Molecular simulation on doxorubicin encapsulation and transport by chitosan-boron nitride nanotubes

LI Jiachen; YU Bin; WANG Qi; ZHANG Li

doi:10.11949/0438-1157.20191226

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Molecular simulation on doxorubicin encapsulation and transport by chitosan-boron nitride nanotubes

Biochemical engineering and technology | 更新时间：2026-07-24

- Molecular simulation on doxorubicin encapsulation and transport by chitosan-boron nitride nanotubes
- CIESC Journal Vol. 71, Issue 1, Pages: 354-360(2020)
- 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：
- 基金信息：
- DOI：10.11949/0438-1157.20191226
  CLC： O 641.3;R 91
- Received：23 October 2019，
  
  Revised：2019-11-07，
  
  Online First：12 August 2020，
  
  Published：05 January 2020
- 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

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