Zhang Wei, Gou Yuanyuan, Cheng Li, Dong Kaiwei, Sheng Yijie, Ye Chao, Yang Xianqing, Mu Yuguang
School of Materials and Physics, China University of Mining and Technology, Xuzhou, 221116, China.
School of Biological Sciences, Nanyang Technological University, 60 Nanyang Drive, 637551, Singapore.
Phys Chem Chem Phys. 2023 Jan 27;25(4):3100-3109. doi: 10.1039/d2cp04080h.
Phosphorene, a novel member of the two-dimensional nanomaterial family, has demonstrated great potential in biomedical applications, such as photothermal therapy, drug delivery and antibacterial. However, phosphorene is unstable and easily oxidized in an aerobic environment. In this paper, using larger-scale molecular dynamics simulations, we investigated the disruption of phosphorene oxide (PO) to the structure of a model protein, villin headpiece subdomain (HP35). It shows that the disruption of PO nanosheets to the protein structure is enhanced with increasing oxidation concentration of PO, while PO's oxidation mode has very little effect on the PO-HP35 interaction. PO with a low oxidation concentration has certain biocompatibility to HP35. Oxygen atoms filling into the groove region in the puckered surface of phosphorene enhance the dispersion interaction between phosphorene and HP35, which enhances the disruption of phosphorene to the structure of HP35. Compared with the dispersion interaction, the electrostatic interaction between PO and the protein has a negligible effect on the structural damage of HP35. These findings might shed light on the biological toxicity of PO nanosheets and would be helpful for future potential biomedical applications of PO nanosheets, such as nanodrugs and antibacterial agents.
黑磷烯是二维纳米材料家族的一个新成员，已在生物医学应用中展现出巨大潜力，如光热疗法、药物递送和抗菌等。然而，黑磷烯在有氧环境中不稳定且易被氧化。在本文中，我们使用大规模分子动力学模拟，研究了氧化磷烯（PO）对模型蛋白——绒毛蛋白头部结构域（HP35）结构的破坏作用。结果表明，PO纳米片对蛋白质结构的破坏作用随PO氧化浓度的增加而增强，而PO的氧化模式对PO-HP35相互作用的影响很小。低氧化浓度的PO对HP35具有一定的生物相容性。填充到黑磷烯褶皱表面沟槽区域的氧原子增强了黑磷烯与HP35之间的色散相互作用，从而增强了黑磷烯对HP35结构的破坏作用。与色散相互作用相比，PO与蛋白质之间的静电相互作用对HP35的结构损伤影响可忽略不计。这些发现可能有助于揭示PO纳米片的生物毒性，并有助于PO纳米片未来在潜在生物医学应用中的发展，如纳米药物和抗菌剂等。
