ArticleInternational journal of nanomedicine2021
Boron Nitride Nanotube as an Antimicrobial Peptide Carrier: A Theoretical Insight.
Article in International journal of nanomedicine, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed, 28 citations in OpenAlex.
- Role of Nanobubble Cavitation in Triggering Drug Release from Boron-Nitride and Carbon Nanocapsules and Their Diffusion for Drug Delivery Applications: A Molecular Dynamics Study.International journal of molecular sciences · 2025Article
- Antimicrobial Peptides Therapy: An Emerging Alternative for Treating Drug-Resistant Bacteria.The Yale journal of biology and medicine · 2022Review
- Inclusion Complex between Local Anesthetic/2-hydroxypropyl-β-cyclodextrin in Stealth Liposome.Molecules (Basel, Switzerland) · 2022Article
- Heat transfer through hydrogenated graphene superlattice nanoribbons: a computational study.Scientific reports · 2022Article
- Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation.International journal of nanomedicine · 2022Article
- An insight into thermal properties of BCScientific reports · 2021Article
- Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation.Scientific reports · 2021Article
- Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT).Molecules (Basel, Switzerland) · 2021Article
- Theory for designing mechanically stable single- and double-walled SiGe nanopeapods.Journal of molecular modeling · 2021Article
- α-Helical Antimicrobial Peptide Encapsulation and Release from Boron Nitride Nanotubes: A Computational Study.International journal of nanomedicine · 2021Article
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Authors and funding
12 authors at 8 institutions in 4 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
introductionNanotube-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.
methodsIn 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.
resultsThe 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 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.
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