title: Molecular dynamics simulation of non-covalent single-walled carbon nanotube functionalization with surfactant peptides.
abstract: 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 π-π-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 π-π stacking interaction between the aromatic rings of tryptophan and π 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.
authors.affiliation: Department of Biophysics, Research Institute for Fundamental Sciences, University of Tabriz, Tabriz, Iran; The School of Advanced Biomedical Sciences (SABS), Tabriz University of Medical Sciences, Tabriz, Iran. Electronic address: barzegar@tabrizu.ac.ir.
authors.forename: Abolfazl
authors.initials: A
authors.lastname: Barzegar
authors.affiliation: Department of Biophysics, Research Institute for Fundamental Sciences, University of Tabriz, Tabriz, Iran.
authors.forename: Alireza
authors.initials: A
authors.lastname: Mansouri
authors.affiliation: Department of chemistry, University of Tabriz, Tabriz, Iran.
authors.forename: Jafar
authors.initials: J
authors.lastname: Azamat
mesh_terms: D000327:Adsorption; D000595:Amino Acid Sequence; D057927:Hydrophobic and Hydrophilic Interactions; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D010455:Peptides / Q000737:chemistry*; D013501:Surface-Active Agents / Q000737:chemistry*
chemical_list: D037742:Nanotubes, Carbon; D010455:Peptides; D013501:Surface-Active Agents
keywords: Aromaticity; Carbon nanotube; Hydrophobic; MD simulations; Peptides