Mechanistic insights into carbon dot-aceclofenac interactions: An experimental and theoretical approach.

In this study, carbon dots (CDs) were synthesized from Tribulus terrestris leaves (TTLF) through a greener, chemical-free method, underscoring environmental sustainability and their biocompatibility. Aceclofenac (ACE), a widely used nonsteroidal anti-inflammatory drug (NSAID), was selected to investigate its interaction with CDs and to explore the potential of CDs as nanocarriers for drug delivery. The AC complex interaction was examined using a multi-level computational framework complemented by FT-IR and UV-Vis experimental data. These analyses provide detailed mechanistic insights into non-covalent interactions, electronic perturbations, hydrogen bonding, charge transfer, and stabilization mechanisms in the AC complex. These findings offer a foundational mechanistic and analytical understanding that can guide future studies on ACE delivery and formulation optimization, highlighting the potential of green CDs as sustainable nanocarriers for therapeutic agents.