In silico insights into CD44 receptor binding of gold-modified ZnO nanocrystals for targeted breast Cancer treatment

The localized surface plasmon resonance (LSPR) at the metal (Au)-metal oxide (ZnO) interface forms the SPR-active Au@ZnO system, which operates in the visible to NIR regions, promoting the generation of energetic charge carriers and enhancing its biological activity. The increasing incidence of breast cancer highlights the urgent need for innovative targeted therapies for the in-silico model. In the present work, ZnO NCs and Au@ZnO HNMs were synthesized via a precipitation process. XRD analysis confirmed that both ZnO systems exhibits a hexagonal wurtzite structure. TEM analysis revealed that the hybrid system formed a ZnO nanocrystal edge interface with Au NPs, with an average particle size of 166 nm. The PL emission spectra of the Au@ZnO HNMs system were observed in the three regions: UV, Visible, and NIR region. Notably, deep-level emission at ⁓759 nm, 815 nm, 899 nm, and 924 nm, were attributed to the Au-ZnO matrix interface, enhancing the plasmon-exciton coupling for electron-hole recombination and leading to near-infrared emissions. Computational analysis (in silico) of hyaluronic acid, Zn6O6, and Au-Zn6O6 clusters binding to the CD44 binding interactions demonstrated strong interaction with the CD44 site in Triple-negative breast cancer (TNBC) cells. These findings open new avenues for CD44-targeted, nanomaterial-based strategies in precision breast cancer treatment.