Molecular insights into MXene destructing the cell membrane as a “nano thermal blade”

Abstract

As a novel two-dimensional material, the most popular MXene (Ti₃C₂T_x) has presented promising therapeutic effects in cancer and bacterial infections under near infrared light illumination. However, there is still a lack of molecular level insight on the destruction of the cell membrane by MXene. In this work, a series of molecular dynamics simulations were conducted to capture the nanosheet destruction processes. The results showed that the penetration of the MXene nanosheet into the cell membrane is a non-spontaneous process, which required an enormous external force compared to other nanomaterials. Besides, the plasma membrane was disrupted during the penetration process. After the demonstration of disturbing the lipid membrane by higher temperature, we also found that there exists a significantly high effective thermal conduction pathway at the Ti₃C₂–POPC lipid interface mediated by van der Waals interactions and hydrogen bonds. The findings provide an understanding of the MXene-related cancer therapy and antibacterial activity, and offer guidance for the broader applications of MXene in the field of biomedicine.