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Preparation of Curcumin–Piperazine Coamorphous Phase and Fluorescence Spectroscopic and Density Functional Theory Simulation Studies on the Interaction with Bovine Serum Albumin
Molecular Pharmaceutics ( IF 4.5 ) Pub Date : 2017-08-03 00:00:00 , DOI: 10.1021/acs.molpharmaceut.7b00217 Wenzhe Pang 1 , Jie Lv 1 , Shuang Du 1 , Jiaojiao Wang 2 , Jing Wang 1 , Yanli Zeng 2
Molecular Pharmaceutics ( IF 4.5 ) Pub Date : 2017-08-03 00:00:00 , DOI: 10.1021/acs.molpharmaceut.7b00217 Wenzhe Pang 1 , Jie Lv 1 , Shuang Du 1 , Jiaojiao Wang 2 , Jing Wang 1 , Yanli Zeng 2
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In the present study, a new coamorphous phase (CAP) of bioactive herbal ingredient curcumin (CUR) with high solubilitythe was screened with pharmaceutically acceptable coformers. Besides, to provide basic information for the best practice of physiological and pharmaceutical preparations of CUR-based CAP, the interaction between CUR-based CAP and bovine serum albumin (BSA) was studied at the molecular level in this paper. CAP of CUR and piperazine with molar ratio of 1:2 was prepared by EtOH-assisted grinding. The as-prepared CAP was characterized by powder X-ray diffraction, modulated temperature differential scanning calorimetry, thermogravimetric analysis, Fourier-transform infrared, and solid-state 13C nuclear magnetic resonance. The 1:2 CAP stoichioimetry was sustained by C═O···H hydrogen bonds between the N–H group of the piperazine and the C═O group of CUR; piperazine stabilized the diketo structure of CUR in CAP. The dissolution rate of CUR−piperazine CAP in 30% ethanol−water was faster than that of CUR; the t50 values were 243.1 min for CUR and 4.378 min for CAP. Furthermore, interactions of CUR and CUR–piperazine CAP with BSA were investigated by fluorescence spectroscopy and density functional theory (DFT) calculation. The binding constants (Kb) of CUR and CUR–piperazine CAP with BSA were 10.0 and 9.1 × 103 L mol–1 at 298 K, respectively. Moreover, DFT simulation indicated that the interaction energy values of hydrogen-bonded interaction in the tryptophan-CUR and tryptophan-CUR–piperazine complex were −26.1 and −17.9 kJ mol–1, respectively. In a conclusion, after formation of CUR–piperazine CAP, the interaction forces between CUR and BSA became weaker.
中文翻译：
姜黄素-哌嗪共晶相的制备及其与牛血清白蛋白相互作用的荧光光谱和密度泛函理论研究
在本研究中，用药学上可接受的共形成剂筛选了具有高溶解度的生物活性草药成分姜黄素（CUR）的新共晶相（CAP）。此外，为从分子水平上研究基于CUR的CAP与牛血清白蛋白（BSA）之间的相互作用，以提供最佳的生理和药物制备实践基础的基础信息。通过EtOH辅助研磨制备摩尔比为1：2的CUR和哌嗪的CAP。制备的CAP的特征在于粉末X射线衍射，调制温度差示扫描量热法，热重分析，傅立叶变换红外光谱和固态13C核磁共振。哌嗪的NH基团与CUR的C═O基团之间的C═O···H氢键维持1：2 CAP的化学计量。哌嗪可稳定CAP中CUR的二酮结构。CUR-哌嗪CAP在30％乙醇-水中的溶解速率快于CUR。所述吨50个值分别为243.1 CUR分钟，4.378 min的CAP。此外，还通过荧光光谱和密度泛函理论（DFT）计算研究了CUR和CUR-哌嗪CAP与BSA的相互作用。CUR和CUR-哌嗪CAP与BSA的结合常数（K b）为10.0和9.1×10 3 L mol –1分别为298 K 此外，DFT模拟表明，色氨酸-CUR和色氨酸-CUR-哌嗪复合物中氢键相互作用的相互作用能值分别为-26.1和-17.9 kJ mol –1。总之，在形成CUR-哌嗪CAP之后，CUR与BSA之间的相互作用力变弱了。
更新日期：2017-08-03
中文翻译：
姜黄素-哌嗪共晶相的制备及其与牛血清白蛋白相互作用的荧光光谱和密度泛函理论研究
在本研究中，用药学上可接受的共形成剂筛选了具有高溶解度的生物活性草药成分姜黄素（CUR）的新共晶相（CAP）。此外，为从分子水平上研究基于CUR的CAP与牛血清白蛋白（BSA）之间的相互作用，以提供最佳的生理和药物制备实践基础的基础信息。通过EtOH辅助研磨制备摩尔比为1：2的CUR和哌嗪的CAP。制备的CAP的特征在于粉末X射线衍射，调制温度差示扫描量热法，热重分析，傅立叶变换红外光谱和固态13C核磁共振。哌嗪的NH基团与CUR的C═O基团之间的C═O···H氢键维持1：2 CAP的化学计量。哌嗪可稳定CAP中CUR的二酮结构。CUR-哌嗪CAP在30％乙醇-水中的溶解速率快于CUR。所述吨50个值分别为243.1 CUR分钟，4.378 min的CAP。此外，还通过荧光光谱和密度泛函理论（DFT）计算研究了CUR和CUR-哌嗪CAP与BSA的相互作用。CUR和CUR-哌嗪CAP与BSA的结合常数（K b）为10.0和9.1×10 3 L mol –1分别为298 K 此外，DFT模拟表明，色氨酸-CUR和色氨酸-CUR-哌嗪复合物中氢键相互作用的相互作用能值分别为-26.1和-17.9 kJ mol –1。总之，在形成CUR-哌嗪CAP之后，CUR与BSA之间的相互作用力变弱了。
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