Translocation of Ti2CO2 MXene monolayer through the cell membranes

Abstract

Nanoparticle-based therapies represent a cutting-edge direction in medical research. Ti₂CO₂ MXene is a novel two-dimensional transition metal carbide with a high surface area and reactivity, making it suitable for biomedical applications due to its biocompatibility. In biomedicine, Ti₂CO₂ MXene is particularly used in photothermal therapy, where its ability to absorb light and convert it into heat can be utilized to target and destroy cancer cells. The study of how temperature influences the interaction between nanoparticles and cell membranes is a critical aspect of this field. Our study conducts a thorough coarse-grained molecular dynamics analysis of a Ti₂CO₂ MXene nanosheet interacting with a phosphatidylcholine (POPC) membrane under various thermal conditions and nanosheet orientations. We show that the hydrophilic nature of the nanosheet presents a substantial barrier to membrane penetration and an increase in temperature significantly enhances the permeability of the membrane, thereby facilitating the migration of the MXene nanoparticles across it. The peak force required to translocate the nanosheet through the membrane decreases e.g., from 2150 pN at 300 kelvin to 1450 pN at 370 kelvin indicating significant reduction in resistance at higher temperatures. The study also highlights the critical role of the nanosheets' spatial orientation in cellular uptake. Our research underscores the importance of the application of MXenes for nanomedical and photothermal therapy purposes.

Fig. 1. Schematic view of initial state of (a) CF1, (b) CF2 and (c) CF3 configurations.

Fig. 2. Pulling forces versus the simulation time at different values of temperature (i.e., 300, 320, 340, 360 and 370 K) for (a) CF1, (b) CF2 and (c) CF3 configurations.

Fig. 3. (a) Maximum pulling force at different values of temperature for CF1, CF2 and CF3 configurations. (b) Average Root Mean Square Deviation of CF1, CF2 and CF3 configurations at different values of temperature.

Fig. 4. Pulling force versus the simulation time at temperature of 340 K for two different sizes of nanosheet (i.e., n1 and n2) for CF1 configuration.

Fig. 5. Lennard-Jones potential between the nanosheet and membrane versus the simulation time at different values of temperature for (a) CF1, (b) CF2 and (c) CF3 configurations.

Fig. 6. Lennard-Jones potential between the nanosheet and water molecules versus the simulation time at different values of temperature for (a) CF1, (b) CF2 and (c) CF3 configurations.

Fig. 7. Electrostatic interaction potential between the nanosheet and membrane versus the simulation time at different values of temperature for (a) CF1, (b) CF2 and (c) CF3 configurations.

Fig. 8. Average thickness of membrane versus the simulation time at different values of temperature for (a) CF1, (b) CF2 and (c) CF3 configurations.