Mahmoodi Yasaman, Mehrnejad Faramarz, Khalifeh Khosrow
Computational Nanobiotechnology Lab, Department of Life Sciences Engineering, Faculty of New Sciences and Technologies, University of Tehran, P.O. Box: 14395-1561, Tehran, Iran.
Department of Biology, Faculty of Sciences, University of Zanjan, P.O. Box 45195-313, Zanjan, Iran.
Eur Biophys J. 2018 Jan;47(1):49-57. doi: 10.1007/s00249-017-1228-4. Epub 2017 Jun 15.
Interactions of carbon nanotubes (CNTs) and blood proteins are of interest for nanotoxicology and nanomedicine. It is believed that the interactions of blood proteins and glycoproteins with CNTs may have important biological effects. In spite of many experimental studies of single-walled carbon nanotubes (SWCNT) and glycoproteins with different methods, little is known about the atomistic details of their association process or of structural alterations occurring in adsorbed glycoproteins. In this study, we have applied molecular dynamics simulation to investigate the interaction of follicle stimulating hormone (hFSH) with SWCNT. The aim of this work is to investigate possible mechanisms of nanotoxicity at a molecular level. We present details of the molecular dynamics, structure, and free energy of binding of hFSH on the surface of SWCNT. We find that hFSH in aqueous solution strongly adsorbs onto SWCNT via their concave surface as evidenced by high binding free energies for residues in both protein subunits. It was found that hydrophobic, π-cation, and π-π stacking interactions are the main driving forces for the adsorption of the protein at the nanotube surface.
碳纳米管（CNTs）与血液蛋白的相互作用在纳米毒理学和纳米医学领域备受关注。人们认为血液蛋白和糖蛋白与碳纳米管的相互作用可能具有重要的生物学效应。尽管已经采用不同方法对单壁碳纳米管（SWCNT）和糖蛋白进行了许多实验研究，但对于它们结合过程的原子细节或吸附糖蛋白中发生的结构变化却知之甚少。在本研究中，我们应用分子动力学模拟来研究促卵泡激素（hFSH）与单壁碳纳米管的相互作用。这项工作的目的是在分子水平上研究纳米毒性的可能机制。我们展示了hFSH在单壁碳纳米管表面的分子动力学、结构和结合自由能的细节。我们发现，水溶液中的hFSH通过其凹面强烈吸附在单壁碳纳米管上，这一点由两个蛋白质亚基中残基的高结合自由能所证明。研究发现，疏水相互作用、π-阳离子相互作用和π-π堆积相互作用是蛋白质在纳米管表面吸附的主要驱动力。
