金纳米颗粒和生物分子的相互作用
发布时间：2018-08-13 11:56
【摘要】：金纳米颗粒包括纳米晶体和纳米团簇,在许多生物医学领域它都展示出了巨大的潜力,比如其在药物输送,疾病诊断和治疗剂合成上的应用。为了提高金纳米颗粒悬浮稳定性,金纳米颗粒经常被各种各样的修饰物所保护,比如烷烃硫醇,DNA链和多肽。这些修饰物还可以提高金纳米颗粒的生物相容性和调节金纳米颗粒的表面性质。最近,多肽修饰的金纳米颗粒获得了人们越来越多的兴趣。这些多肽修饰的金纳米颗粒不仅拥有卓越的生物相容性,而且多肽能够赋予金纳米颗粒额外的功能。比如,特定多肽序列修饰的金纳米颗粒可以作为诊断用的分子探针与某些疾病相关的蛋白特异性结合,另外,多肽修饰物还能够帮助金纳米颗粒穿过细胞膜。本文中用分子动力学模拟的方法研究了被9条十三肽所修饰的Au25团簇的结构及其和硫氧还蛋白还原酶1型(Trx R1)的相互作用。首先,进行了200 ns的模拟来研究多肽修饰的金纳米团簇(Au NC)在溶液中的结构。通过计算Au NC的回转半径和均方根偏差,刻画了Au NC表面多肽的分布和结构的情况。然后,为了研究Au NC是否能够和Trx R1结合以及Au NC可能的结合方式,本文模拟了5条至少50 ns的独立的轨迹。本文选取了一条具有代表性的轨迹来进行研究,通过计算Au NC中金原子质心和Trx R1活性位点处Cys497、Sec498质心的距离以及Trx R1和Au NC的接触原子数,来分析Au NC和Trx R1结合的稳定性和特异性。除此之外,文中还使用分子对接的方法研究了Au NC和Trx R1结合的情况。
[Abstract]:Gold nanoparticles, including nanocrystals and clusters, have shown great potential in many biomedical fields, such as drug delivery, disease diagnosis and synthesis of therapeutic agents. In order to improve the suspension stability of gold nanoparticles, gold nanoparticles are often protected by various modifiers, such as alkyl mercaptan DNA chains and polypeptides. These modifiers can also improve the biocompatibility of gold nanoparticles and regulate the surface properties of gold nanoparticles. Recently, polypeptide modified gold nanoparticles have gained more and more interest. These polypeptide modified gold nanoparticles not only possess excellent biocompatibility, but also can endow gold nanoparticles with additional functions. For example, gold nanoparticles modified by specific polypeptide sequences can be used as molecular probes for diagnosis to bind specifically to some disease-related proteins. In addition, polypeptide modifiers can also help gold nanoparticles cross cell membranes. The structure of Au25 clusters modified by 9 tridecopeptide and their interaction with thioredoxin reductase type 1 (Trx R1) were studied by molecular dynamics simulation. First, the structure of polypeptide modified gold nanoclusters (Au NC) in solution was studied by simulation of 200ns. The distribution and structure of polypeptides on au NC surface are described by calculating the radius of rotation and the deviation of root mean square of au NC. Then, in order to study whether au NC can bind with Trx R1 and the possible binding modes of au NC, we simulate five independent trajectories of at least 50 ns. In this paper, a representative track is selected to study the distance between the center of mass of gold atom and the center of mass of Trx R1 active site in au NC and the number of contact atoms between Trx R1 and au NC. To analyze the stability and specificity of au NC and Trx R 1 binding. In addition, the binding of au NC to Trx R 1 was studied by molecular docking method.
【学位授予单位】：燕山大学
【学位级别】：硕士
【学位授予年份】：2015
【分类号】：TB383.1;O614.123
本文编号：2180915
[Abstract]:Gold nanoparticles, including nanocrystals and clusters, have shown great potential in many biomedical fields, such as drug delivery, disease diagnosis and synthesis of therapeutic agents. In order to improve the suspension stability of gold nanoparticles, gold nanoparticles are often protected by various modifiers, such as alkyl mercaptan DNA chains and polypeptides. These modifiers can also improve the biocompatibility of gold nanoparticles and regulate the surface properties of gold nanoparticles. Recently, polypeptide modified gold nanoparticles have gained more and more interest. These polypeptide modified gold nanoparticles not only possess excellent biocompatibility, but also can endow gold nanoparticles with additional functions. For example, gold nanoparticles modified by specific polypeptide sequences can be used as molecular probes for diagnosis to bind specifically to some disease-related proteins. In addition, polypeptide modifiers can also help gold nanoparticles cross cell membranes. The structure of Au25 clusters modified by 9 tridecopeptide and their interaction with thioredoxin reductase type 1 (Trx R1) were studied by molecular dynamics simulation. First, the structure of polypeptide modified gold nanoclusters (Au NC) in solution was studied by simulation of 200ns. The distribution and structure of polypeptides on au NC surface are described by calculating the radius of rotation and the deviation of root mean square of au NC. Then, in order to study whether au NC can bind with Trx R1 and the possible binding modes of au NC, we simulate five independent trajectories of at least 50 ns. In this paper, a representative track is selected to study the distance between the center of mass of gold atom and the center of mass of Trx R1 active site in au NC and the number of contact atoms between Trx R1 and au NC. To analyze the stability and specificity of au NC and Trx R 1 binding. In addition, the binding of au NC to Trx R 1 was studied by molecular docking method.
【学位授予单位】：燕山大学
【学位级别】：硕士
【学位授予年份】：2015
【分类号】：TB383.1;O614.123
【参考文献】
相关期刊论文 前1条
1 Yong Kong;;Coarse grained molecular dynamics and theoretical studies of carbon nanotubes entering cell membrane[J];Acta Mechanica Sinica;2008年02期
，本文编号：2180915
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