Molecular interactions driving the complexation of rose bengal by triazine-carbosilane dendrons

Amphiphilic dendrons or Janus dendrimers self-assembling into nanoscale vesicles offer promising avenues for drug delivery. Triazine-carbosilane dendrons have shown great potential for the intracellular delivery of rose bengal, additionally enhancing its phototoxic activity through non-covalent interactions. Thus, understanding the complexation dynamics between dendrons and photosensitizers is crucial for the development of efficient drug carriers. To address this issue, we employed computational modelling and experimental approaches to investigate the formation of stable complexes between triazine-carbosi- lane dendrons and rose bengal. Molecular dynamics simulations revealed rapid and stable complex for- mation, primarily driven by electrostatic interactions, particularly under acidic conditions. Conformational dynamics of dendrons significantly influenced complex stability and configurational entropy. Experimental validation confirmed dendron-rose bengal complexation, with pH influencing stoichiometry and thermo- dynamics of complexes. Overall, our study underscores the critical role of electrostatic interactions in mediating dendron-drug complexation and highlights the importance of pH in modulating complex for- mation dynamics.