Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation
Dehaghani M.Z. Yousefi F. Seidi F. Sajadi S.M. Rabiee N. Habibzadeh S. Esmaeili A. Mashhadzadeh A.H. Spitas C. Mostafavi E. Saeb M.R.
2022Dove Medical Press Ltd
International Journal of Nanomedicine
2022#17125 - 136 pp.
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.
Antimicrobial peptide , Carbon nanotubes , Drug delivery , Encapsulation , Hydroxylation , Molecular dynamic simulation
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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, China
Department of Physics, University of Zanjan, Zanjan, 45195-313, Iran
Department of Nutrition, Cihan University-Erbil, Erbil, Iraq
Department of Phytochemistry, SRC, Soran University, Soran, Iraq
Department of Physics, Sharif University of Technology, Tehran, Iran
Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, 1591639675, Iran
Department of Chemical Engineering, School of Engineering Technology and Industrial Trades, College of the North Atlantic — Qatar, Doha, Qatar
Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, 010000, Kazakhstan
Stanford Cardiovascular Institute, Stanford University School of Medicine, Stanford, 94305, CA, United States
Department of Medicine, Stanford University School of Medicine, Stanford, 94305, CA, United States
Department of Polymer Technology, Faculty of Chemistry, Gdańsk University of Technology, Gdańsk, 80-233, Poland
Jiangsu Co-Innovation Center of Efficient Processing and Utilization of Forest Resources and Joint International Research Lab of Lignocellulosic Functional Materials
Department of Physics
Department of Nutrition
Department of Phytochemistry
Department of Physics
Department of Chemical Engineering
Department of Chemical Engineering
Mechanical and Aerospace Engineering
Stanford Cardiovascular Institute
Department of Medicine
Department of Polymer Technology
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