Development of quantum computational model for analysis of drug delivery: Loading of human beta-defensin 3 and mitoxantrone onto composite polymers

被引：1

作者：

Ren, Zhaozhou ^{[1
]}

Xiao, Wanan ^{[1
]}

Song, Hanyi ^{[2
]}

Zhou, Long ^{[1
]}

机构：

[1] China Med Univ, Shengjing Hosp, Dept Orthoped, Shenyang 110004, Peoples R China

[2] China Med Univ, Shengjing Hosp, Dept Gastroenterol, Shenyang 110004, Peoples R China

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2024年 / 399卷

关键词：

Molecular dynamics; Modeling; Drug delivery; Chitosan; Mitoxantrone; FUNCTIONALIZED CARBON NANOTUBES; HUMAN BETA-DEFENSIN-3; DOXORUBICIN; PLGA; ENCAPSULATION; ADSORPTION; SYSTEM;

D O I：

10.1016/j.molliq.2024.124383

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A molecular dynamics simulation study evaluated the co-loading of mitoxantrone (MTX) and human betadefensin 3 (HBD3) on PLGA and chitosan chains. Simulations were performed on four different polymeric systems. Electrostatic and vdW interactions between MTX and HBD3 are examined. According to the obtained results, MTX strongly interacts with PLGA. In addition, HBD3 interacts strongly with CHI. Moreover, the radial distribution function (RDF) was estimated for the compounds. The structural changes of HBD3 and the interaction potentials were considered when selecting a suitable polymeric carrier for HBD3. For this purpose, HBD3 in a water medium was considered a reference system. RMSD, RMSF, radius of gyration, and the secondary structure of HBD3 were analyzed. According to the results, HBD3 has a secondary structure similar to water when adsorbed on 10C and 5PC. CHI could stabilize the structure of HBD3. 5PC (5 PLGA and 5 CHI chains) is suitable for co-loading MTX and HBD3. Polymeric carriers can be designed using these molecular results.

引用

页数：13