Advanced graphitic carbon nitride based materials for biomedical applications: Theoretical and experimental aspects

Graphitic carbon nitride (g-C₃N₄) based materials have shown great potential for biomedical applications, including combination therapy, imaging, bioconjugation, and drug delivery due to their excellent biocompatibility, flexible surface modification, and tunable band-gap structure. These systems are widely employed for light driven water splitting and the generation of reactive oxygen species (ROS) for photodynamic therapy (PDT). Their utility has extended into photothermal therapy (PTT), sonodynamic therapy (SDT), targated drug delivery, bioimaging guided combination therapy, and bioconjugation with biomacromolecules. This review comprehensively explores recent advances in g-C₃N₄ based materials for biomedical applications, focusing on disease treatment, diagnostic imaging, bioconjugation strategies, and combination cancer therapies. We discuss theoretical insights into charge separation, ROS generation, and nanomaterial–biomolecule interactions provide a deeper understanding of the underlying mechanisms. Furthermore, we incorporate the concept of ROS mediated mechanisms in specific cancers, including liver, lung, and breast tumors. We also highlight density functional theory (DFT) and molecular dynamics (MD) simulations that elucidate the bioconjugation of biomacromolecules and drug delivery pathways, thereby guiding the rational design of future therapeutics. Overall, this review provides a critical framework for the development and clinical translation of g-C₃N₄ based nanoplatforms, aiming to enhance cancer diagnosis and treatment efficiency.