Khatti Zahra, Hashemianzadeh Seyed Majid
Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran.
Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran.
Eur J Pharm Sci. 2016 Jun 10;88:291-7. doi: 10.1016/j.ejps.2016.04.011. Epub 2016 Apr 12.
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.
分子动力学（MD）模拟已被用于研究基于氮化硼纳米管的药物递送系统，特别是铂基抗癌药物的递送。为此，研究了作为载体的氮化硼纳米管（BNNT）中插入的卡铂药物的行为。研究了水分子和卡铂在功能化和原始氮化硼纳米管内的扩散速率。由于羟基边缘功能化的BNNT中存在有利的水介导氢键，功能化BNNT中水和药物的渗透速率高于原始BNNT。此外，还研究了功能化氮化硼纳米管内封装多个卡铂药物的情况，纳米管腔内限制有一到五个药物分子。在高药物负载量下，发现相邻药物之间的氢键形成以及卡铂与功能化BNNT内表面之间的非键范德华相互作用对功能化BNNT腔内的药物置换有影响，从而具有更高的药物负载能力。
