional Nano & Soft Materials, Soochow University, Suzhou; School of Materials Science and Engineering, Yancheng Institute of Technology
Abstract: In this study, we used molecular dynamics (MD) to investigate the effect of pH value on the structure of cytochrome c and the effect of single-walled carbon nanotube on the structure of cytochrome c under different pH values. We found that the structure of cytochrome c was greatly influenced by acidic condition, and it was more stable in alkaline condition. In alkaline condition, the cavity of cytochrome c is larger, which benefits the formation of electron transfer channel and the contact of heme group and carbon nanotube. Thereby, its redox activity is changed. Adding of single-walled carbon nanotube significantly changed the structure of cytochrome c, which increased the distance between cavity residues and resulted in the instability of the structure of cytochrome c. In the secondary structure, the content of α helix decreased and the 310 helix lost under acidic condition, this conformational change would cause the heme group exposed in the solvent and change the redox activity of cytochrome c. In addition, heme group exposing in the solvent means that single-walled carbon nanotube has potential biological toxicity in acidic condition. This research provided useful reference to the application for single-walled carbon nanotube on mitochondrial disease.
Key words: polymeric chemistry; structure change; molecular dynamics; cytochrome c; single-walled carbon nanotube
发表期数: 2017年4月第7期
引用格式: 刘海俐,谭朋利,李镕琛,等. 细胞色素c与单壁碳纳米管相互作用的分子动力学模拟研究[J]. 中国科技论文在线精品论文,2017,10(7):785-793.
 
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