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

Maryam Zarghami Dehaghani, Farrokh Yousefi, Babak Bagheri, Farzad Seidi, Amin Hamed Mashhadzadeh, Navid Rabiee, Payam Zarrintaj, Ebrahim Mostafavi, Mohammad Reza Saeb, Yeu-Chun Kim

International journal of nanomedicine 2021

filter terms:

Antimicrobial peptides are potential therapeutics as anti-bacteria, anti-viruses, anti-fungi, or anticancers. However, they suffer from a short half-life and drug resistance which limit their long-term clinical usage. 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. 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. 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. © 2021 Zarghami Dehaghani et al.

Citation

Maryam Zarghami Dehaghani, Farrokh Yousefi, Babak Bagheri, Farzad Seidi, Amin Hamed Mashhadzadeh, Navid Rabiee, Payam Zarrintaj, Ebrahim Mostafavi, Mohammad Reza Saeb, Yeu-Chun Kim. α-Helical Antimicrobial Peptide Encapsulation and Release from Boron Nitride Nanotubes: A Computational Study. International journal of nanomedicine. 2021;16:4277-4288