alpha-Helical Antimicrobial Peptide Encapsulation and Release from Boron Nitride Nanotubes: A Computational Study

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Introduction: Antimicrobial peptides are potential therapeutics as anti-bacteria, antiviruses, anti-fungi, or anticancers. However, they suffer from a short half-life and drug resistance which limit their long-term clinical usage. Methods: Herein, we captured the encapsulation of antimicrobial peptide HA-FD-13 into boron nitride nanotube (BNNT) (20,20) and its release due to subsequent insertion of BNNT (14,14) with molecular dynamics simulation. Results: The peptide-BNNT (20,20) van der Waals (vdW) interaction energy decreased to -270 kcal.mol(-1) at the end of the simulation (15 ns). However, during the period of 0.2-1.8 ns, when half of the peptide was inside the nanotube, the encapsulation was paused due to an energy barrier in the vicinity of BNNT and subsequently the external intervention, such that the self-adjustment of the peptide allowed full insertion. The free energy of the encapsulation process was -200.12 kcal.mol(-1) , suggesting that the insertion procedure occurred spontaneously. Discussion: Once the BNNT (14,14) entered into the BNNT (20,20), the peptide was completely released after 83.8 ps. This revealed that the vdW interaction between the BNNT (14,14) and BNNT (20,20) was stronger than between BNNT (20,20) and the peptide; therefore, the BNNT (14,14) could act as a piston pushing the peptide outside the BNNT (20,20). Moreover, the sudden drop in the vdW energy between nanotubes to the value of the -1300 Kcal. mol(-1) confirmed the self-insertion of the BNNT (14,14) into the BNNT (20,20) and correspondingly the release of the peptide.
Publisher
DOVE MEDICAL PRESS LTD
Issue Date
2021-07
Language
English
Article Type
Article
Citation

INTERNATIONAL JOURNAL OF NANOMEDICINE, v.16, pp.4277 - 4288

ISSN
1178-2013
DOI
10.2147/IJN.S313855
URI
http://hdl.handle.net/10203/286415
Appears in Collection
CBE-Journal Papers(저널논문)
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