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 chitosanboron nitride nanotubes

作　　者：李嘉辰 俞斌 王琦[1] 张丽 LI Jiachen;YU Bin;WANG Qi;ZHANG Li(Department of Chemistry,Zhejiang University,Hangzhou 310029,Zhejiang,China;Department of Chemistry,Zhejiang Sci-Tech University,Hangzhou 310018,Zhejiang,China)

机构地区：[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

出　　处：《化工学报》2020年第1期354-360,共7页CIESC Journal

基　　金：国家自然科学基金项目(21673206)

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。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.

关 键 词：壳聚糖 细胞膜 纳米管 药物 

分 类 号：O641.3[理学—物理化学] R91[理学—化学]