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目的:研究不同尺寸的圆柱形氧化锌纳米颗粒对蛋白质二氢脂酰胺脱氢酶(1BBL)及其突变体(N24D、D43N)构象的影响。方法:运用Gromacs软件模拟不同粒径的氧化锌纳米颗粒作用下，野生型蛋白质1BBL及其突变体(N24D、D43N)的动力学行为，并对各体系蛋白质的构象稳定性进行深入分析。结果:随着氧化锌纳米颗粒尺寸增大，复合体系中蛋白质1BBL及其突变体的结构稳定性呈下降趋势，具体表现为蛋白质内部氢键数量减少，回转半径增大，相应的二级结构发生改变；对比1BBL与其突变体N24D、D43N发现，蛋白质的结构稳定性随着蛋白质链带电氨基酸数目的增多而降低。结论:本研究为分析纳米颗粒影响下蛋白质的结构特性及其转化机制提供了理论支持，同时也为进一步拓展纳米颗粒在医学诊断、药物递送和基因治疗等领域的应用提供新的思路。
Abstract：Aims: This paper aims to investigate the effects of cylindrical ZnO nanoparticles with different sizes on the conformational changes of protein dihydrolipoamide dehydrogenase(1BBL) and its mutants. Methods: Gromacs software was used to simulate the dynamic behavior of the protein 1BBL and its mutants N24D or D43N with three different sizes of ZnO nanoparticles. The conformational stability of the proteins in each system was analyzed. Results: According to the simulation results, we concluded that the number of hydrogen bonds inside the protein decreased; and the radius of gyration, as well as the RMSD of the protein increased, indicating the weakening trend on structural stability of the protein systems with the influence of the size of nanoparticles. Comparison between 1BBL and its mutants revealed that the structural stability of the protein decreased significantly as the number of charged amino acids increased. Conclusions: This study not only gives theoretical support for the understanding of the structural properties and transformation mechanism of proteins with the influence of nanoparticles, but also provides a new idea on further application of nanoparticles in medical diagnosis, drug delivery and gene therapy.
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基本信息:
DOI：
中图分类号:TB383.1;TQ925
引用信息:
[1]潘雨露,姜舟婷.ZnO纳米颗粒作用下二氢脂酰胺脱氢酶及其突变体的稳定性研究[J].中国计量大学学报,2025,36(02):262-268.
基金信息:
国家自然科学基金项目(No.21873087)