Publication Date: 2026
Applied Surface Science (01694332)728
Skin and soft tissue infections (SSTIs) are a growing global challenge due to compromised immunity and multidrug-resistant pathogens. Mupirocin (MUP) is a widely used topical antibiotic effective against many SSTI-causing bacteria. Enhancing MUP's therapeutic efficacy requires innovative strategies, including synergistic combinations and efficient delivery systems. Two-dimensional (2D) transition metal carbides, MXenes, particularly Ti3C2Tx (T: O or F), have notable antibacterial properties by disrupting bacterial membranes. Here, we report the first molecular dynamics (MD) simulation study of MUP adsorption and interaction on Ti3C2Tx surfaces. Four systems, including MUP/H2O, Ti3C2/MUP/H2O, Ti3C2O2/MUP/H2O, and Ti3C2F2/MUP/H2O, were investigated to understand the effect of surface terminations on MUP–MXene interactions. While MUP aggregates in aqueous solution, it preferentially adsorbs and distributes on Ti3C2O2 and Ti3C2F2 due to favorable surface–drug interactions. Stronger interactions on Ti3C2O2 reduce MUP mobility, whereas weaker interactions on Ti3C2F2 enable broader distribution, potentially supporting controlled release. The highly hydrophilic Ti3C2 forms a stable hydration layer, preventing MUP adsorption. These results provide key insights into antibiotic–MXene interfacial behavior and identify Ti3C2F2 and Ti3C2F2 as promising nanocarriers for enhancing MUP delivery and antibacterial efficacy. Our findings bridge molecular mechanisms with potential biomedical applications, paving the way for rational MXene-based drug delivery system design. © 2026 Elsevier B.V.
