title: Boron nitride nanotube as a delivery system for platinum drugs: Drug encapsulation and diffusion coefficient prediction.
abstract: Molecular dynamics (MD) simulation has been applied to investigate a drug delivery system based on boron nitride nanotubes, particularly the delivery of platinum-based anticancer drugs. For this propose, the behavior of carboplatin drugs inserted in boron nitride nanotubes (BNNT) as a carrier was studied. The diffusion rate of water molecules and carboplatin was investigated inside functionalized and pristine boron nitride nanotubes. The penetration rate of water and drug in functionalized BNNT was higher than that in pristine BNNT due to favorable water-mediated hydrogen bonding in hydroxyl edge-functionalized BNNT. Additionally, the encapsulation of multiple carboplatin drugs inside functionalized boron nitride nanotubes with one to five drug molecules confined inside the nanotube cavity was examined. At high drug loading, the hydrogen bond formation between adjacent drugs and the non-bonded van der Waals interaction between carboplatin and functionalized BNNT inner surface were found to be influential in drug displacement within the functionalized BNNT cavity for higher drug-loading capacity.
authors.affiliation: Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran.
authors.forename: Zahra
authors.initials: Z
authors.lastname: Khatti
authors.affiliation: Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran. Electronic address: hashemianzadeh@iust.ac.ir.
authors.forename: Seyed Majid
authors.initials: SM
authors.lastname: Hashemianzadeh
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry*; D001896:Boron Compounds / Q000737:chemistry*; D016190:Carboplatin / Q000737:chemistry*; D003198:Computer Simulation; D004058:Diffusion; D016503:Drug Delivery Systems; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D043942:Nanotubes / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D000970:Antineoplastic Agents; D001896:Boron Compounds; D014867:Water; C017282:boron nitride; D016190:Carboplatin
keywords: Boron nitride nanotube; Carboplatin; Drug delivery; Encapsulation; Molecular dynamics simulation