Pectin-Functionalized Graphene Quantum Dot–Doxorubicin Nanocomposite: Physicochemical Characterization and Molecular Insights

Despite their potential as drug nanocarriers, graphene quantum dots (GQDs) still face challenges related to stability and drug delivery performance, highlighting the need for improved functionalization and molecular-level understanding. In this study, a pectin-functionalized GQD–doxorubicin nanocomposite was synthesized and investigated through experimental characterization and molecular dynamics (MD) simulation. UV-Vis and FT-IR analyses confirmed successful doxorubicin loading and pectin incorporation within the nanocomposite. SEM analysis demonstrated noticeable morphological changes following pectin functionalization, further supporting successful nanocomposite formation. MD simulation revealed favorable adsorption of doxorubicin and pectin onto the GQD surface through hydrogen bonding and π–π interactions, supporting intermolecular association within the nanocomposite. In addition, molecular docking demonstrated interactions between doxorubicin and DNA residues. These findings provide physicochemical and molecular-level insights into the formation of the pectin-functionalized GQD–doxorubicin nanocomposite and the interactions among its components, supporting further investigation in the context of drug-delivery applications.