College of Food and Bioengineering, Fujian Polytechnic Normal University, Fuqing, Fujian, China; Food Nutrition Science Centre, School of Food Science and Biotechnology, Zhejiang Gongshang University, Hangzhou, Zhejiang, China.
Food Nutrition Science Centre, School of Food Science and Biotechnology, Zhejiang Gongshang University, Hangzhou, Zhejiang, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2023 Dec 15;303:123155. doi: 10.1016/j.saa.2023.123155. Epub 2023 Jul 13.
Hydroxychloroquine sulfate (HCQ) can be used to treat various connective tissue diseases. Collagen, which is not only an important drug delivery carrier but also the main component in the connective tissue, is the focus of this study. Here, the interaction mechanism of HCQ with collagen was investigated through various spectroscopic and computational methods. It is found that HCQ binds to collagen spontaneously, primarily via hydrophobic interactions and some hydrogen bonds. The findings of X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM) verified that formation of HCQ-collagen complex and the amorphous structure, secondary structures, and microstructure of collagen were changed after HCQ binding. A decrease in the relaxation time of free water was observed in the collagen system when HCQ was added. Molecular docking demonstrated that HCQ was almost buried in the cavity of collagen via some hydrophobic interactions with one hydrogen bond, which conforms to the findings of the fluorescence and FTIR analyses. Molecular dynamic (MD) simulations further revealed the structural change information in the docking process. Hopefully, the information generated in this study can provide some useful insights for the research on the pharmacological mechanisms of HCQ in the treatment of the connective tissue diseases and the application of collagen as a drug carrier.
硫酸羟氯喹（HCQ）可用于治疗各种结缔组织疾病。胶原不仅是一种重要的药物输送载体，也是结缔组织的主要成分，是本研究的重点。本研究通过各种光谱和计算方法研究了 HCQ 与胶原的相互作用机制。结果发现，HCQ 与胶原自发结合，主要通过疏水相互作用和一些氢键。X 射线衍射（XRD）、傅里叶变换红外光谱（FTIR）和扫描电子显微镜（SEM）的结果证实，形成了 HCQ-胶原复合物，且胶原的无定形结构、二级结构和微观结构在 HCQ 结合后发生了变化。当加入 HCQ 时，胶原体系中自由水的弛豫时间减少。分子对接表明，HCQ 通过一些疏水相互作用和一个氢键几乎完全埋藏在胶原的腔中，这与荧光和 FTIR 分析的结果一致。分子动力学（MD）模拟进一步揭示了对接过程中的结构变化信息。希望本研究提供的信息能为 HCQ 治疗结缔组织疾病的药理机制研究以及胶原作为药物载体的应用提供一些有用的见解。
