Sun Xiaotian, Feng Zhiwei, Zhang Liling, Hou Tingjun, Li Youyong
Institute of Functional Nano & Soft Materials (FUNSOM) and Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou, China.
PLoS One. 2014 Sep 22;9(9):e107696. doi: 10.1371/journal.pone.0107696. eCollection 2014.
Nanoscale particles have become promising materials in many fields, such as cancer therapeutics, diagnosis, imaging, drug delivery, catalysis, as well as biosensors. In order to stimulate and facilitate these applications, there is an urgent need for the understanding of the interaction mode between the nano-particles and proteins. In this study, we investigate the orientation and adsorption between several enzymes (cytochrome c, RNase A, lysozyme) and 4 nm/11 nm silica nanoparticles (SNPs) by using molecular dynamics (MD) simulation. Our results show that three enzymes are adsorbed onto the surfaces of both 4 nm and 11 nm SNPs during our MD simulations and the small SNPs induce greater structural stabilization. The active site of cytochrome c is far away from the surface of 4 nm SNPs, while it is adsorbed onto the surface of 11 nm SNPs. We also explore the influences of different groups (-OH, -COOH, -NH2 and CH3) coated onto silica nanoparticles, which show significantly different impacts. Our molecular dynamics results indicate the selective interaction between silicon nanoparticles and enzymes, which is consistent with experimental results. Our study provides useful guides for designing/modifying nanomaterials to interact with proteins for their bio-applications.
纳米级颗粒已成为许多领域中具有前景的材料，如癌症治疗、诊断、成像、药物递送、催化以及生物传感器等。为了推动和促进这些应用，迫切需要了解纳米颗粒与蛋白质之间的相互作用模式。在本研究中，我们通过分子动力学（MD）模拟研究了几种酶（细胞色素c、核糖核酸酶A、溶菌酶）与4纳米/11纳米二氧化硅纳米颗粒（SNPs）之间的取向和吸附情况。我们的结果表明，在MD模拟过程中，三种酶均吸附在4纳米和11纳米SNPs的表面，且较小的SNPs能诱导更大程度的结构稳定。细胞色素c的活性位点远离4纳米SNPs的表面，而它吸附在11纳米SNPs的表面。我们还探究了包覆在二氧化硅纳米颗粒上的不同基团（-OH、-COOH、-NH2和CH3）的影响，结果显示出显著不同的作用。我们的分子动力学结果表明了硅纳米颗粒与酶之间的选择性相互作用，这与实验结果一致。我们的研究为设计/改性纳米材料以与蛋白质相互作用用于生物应用提供了有用的指导。
