| Non-covalent functionalized single-walled carbon nanotubes (SWCNTs) with improved solubility and
biocompatibility can successfully transfer drugs, DNA, RNA, and proteins into the target cells. Theoretical
studies such as molecular docking and molecular dynamics simulations in fully atomistic scale were used
to investigate the hydrophobic and aromatic –-stacking interaction of designing four novel surfactant
peptides for non-covalent functionalization of SWCNTs. The results indicated that the designed peptides
have binding affinity towards SWCNT with constant interactions during MD simulation times, and it
can even be improved by increasing the number of tryptophan residues. The aromatic content of the
peptides plays a significant role in their adsorption in SWCNT wall. The data suggest that – stacking
interaction between the aromatic rings of tryptophan and electrons of SWCNTs is more important than
hydrophobic effects for dispersing carbon nanotubes; nevertheless SWCNTs are strongly hydrophobic in
front of smooth surfaces. The usage of aromatic content of peptides for forming SWCNT/peptide complex
was proved successfully, providing new insight into peptide design strategies for future nano-biomedical
applications. |