Adsorption and encapsulation of melittin on covalently functionalized carbon nanotubes; a molecular dynamics simulation study

For the first time, molecular dynamics (MD) simulation was used to examine melittin's adsorption and encapsulation on covalently functionalized carbon nanotubes (fCNTs). The CNT wall and terminals were functionalized with carboxy, hydroxyl, and amine functional groups. The findings demonstrated...

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Bibliographic Details
Published in:Computers in biology and medicine 2023-11, Vol.166, p.107393, Article 107393
Main Authors: Kordzadeh, Azadeh, Ramazani SA, Ahmad, Mashayekhan, Shohreh
Format: Article
Language:English
Subjects:
Adsorption
Algorithms
Cancer therapies
Carbon
Carbon nanotubes
Chemotherapy
Conformation
Drug delivery systems
Drug resistance
Electrons
Encapsulation
Functional groups
Functionalized carbon nanotube
Graphene
Investigations
Melitten - chemistry
Melittin
Molecular dynamics
Molecular Dynamics Simulation
Nanoparticles
Nanotechnology
Nanotubes
Nanotubes, Carbon - chemistry
Peptides
Polylactic acid
Simulation
Toxicity
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Summary:For the first time, molecular dynamics (MD) simulation was used to examine melittin's adsorption and encapsulation on covalently functionalized carbon nanotubes (fCNTs). The CNT wall and terminals were functionalized with carboxy, hydroxyl, and amine functional groups. The findings demonstrated that the melittin would be adsorbed on the fCNT's outer surface when just the CNT terminal is functionalized. On the other hand, melittin is encapsulated inside the nanotube space when the CNTs' walls and terminals are functionalized. Encapsulated melittin has an alpha-helix structure similar to melittin in a water medium. With the use of parameters like root mean square fluctuations (RMSF) and radius of gyration (Rg), the melittin conformational changes were evaluated. According to the findings, the amine functional group significantly alters the melittin's conformation. The wall and terminals fCNTs with hydroxyl and carboxyl could encapsulate melittin inside them with a stable structure. This result will be useful for the design of peptide carriers. [Display omitted] •Molecular dynamics simulations were performed to investigate the encapsulation of melittin on covalently functionalized carbon nanotubes (CNT).•When only the terminal of the CNT is functionalized, melittin is absorbed on the outer surface of the CNT.•When the wall of the CNT is functionalized, melittin is encapsulated inside the CNT.•When melittin is encapsulated inside the CNT, its structure and characteristics are close to the aqueous environment.•It was demonstrated that the melittin structure encapsulated inside carboxyl-functionalized CNTs is similar to the aqueous solution.
ISSN:0010-4825
1879-0534
1879-0534
DOI:10.1016/j.compbiomed.2023.107393