Nanocellulose-based drug delivery systems: experimental findings and computational insights with emphasis on...

Cellulose nanofibers (CNFs) are emerging as promising candidate materials for drug delivery systems due to their biocompatibility, large surface area, and structural versatility. Their capacity to encapsulate a variety of therapeutic compounds enables controlled and targeted release, although performance depends on formulation and surface characteristics. This structured narrative review article focuses on recent experimental and computational research on CNFs as drug carriers and their roles in small molecule loading, sustained release, and targeting strategies. In addition to CNF-based systems, selected studies on other nanocellulose-based materials and cellulose-based hybrids are also included where they provide mechanistic or comparative insight relevant to CNF drug delivery behavior. Experimental research has demonstrated that CNFs can enhance drug stability and release performance under specific conditions. Computational studies, including molecular docking and molecular dynamics simulations, have provided molecular-level insight into drug-cellulose interactions and nanofiber behavior. Spanning these approaches, this review highlights the complementary role of computational and experimental findings in understanding delivery mechanisms and guiding material design. Also, it discusses current limitations, including variability in CNF preparation, incomplete understanding of biological interactions, limited long-term in vitro and in vivo validation, and the constraints of existing computational models. Finally, emerging opportunities in smart functionalization, multifunctional hybrid systems, and integrated experimental-computational workflows are highlighted as promising directions for the future development of CNF-based therapeutic platforms.