Jia Xiao, Yang Yanmei, Liu Yang, Niu Weihua, Li Yong-Qiang, Zhao Mingwen, Mu Yuguang, Li Weifeng
School of Physics, State Key Laboratory of Crystal Materials, Shandong University Jinan Shandong 250100 China
College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging in Universities of Shandong, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University Jinan 250014 China
Nanoscale Adv. 2020 Aug 26;2(10):4539-4546. doi: 10.1039/d0na00365d. eCollection 2020 Oct 13.
In recent years, nanomaterials have attracted considerable research attention for biological and medical related applications due to their well-recognized physical and chemical properties. However, the deep understanding of the binding process at the protein-nanomaterial interface is essential to solve the concern of nano-toxicity. Here, we study the interactions between the recently reported graphenic nano-sheets, BC and CN, and a prototypical protein (YAP65WW domain) atomistic molecular dynamics simulations. Our simulations reveal that elemental doping is an effective way to tune the binding characteristics of YAP65WW with two nanomaterials. While YAP65WW can be attracted by two nanomaterials, the BC sheet is less able to disrupt the protein structure than CN. From the energy point of view, this is because protein residues demonstrate a binding preference with the trend from electron rich nitrogen to electron deficient boron. Structural analyses of the bio-nano interface revealed the formation of an ordered water shell on the BC surface, which was compatible to the crystal pattern of BC. When a protein binds with BC, these interfacial water molecules protect the protein from being disrupted. We suggest that elemental doping is efficient to produce fruitful biological-effects of graphenic nanomaterials, which make it a prospective solution for the future design and fabrication of advanced nanomaterials with desired function.
近年来，纳米材料因其公认的物理和化学性质而在生物和医学相关应用方面引起了相当多的研究关注。然而，深入了解蛋白质 - 纳米材料界面的结合过程对于解决纳米毒性问题至关重要。在此，我们通过原子分子动力学模拟研究了最近报道的石墨烯纳米片BC和CN与典型蛋白质（YAP65WW结构域）之间的相互作用。我们的模拟表明，元素掺杂是调节YAP65WW与两种纳米材料结合特性的有效方法。虽然YAP65WW可被两种纳米材料吸引，但BC片对蛋白质结构的破坏能力比CN小。从能量角度来看，这是因为蛋白质残基表现出从富电子的氮到缺电子的硼的结合偏好趋势。生物 - 纳米界面的结构分析表明，BC表面形成了有序的水壳，这与BC的晶体结构相匹配。当蛋白质与BC结合时，这些界面水分子保护蛋白质不被破坏。我们认为元素掺杂对于产生石墨烯纳米材料丰富的生物学效应是有效的，这使其成为未来设计和制造具有所需功能的先进纳米材料的潜在解决方案。
