Zhang Zhongxin, Yasen Abulimiti, Tudi Reyihanguli, Song XinTian, Li Jiaqi, Xiang Mei, Abulimiti Bumaliya, Jin Bing
School of Physics and Electronic Engineering, Xinjiang Normal University, Xinjiang 830054, China.
Institute of Frontier Chemistry, School of Chemistry and Chemical Engineering, Shandong University, Qingdao, Shandong 266237, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2025 Dec 5;342:126487. doi: 10.1016/j.saa.2025.126487. Epub 2025 May 27.
Drug repositioning and reuse is a cost-effective strategy for the development of new drugs, and drug co-crystal is a fast and effective technical means. Acetylsalicylic acid is a BCS II drug, which has the limitations of high permeability and low solubility, and the safety and efficacy of the drug have been greatly affected. Co-crystallization with other forming agents is considered to be a promising technical means, which can not only increase the solubility, but also improve the dissolution rate and stability. In this paper, the cocrystal of acetylsalicylic acid and arginine was prepared by grinding method. The physical and chemical characterization of the raw material, the mixture and the obtained cocrystal was carried out by XRD, terahertz spectroscopy (THz-TDS) and Raman spectroscopy (Raman). The obvious difference was observed on the characteristic peaks of the cocrystal, which proved the formation of the cocrystal. Understanding the basic properties of lattice vibration during the eutectic process is challenging, yet it can be accomplished through theoretical calculations. By employing density-functional theory (DFT) calculations, the molecular configurations and vibration spectra of the two drug cocrystals can be obtained, enabling a deeper understanding of the vibration modes of drug molecules in the low-frequency range. Moreover, this study demonstrates the sensitivity of terahertz time-domain spectroscopy (TDS) technology in detecting intermolecular hydrogen-bond interactions in drug cocrystals. When comparing cocrystal molecules with active pharmaceutical ingredient (API) molecules, it is found that cocrystals possess better binding energy, driven by intermolecular hydrogen bonds and dispersion forces.
药物重新定位和再利用是一种具有成本效益的新药开发策略，而药物共晶是一种快速有效的技术手段。乙酰水杨酸是一种BCS II类药物，存在高渗透性和低溶解度的局限性，药物的安全性和有效性受到很大影响。与其他成晶剂共结晶被认为是一种有前景的技术手段，它不仅可以提高溶解度，还能改善溶出速率和稳定性。本文采用研磨法制备了乙酰水杨酸与精氨酸的共晶。通过X射线衍射（XRD）、太赫兹光谱（THz-TDS）和拉曼光谱（Raman）对原料、混合物及所得共晶进行了理化表征。在共晶的特征峰上观察到明显差异，证明了共晶的形成。了解共熔过程中晶格振动的基本性质具有挑战性，但可以通过理论计算来实现。通过运用密度泛函理论（DFT）计算，可以获得两种药物共晶的分子构型和振动光谱，从而更深入地了解药物分子在低频范围内的振动模式。此外，本研究证明了太赫兹时域光谱（TDS）技术在检测药物共晶中分子间氢键相互作用方面的灵敏度。将共晶分子与活性药物成分（API）分子进行比较时，发现共晶在分子间氢键和色散力的驱动下具有更好的结合能。
