Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation
Introduction
Carbon nanotubes (CNTs) have been widely employed as biomolecule carriers, but there is a need for further functionalization to broaden their therapeutic application in aqueous environments. A few reports have unraveled biomolecule–CNT interactions as a measure of response of the nanocarrier to drug-encapsulation dynamics.
Methods
Herein, the dynamics of encapsulation of the antimicrobial peptide HA-FD-13 (accession code 2L24) into CNTs and hydroxylated CNTs (HCNTs) is discussed.
Results
The van der Waals (vdW) interaction energy of CNT–peptide and HCNT–peptide complexes decreased, reaching − 110.6 and − 176.8 kcal.Mol− 1, respectively, once encapsulation of the peptide inside the CNTs had been completed within 15 ns. The free energy of the two systems decreased to − 43.91 and − 69.2 kcal.Mol− 1 in the same order.
Discussion
The peptide was encased in the HCNTs comparatively more rapidly, due to the presence of both electrostatic and vdW interactions between the peptide and HCNTs. However, the peptide remained encapsulated throughout the vdW interaction in both systems. The negative values of the free energy of the two systems showed that the encapsulation process had occurred spontaneously. Of note, the lower free energy in the HCNT system suggested more stable peptide encapsulation.
Other Information
Published in: International Journal of Nanomedicine
License: https://creativecommons.org/licenses/by-nc/4.0/
See article on publisher's website: https://dx.doi.org/10.2147/ijn.s335380
Additional institutions affiliated with: School of Engineering Technology and Industrial Trades - CNAQ (-2022)
History
Language
- English
Publisher
Dove Medical PressPublication Year
- 2022
License statement
This Item is licensed under the Creative Commons Attribution-NonCommercial 4.0 International License.Institution affiliated with
- University of Doha for Science and Technology
- College of Engineering and Technology - UDST
- College of the North Atlantic Qatar (-2022)