PDF(Pubmed)
Abstract：
The current study presents a comprehensive investigation on the precipitation reaction and supramolecular interactions between berberine hydrochloride (BBR) and baicalin (BA) in an aqueous system. Utilizing a combination of multi-spectral analytical techniques and molecular dynamic simulations, we elucidated the mechanism of the complexion process. The precipitate formation was observed within a drug concentration range of 0.1-1.0 mM, and a 1:1 stoichiometry ratio of BBR to BA was established by the Job\'s plot method. Morphological and structural characterizations of the precipitates were conducted using DSC, FTIR and PXRD. Additionally, UV-Vis absorption and 1H NMR spectroscopy were employed to compare the spectral characteristics of the precipitates with those of individual drug solution. Molecular dynamic simulations further dissected the intermolecular interactions and self-assembly mechanisms. The precipitates formed were amorphous microparticles with an average diameter of approximately 20 μm, primarily stabilized by hydrogen bonding and π-π stacking. This study contributes foundational insights into the supramolecular interactions between BBR and BA, therefore facilitated a better understanding of the precipitation process involving flavonoid-alkaloid pairs in mixed aqueous solutions.
摘要：
本研究对盐酸小檗碱（BBR）和黄芩苷（BA）在水体系中的沉淀反应和超分子相互作用进行了全面研究。利用多光谱分析技术和分子动力学模拟相结合，我们阐明了肤色过程的机制。在0.1-1.0mM的药物浓度范围内观察到沉淀形成，并通过Job's图法建立了BBR与BA的1：1化学计量比。使用DSC进行沉淀物的形态和结构表征，FTIR和PXRD。此外,使用UV-Vis吸收和1HNMR光谱来比较沉淀物与单个药物溶液的光谱特征。分子动力学模拟进一步剖析了分子间相互作用和自组装机制。形成的沉淀物是平均直径约为20μm的无定形微粒，主要通过氢键和π-π堆叠稳定。这项研究为BBR和BA之间的超分子相互作用提供了基础见解，因此，有助于更好地了解混合水溶液中涉及类黄酮-生物碱对的沉淀过程。
