影响因子：3.945
DOI码：10.1039/d2cp04080h
所属单位：China University of Mining and Technology
发表刊物：Physical Chemistry Chemical Physics (JCR 1区Top期刊)
摘要：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.
论文类型：期刊论文
卷号：25
期号：4
页面范围：3100-3109
是否译文：否
发表时间：2023-01-28
收录刊物：SCI
发布期刊链接：https://pubs.rsc.org/en/content/articlelanding/2023/CP/D2CP04080H