Exploring the interactions between flawed materials and YAP65 to reveal the role of vacancy defects in MoS₂ sheet nanotoxicity

The surface characteristics of nanomaterials primarily determine their combination with biomolecules, and the inescapable defects on the surface of nanomaterials could alter materials structure and properties. In this work, according to the structure and composition of the material, we designed three representative MoS₂ nanosheets with different vacancy defects. Then the interactions between the three materials and protein YAP65 WW-domain were investigated using molecular dynamics simulations_. The results indicated that the third β-strand of YAP65 was lost in the binding to MoS₂, which is due to the favorable van der Waals interaction between YAP65 and MoS₂. Compared with ideal MoS₂ sheet, the two defective MoS₂ sheet (D_9p-MoS₂, D_12n-MoS₂) significantly accelerated the destruction of the third β-strand of YAP65. This should be because defect makes the surface of MoS₂ activated and charged. On the surface of MoS₂ with the vacancy defects of diverse size, YAP65 displayed similar structural damage, indicating that the size of defects has little effect on MoS₂ toxicity. These findings elucidate the effect of defects on the nanotoxicity of MoS₂.