Molecular insights into functionalized carbon nanotubes for the adsorption of therapeutic peptides

Peptides are considered effective therapeutic agents in medicine, but it is crucial to understand how to use and apply them properly. Carbon nanotubes (CNT), due to their exceptional properties, can serve as effective carriers for peptides. The current research examines the adsorption behavior of peptides EGAGAGAE (EGA), GGGGGGGG (GGG), RGAGAGAR (RGA), and TSHMSNT (TSH) on the surface of pristine and functionalized carbon nanotubes using molecular dynamics (MD) simulation. The calculation results show that all four peptides can be well adsorbed on the CNT surface. With the functionalization of CNT, the amount of interactions between peptides and the substrate increases, and peptides show considerable interaction with the functional group. Evaluation of the calculated adsorption energies, ranging from −103 to −264 kJ/mol, suggests that Lennard-Jones interactions play a significant role in the adsorption process. In addition, the assessment of various parameters showed that RGA and TSH peptides adsorb on the CNT surface better than the other two peptides.