<p>In recent years, researchers have become interested in the possible application of peptide nanofibers in regenerative medicine. Biomaterials capable of producing nanofibers include peptide amphiphiles (PAs). Because of their high bioactivity, capacity for self-assembly, and biocompatibility, PAs have the potential to create novel therapeutic opportunities in a number of regenerative medicine domains. Many studies have been conducted recently on the design and application of PAs; however, there is no comprehensive overview of the scientific literature. Consequently, this work offers a comprehensive and unique review of the advantages and applications of PAs in regenerative medicine, along with novel approaches for designing this class of biomaterials. Additionally, this study might represent a major breakthrough in our knowledge of PAs, their characteristics, structural design tools like molecular dynamic simulation (MD), and applications in regenerative medicine.</p> Graphical abstract <p></p>