分子模拟研究壳聚糖-氮化硼纳米管封装及输运阿霉素

李嘉辰; 俞斌; 王琦; 张丽

doi:10.11949/0438-1157.20191226

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分子模拟研究壳聚糖-氮化硼纳米管封装及输运阿霉素

生物化学工程与技术 | 更新时间：2026-07-24

- 分子模拟研究壳聚糖-氮化硼纳米管封装及输运阿霉素
- Molecular simulation on doxorubicin encapsulation and transport by chitosan-boron nitride nanotubes
- 化工学报 2020年71卷第1期页码：354-360
- 作者机构：
  
  1. 浙江大学化学系，浙江杭州 310029
  2. 浙江理工大学理学院，浙江杭州 310018
- 作者简介：
  
  李嘉辰（1993—），男，硕士研究生，jiachenli@zju.edu.cn
  王琦（1963—），男，博士，教授，qiwang@zju.edu.cn
- 基金信息：
  
  国家自然科学基金项目(21673206)
- DOI：10.11949/0438-1157.20191226
  中图分类号： O 641.3;R 91
- 收稿：2019-10-23，
  
  修回：2019-11-07，
  
  网络首发：2020-08-12，
  
  纸质出版：2020-01-05
- 稿件说明：
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李嘉辰, 俞斌, 王琦, 张丽. 分子模拟研究壳聚糖-氮化硼纳米管封装及输运阿霉素[J]. 化工学报, 2020, 71(1): 354-360

LI Jiachen, YU Bin, WANG Qi, ZHANG Li. Molecular simulation on doxorubicin encapsulation and transport by chitosan-boron nitride nanotubes[J]. CIESC Journal, 2020, 71(1): 354-360
李嘉辰, 俞斌, 王琦, 张丽. 分子模拟研究壳聚糖-氮化硼纳米管封装及输运阿霉素[J]. 化工学报, 2020, 71(1): 354-360 DOI： 10.11949/0438-1157.20191226.

LI Jiachen, YU Bin, WANG Qi, ZHANG Li. Molecular simulation on doxorubicin encapsulation and transport by chitosan-boron nitride nanotubes[J]. CIESC Journal, 2020, 71(1): 354-360 DOI： 10.11949/0438-1157.20191226.

摘要

壳聚糖-BNNTs复合载体在药物输运领域存在潜在的应用前景。通过分子动力学方法，以抗癌药物阿霉素DOX为药物模型，研究利用壳聚糖-BNNTs复合载体材料封装及跨膜输运抗癌药物的过程。结果表明，非质子化壳聚糖能吸附且调整DOX以合适的构象进入管中。细胞膜磷脂分子能自发嵌入到BNNT (14

14)管中，将管中壳聚糖挤出并使DOX在管中快速上升。该研究可以为实验提高药物封装效率，并提高癌细胞表面药物浓度提供设计思路。

Abstract

There is a potential application prospect of chitosan BNNTs composite carrier in the field of drug transport. It is important to understand the mechanism of the encapsulation and transport of drugs by chitosan-BNNTs from atomic level. Herein

molecular dynamics (MD) simulation was employed to investigate the process of encapsulation and transmembrane delivery of doxorubicin (DOX) by chitosan-BNNTs. The anticancer drug DOX was used as a drug model. The free energy results indicate that DOX and chitosan can spontaneously enter the tube. It is also found that DOX can be adsorbed by the non-protonated chitosan and enter the tube in a suitable conformation. The interaction energy results show that phospholipid molecules can embed into BNNT (14

14) tubes

and extrude chitosan and DOX in the tube. This study can provide ideas for experiments to improve drug encapsulation efficiency and increase drug concentration on cancer cells.

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references

Bhirde A A , Patel V , Gavard J , et al . Targeted killing of cancer cells in vivo and in vitro with EGF-directed carbon nanotube-based drug delivery [J ] . ACS Nano , 2009 , 3 ( 2 ): 307 - 316 .

Huang H , Yuan Q , Shah J S , et al . A new family of folate-decorated and carbon nanotube-mediated drug delivery system: synthesis and drug delivery response [J ] . Advanced Drug Delivery Reviews , 2011 , 63 ( 14 / 15 ): 1332 - 1339 .

Ciofani G , Raffa V , Yu J , et al . Boron nitride nanotubes: a novel vector for targeted magnetic drug delivery [J ] . Current Nanoscience , 2009 , 5 ( 1 ): 33 - 38 .

Ciofani G . Potential applications of boron nitride nanotubes as drug delivery systems [J ] . Expert Opinion on Drug Delivery , 2010 , 7 ( 8 ): 889 - 893 .

Li L , Li L H , Ramakrishnan S , et al . Controlling wettability of boron nitride nanotube films and improved cell proliferation [J ] . The Journal of Physical Chemistry C , 2012 , 116 ( 34 ): 18334 - 18339 .

Chen X , Wu P , Rousseas M , et al . Boron nitride nanotubes are noncytotoxic and can be functionalized for interaction with proteins and cells [J ] . Journal of the American Chemical Society , 2009 , 131 ( 3 ): 890 - 891 .

Yu J , Chen Y , Cheng B M . Dispersion of boron nitride nanotubes in aqueous solution with the help of ionic surfactants [J ] . Solid State Communications , 2009 , 149 ( 19 / 20 ): 763 - 766 .

Tan M L , Choong P F M , Dass C R . Doxorubicin delivery systems based on chitosan for cancer therapy [J ] . Journal of Pharmacy and Pharmacology , 2009 , 61 ( 2 ): 131 - 142 .

Xu X Y , Zhou J P , Li L , et al . Preparation of doxorubicin-loaded chitosan polymeric micelle and study on its tissue biodistribution in mice [J ] . Acta Pharmaceutica Sinica , 2008 , 43 ( 7 ): 743 - 748 .

Rao W , Wang H , Han J , et al . Chitosan-decorated doxorubicin-encapsulated nanoparticle targets and eliminates tumor reinitiating cancer stem-like cells [J ] . ACS Nano , 2015 , 9 ( 6 ): 5725 - 5740 .

Ciofani G , Danti S , D’Alessandro D , et al . Assessing cytotoxicity of boron nitride nanotubes: interference with the MTT assay [J ] . Biochemical and Biophysical Research Communications , 2010 , 394 ( 2 ): 405 - 411 .

Li H J , Du J Z , Liu J , et al . Smart superstructures with ultrahigh pH-sensitivity for targeting acidic tumor microenvironment: instantaneous size switching and improved tumor penetration [J ] . ACS Nano , 2016 , 10 ( 7 ): 6753 - 6761 .

Kanamala M , Wilson W R , Yang M , et al . Mechanisms and biomaterials in pH-responsive tumour targeted drug delivery: a review [J ] . Biomaterials , 2016 , 85 : 152 - 167 .

Katas H , Alpar H O . Development and characterisation of chitosan nanoparticles for siRNA delivery [J ] . Journal of Controlled Release , 2006 , 115 ( 2 ): 216 - 225 .

Risbud M V , Hardikar A A , Bhat S V , et al . pH-sensitive freeze-dried chitosan-polyvinyl pyrrolidone hydrogels as controlled release system for antibiotic delivery [J ] . Journal of Controlled Release , 2000 , 68 ( 1 ): 23 - 30 .

Jiao J , Li X , Zhang S , et al . Redox and pH dual-responsive PEG and chitosan-conjugated hollow mesoporous silica for controlled drug release [J ] . Materials Science and Engineering: C, 2 016 , 67 : 26 - 33 .

Mahdavinia G R , Mosallanezhad A , Soleymani M , et al . Magnetic-and pH-responsive κ-carrageenan/chitosan complexes for controlled release of methotrexate anticancer drug [J ] . International Journal of Biological Macromolecules , 2017 , 97 : 209 - 217 .

Han Y , Elliott J . Molecular dynamics simulations of the elastic properties of polymer/carbon nanotube composites [J ] . Computational Materials Science , 2007 , 39 ( 2 ): 315 - 323 .

Liang L , Hu W , Zhang Z , et al . Theoretic study on dispersion mechanism of boron nitride nanotubes by polynucleotides [J ] . Scientific Reports , 2016 , 6 : 39747 .

Li J , Chen C , Zhang J , et al . Molecular dynamics study on loading mechanism of chitosan into boron nitride nanotubes [J ] . Journal of Molecular Liquids ， 2019 , DOI: 10.1016/j.molliq.2019.111753 http://dx.doi.org/10.1016/j.molliq.2019.111753 .

Ferreira M L , Pedroni V I , Alimenti G A , et al . The interaction between water vapor and chitosan(Ⅱ): Computational study [J ] . Colloids and Surfaces A: Physicochemical and Engineering Aspects , 2008 , 315 ( 1 / 2 / 3 ): 241 - 249 .

Frisch M J , Trucks G W , Schlegel H B , et al . Gaussian 03: revision C. 02 [CP ] . Wallingford , CT: Gaussian , Inc ., 2004 : 26 .

Humphrey W , Dalke A , Schulten K . VMD: visual molecular dynamics [J ] . Journal of Molecular Graphics , 1996 , 14 ( 1 ): 33 - 38 .

Wu Y , Wagner L K , Aluru N R . Hexagonal boron nitride and water interaction parameters [J ] . The Journal of Chemical Physics , 2016 , 144 ( 16 ): 164118 .

Darden T , York D , Pedersen L . Particle mesh Ewald: an N ⋅log ( N ) method for Ewald sums in large systems [J ] . The Journal of Chemical Physics , 1993 , 98 ( 12 ): 10089 - 10092 .

Bird R B , Hirschfelder J O , Curtiss C F . Molecular Theory of Gases and Liquids [M ] . John Wiley , 1954 .

Bussi G , Donadio D , Parrinello M . Canonical sampling through velocity rescaling [J ] . The Journal of Chemical Physics , 2007 , 126 ( 1 ): 014101 .

Thomas M , Enciso M , Hilder T A . Insertion mechanism and stability of boron nitride nanotubes in lipid bilayers [J ] . The Journal of Physical Chemistry B , 2015 , 119 ( 15 ): 4929 - 4936 .

Torrie G M , Valleau J P . Nonphysical sampling distributions in Monte Carlo free-energy estimation: umbrella sampling [J ] . Journal of Computational Physics , 1977 , 23 ( 2 ): 187 - 199 .

Kumar S , Rosenberg J M , Bouzida D , et al . The weighted histogram analysis method for free-energy calculations on biomolecules (Ⅰ): The method [J ] . Journal of Computational Chemistry , 1992 , 13 ( 8 ): 1011 - 1021 .

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