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

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

doi:10.2147/IJN.S335380

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

Int J Nanomedicine. 2022 Jan 10:17:125-136. doi: 10.2147/IJN.S335380. eCollection 2022.

Authors

Affiliations

¹ Jiangsu Co-Innovation Center of Efficient Processing and Utilization of Forest Resources and Joint International Research Lab of Lignocellulosic Functional Materials, Nanjing Forestry University, Nanjing, 210037, People's Republic of China.
² Department of Physics, University of Zanjan, Zanjan, 45195-313, Iran.
³ Department of Nutrition, Cihan University-Erbil, Erbil, Iraq.
⁴ Department of Phytochemistry, SRC, Soran University, Soran, Iraq.
⁵ Department of Physics, Sharif University of Technology, Tehran, Iran.
⁶ Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, 1591639675, Iran.
⁷ Department of Chemical Engineering, School of Engineering Technology and Industrial Trades, College of the North Atlantic - Qatar, Doha, Qatar.
⁸ Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, 010000, Kazakhstan.
⁹ Stanford Cardiovascular Institute, Stanford University School of Medicine, Stanford, CA 94305, USA.
¹⁰ Department of Medicine, Stanford University School of Medicine, Stanford, CA 94305, USA.
¹¹ Department of Polymer Technology, Faculty of Chemistry, Gdańsk University of Technology, Gdańsk, 80-233, Poland.

Abstract

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.

Keywords: antimicrobial peptide; carbon nanotubes; drug delivery; encapsulation; hydroxylation; molecular dynamic simulation.

MeSH terms

Antimicrobial Peptides
Hydroxylation
Molecular Dynamics Simulation
Nanotubes, Carbon*
Peptides

Substances

Antimicrobial Peptides
Nanotubes, Carbon
Peptides

Grants and funding

This work was funded by Nazarbayev University grant OPCRP2020002.