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

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 sy

SUBMITTER: Zarghami Dehaghani M 

PROVIDER: S-EPMC8765279 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature