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

Abstract

Maryam Zarghami Dehaghani,1 Farrokh Yousefi,2 Farzad Seidi,1 S Mohammad Sajadi,3,4 Navid Rabiee,5 Sajjad Habibzadeh,6 Amin Esmaeili,7 Amin Hamed Mashhadzadeh,8 Christos Spitas,8 Ebrahim Mostafavi,9,10 Mohammad Reza Saeb11 1Jiangsu 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; 2Department of Physics, University of Zanjan, Zanjan, 45195-313, Iran; 3Department of Nutrition, Cihan University-Erbil, Erbil, Iraq; 4Department of Phytochemistry, SRC, Soran University, Soran, Iraq; 5Department of Physics, Sharif University of Technology, Tehran, Iran; 6Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, 1591639675, Iran; 7Department of Chemical Engineering, School of Engineering Technology and Industrial Trades, College of the North Atlantic — Qatar, Doha, Qatar; 8Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, 010000, Kazakhstan; 9Stanford Cardiovascular Institute, Stanford University School of Medicine, Stanford, CA 94305, USA; 10Department of Medicine, Stanford University School of Medicine, Stanford, CA 94305, USA; 11Department of Polymer Technology, Faculty of Chemistry, Gdańsk University of Technology, Gdańsk, 80-233, PolandCorrespondence: Amin Hamed MashhadzadehMechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, 010000, KazakhstanEmail [email protected]; [email protected] MostafaviStanford Cardiovascular Institute, Stanford University School of Medicine, Biomedical Innovation Building, 240 Pasteur Drive, Palo Alto, Stanford, CA 94304, USAEmail [email protected]; [email protected]: 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: drug delivery, hydroxylation, carbon nanotubes, molecular dynamic simulation, encapsulation, antimicrobial peptide

Keywords

• drug delivery
• hydroxylation
• carbon nanotubes
• molecular dynamics simulation
• encapsulation
• antimicrobial peptide