金納米顆粒和生物分子的相互作用
發(fā)布時間：2018-08-13 11:56
【摘要】：金納米顆粒包括納米晶體和納米團簇,在許多生物醫(yī)學領(lǐng)域它都展示出了巨大的潛力,比如其在藥物輸送,疾病診斷和治療劑合成上的應用。為了提高金納米顆粒懸浮穩(wěn)定性,金納米顆粒經(jīng)常被各種各樣的修飾物所保護,比如烷烴硫醇,DNA鏈和多肽。這些修飾物還可以提高金納米顆粒的生物相容性和調(diào)節(jié)金納米顆粒的表面性質(zhì)。最近,多肽修飾的金納米顆粒獲得了人們越來越多的興趣。這些多肽修飾的金納米顆粒不僅擁有卓越的生物相容性,而且多肽能夠賦予金納米顆粒額外的功能。比如,特定多肽序列修飾的金納米顆�？梢宰鳛樵\斷用的分子探針與某些疾病相關(guān)的蛋白特異性結(jié)合,另外,多肽修飾物還能夠幫助金納米顆粒穿過細胞膜。本文中用分子動力學模擬的方法研究了被9條十三肽所修飾的Au25團簇的結(jié)構(gòu)及其和硫氧還蛋白還原酶1型(Trx R1)的相互作用。首先,進行了200 ns的模擬來研究多肽修飾的金納米團簇(Au NC)在溶液中的結(jié)構(gòu)。通過計算Au NC的回轉(zhuǎn)半徑和均方根偏差,刻畫了Au NC表面多肽的分布和結(jié)構(gòu)的情況。然后,為了研究Au NC是否能夠和Trx R1結(jié)合以及Au NC可能的結(jié)合方式,本文模擬了5條至少50 ns的獨立的軌跡。本文選取了一條具有代表性的軌跡來進行研究,通過計算Au NC中金原子質(zhì)心和Trx R1活性位點處Cys497、Sec498質(zhì)心的距離以及Trx R1和Au NC的接觸原子數(shù),來分析Au NC和Trx R1結(jié)合的穩(wěn)定性和特異性。除此之外,文中還使用分子對接的方法研究了Au NC和Trx R1結(jié)合的情況。
[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.
【學位授予單位】：燕山大學
【學位級別】：碩士
【學位授予年份】：2015
【分類號】：TB383.1;O614.123
本文編號：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.
【學位授予單位】：燕山大學
【學位級別】：碩士
【學位授予年份】：2015
【分類號】：TB383.1;O614.123
【參考文獻】
相關(guān)期刊論文 前1條
1 Yong Kong;;Coarse grained molecular dynamics and theoretical studies of carbon nanotubes entering cell membrane[J];Acta Mechanica Sinica;2008年02期
，本文編號：2180915
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