Huang Tzu-Hsuan, Hsu Shan-Hui, Chang Shu-Wei
Institute of Polymer Science and Engineering, National Taiwan University, No. 1, Sec. 4, Roosevelt Road, Taipei 10617, Taiwan.
Department of Civil Engineering, National Taiwan University, No. 1, Sec. 4, Roosevelt Road, Taipei 10617, Taiwan.
Comput Struct Biotechnol J. 2022 Jan 25;20:700-709. doi: 10.1016/j.csbj.2022.01.013. eCollection 2022.
Glycol chitosan is a derivative of chitosan that has attracted attention in recent years due to its biocompatibility and biodegradability. Due to its unique biological characteristics, it has been widely used in hydrogels and biomaterials. In this study, we explored the loading efficiency of a self-healing hydrogel (GC-DP) comprising glycol chitosan (GC) and telechelic difunctional poly(ethylene glycol) (DF-PEG) for delivering the anticancer drugs gemcitabine and doxorubicin through full atomistic simulations. We also constructed full atomistic models of the two drug delivery systems at three drug concentrations of 10%, 40%, and 80% to understand how the drug concentration affects the loading efficiency and molecular structure of the GC-DP hydrogels. Through the analysis of the results, we show that the GC-DP hydrogel exhibits excellent loading efficiency for both gemcitabine and doxorubicin at all drug concentrations (10%, 40% and 80%). Our results reveal that the main mechanism of interaction between the GC-DP hydrogels and gemcitabine is van der Waals adsorption and that the dominant interactions between the GC-DP hydrogel and doxorubicin are hydrogen bonds for the D10 model and van der Waals adsorption for the D40 and D80 models. Our results provide molecular insights into how drug molecules are carried by hydrogel materials and indicate that the GC-DP hydrogel is a promising candidate for carrying both gemcitabine and doxorubicin, and thus serving as a novel drug carrier for cancer treatment.
乙二醇壳聚糖是壳聚糖的一种衍生物，近年来因其生物相容性和生物降解性而备受关注。由于其独特的生物学特性，它已被广泛应用于水凝胶和生物材料中。在本研究中，我们通过全原子模拟探究了一种由乙二醇壳聚糖（GC）和遥爪双官能聚乙二醇（DF-PEG）组成的自愈合水凝胶（GC-DP）对抗癌药物吉西他滨和阿霉素的负载效率。我们还构建了三种药物浓度（10%、40%和80%）下两种药物递送系统的全原子模型，以了解药物浓度如何影响GC-DP水凝胶的负载效率和分子结构。通过对结果的分析，我们表明GC-DP水凝胶在所有药物浓度（10%、40%和80%）下对吉西他滨和阿霉素均表现出优异的负载效率。我们的结果表明，GC-DP水凝胶与吉西他滨之间相互作用的主要机制是范德华吸附，而GC-DP水凝胶与阿霉素之间的主要相互作用对于D10模型是氢键，对于D40和D80模型是范德华吸附。我们的结果为水凝胶材料如何携带药物分子提供了分子层面的见解，并表明GC-DP水凝胶是携带吉西他滨和阿霉素的有前景的候选材料，因此可作为一种新型的癌症治疗药物载体。
