Boron Nitride Nanotube as an Antimicrobial Peptide Carrier: A Theoretical Insight

Introduction: Nanotube-based drug delivery systems have received considerable attention because of their large internal volume to encapsulate the drug and the ability to penetrate tissues, cells, and bacteria. In this regard, understanding the interaction between the drug and the nanotube to evaluate the encapsulation behavior of the drug in the nanotube is of crucial importance. Methods: In this work, the encapsulation process of the cationic antimicrobial peptide named cRW3 in the biocompatible boron nitride nanotube (BNNT) was investigated under the Canonical ensemble (NVT) by molecular dynamics (MD) simulation. Results: The peptide was absorbed into the BNNT by van der Waals (vdW) interaction between cRW3 and the BNNT, in which the vdW interaction decreased during the simulation process and reached the value of -142.7 kcal.mol(-1) at 4 ns. Discussion: The increase in the potential mean force profile of the encapsulated peptide during the pulling process of cRW3 out of the nanotube showed that its insertion into the BNNT occurred spontaneously and that the inserted peptide had the desired stability. The energy barrier at the entrance of the BNNT caused a pause of 0.45 ns when half of the peptide was inside the BNNT during the encapsulation process. Therefore, during this period, the peptide experienced the weakest movement and the smallest conformational changes.

Automated summary

Nanotube-based drug delivery systems are highly promising for drug encapsulation due to their strong penetration capability and large internal volume. Molecular dynamics simulation revealed that cationic antimicrobial peptide cRW3 was encapsulated in biocompatible boron nitride nanotube through van der Waals interaction, with a decrease in vdW interaction strength over time. This study provides valuable insights into the encapsulation behavior of drugs in nanotubes and their potential applications in drug delivery.