α-Helical Antimicrobial Peptide Encapsulation and Release from Boron Nitride Nanotubes: A Computational Study
Maryam Zarghami Dehaghani1, Farrokh Yousefi2, Babak Bagheri3
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.
International Journal of Nanomedicine
|July 1, 2021
Summary
Antimicrobial peptides were encapsulated into boron nitride nanotubes (BNNTs) for improved drug delivery. A smaller BNNT was inserted into the larger one, releasing the peptide and demonstrating a novel drug release mechanism.
Area of Science:
- Biomaterials Science
- Nanotechnology
- Computational Chemistry
Background:
- Antimicrobial peptides (AMPs) show therapeutic potential against bacteria, viruses, fungi, and cancers.
- Limitations of AMPs include short half-life and drug resistance, hindering clinical application.
Purpose of the Study:
- To investigate the encapsulation of the antimicrobial peptide HA-FD-13 into a boron nitride nanotube (BNNT) (20,20).
- To explore the peptide release mechanism triggered by the insertion of a smaller BNNT (14,14) into the BNNT (20,20).
Main Methods:
- Molecular dynamics simulations were employed to model the encapsulation and release processes.
- Analysis of van der Waals (vdW) interaction energies and free energy changes guided the investigation.
Main Results:
- The peptide-HA-FD-13 spontaneously encapsulated into BNNT (20,20) with a free energy of -200.12 kcal·mol⁻¹.
- An energy barrier was observed during encapsulation, overcome by peptide self-adjustment.
- Upon insertion of BNNT (14,14), the peptide was fully released within 83.8 ps due to stronger nanotube-nanotube interactions.
Conclusions:
- The BNNT (14,14) acted as a piston, displacing the peptide from BNNT (20,20) due to stronger vdW interactions.
- This study demonstrates a novel, triggered peptide release mechanism using nested BNNTs, offering potential for advanced drug delivery systems.
