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Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation

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journal contribution
submitted on 2023-12-26, 08:37 and posted on 2024-01-11, 09:32 authored by Maryam Zarghami Dehaghani, Farrokh Yousefi, Farzad Seidi, S Mohammad Sajadi, Navid Rabiee, Sajjad Habibzadeh, Amin Esmaeili, Amin Hamed Mashhadzadeh, Christos Spitas, Ebrahim Mostafavi, Mohammad Reza Saeb


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.


Herein, the dynamics of encapsulation of the antimicrobial peptide HA-FD-13 (accession code 2L24) into CNTs and hydroxylated CNTs (HCNTs) is discussed.


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.


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
See article on publisher's website:

Additional institutions affiliated with: School of Engineering Technology and Industrial Trades - CNAQ (-2022)



  • English


Dove Medical Press

Publication 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)