| 摘要: |
| 筛选小儿伤科泡腾颗粒中维持骨细胞骨重塑稳态的潜在中药质量标志物( Q-Marker)。方法:采用超高效液相色
谱-四极杆-飞行时间串联质谱(UPLC-Q-TOF-MS)方法对不同提取基相、批次的小儿伤科泡腾颗粒常温提取液进行活性化学药
物成分色谱、质谱解析。阳性对照采用伊班膦酸钠,绘制小儿伤科泡腾颗粒 UPLC-Q-TOF-MS 指纹图谱,结合SwissADME 在线
开源数据库对各成分主峰主要分子成分进行鉴定。筛选差异性分子图谱并与骨细胞Dickkopf 相关蛋白1(DKK1) 进行分子对
接虚拟适配,以结合能<-15. 0 kJ/ mol 为筛选条件,筛选小儿伤科泡腾颗粒治疗闭合性骨折的潜在Q-Marker。结果:对我院多批
次小儿伤科泡腾颗粒原材料进行随机分布组合,共制备得到24 批次小儿伤科泡腾颗粒样品,样品相似度分布区间0. 901~
0. 976,有效成分具备一致性。小儿伤科泡腾颗粒总离子流图分析结果显示,共鉴定出18 个共有峰,鉴别明确12 种化合物:
(+)-荷包牡丹碱、齐墩果酸、1182-94-1、赤霉素A4、白桦脂酸、植物甾醇、硫酸黄连碱、T25789、芍药新苷、二氢血根碱、人参皂苷
Rh2、盐酸异黄连碱。其中,(+)-荷包牡丹碱、齐墩果酸、1182-94-1、硫酸黄连碱、T25789、芍药新苷、二氢血根碱、人参皂苷
Rh2、盐酸异黄连碱9 种化合物筛选作为小儿伤科泡腾颗粒的潜在Q-Marker。结论:( +) -荷包牡丹碱、齐墩果酸、1182-94-1、
硫酸黄连碱、T25789、芍药新苷、二氢血根碱、人参皂苷Rh2、盐酸异黄连碱可能是小儿伤科泡腾颗粒维持骨细胞骨重塑稳态
的主要活性成分,具备抑制DKK1 活性并加速骨细胞重建的分子学潜能,可作为小儿伤科泡腾颗粒治疗闭合性骨折损伤的
潜在Q-Marker。 |
| 关键词: 小儿伤科泡腾颗粒 超高效液相色谱-四极杆-飞行时间串联质谱 分子对接虚拟技术 Dickkopf 相关蛋白1 闭合性骨折 中医
质量标志物 指纹图谱 |
| DOI：doi:10.13407/j.cnki.jpp.1672-108X.2024.01.002 |
|
| 基金项目:四川省中医药管理局中医药基础研究项目,编号2020JC0100。 |
|
| Analysis of Bioactive Molecules Screening in Xiao’er Shangke Effervescent Granules for Maintaining BoneRemodeling Homeostasis |
| Yin Xiaojuan, Wen Huimin, Yang Sha, Yang Zhifang |
| ((Sichuan Provincial Orthopedic Hospital, Chengdu 610041, China)) |
| Abstract: |
| Objective: To screen potential quality marker (Q-Marker) in Xiao’er Shangke effervescent granules for maintaining bone
cell bone remodeling homeostasis. Methods: Ultra-performance liquid chromatography-quadrupole-time-of-flight-mass spectrometry
(UPLC-Q-TOF-MS) was used to analyze the chromatographic and mass spectrometric profiles of Xiao’er Shangke effervescent granules
extracts from different extraction phases and batches. Sodium ibandronate was used as a positive control, and the UPLC-Q-TOF-MS
fingerprint of Xiao’er Shangke effervescent granules was established. Identification of major molecular components of each peak was
carried out by the SwissADME online open-source database. Differential molecular spectra were screened, and molecular docking was
performed with bone cell Dickkopf-related protein 1 (DKK1). A binding energy cutoff of <-15. 0 kJ/ mol was used as the selection
criteria to screen potential Q-Marker for Xiao’er Shangke effervescent granules in the treatment of closed fractures. Results: Multiple
batches of Xiao’ er Shangke effervescent granules raw materials were randomly distributed and combined to prepare 24 batches of
Xiao’er Shangke effervescent granules samples with a similarity distribution range from 0. 901 to 0. 976, indicating consistency in the
active components. The total ion chromatogram analysis identified 18 common peaks, with 12 compounds identified, including (+)-
bicuculline, alpha-sitosterol, 1182-94-1, gibberellin A4, mairin, stigmasterol, coptisine, melianone, lactiflorin, dihydroberberine,
ginsenoside Rh2, and pseudocoptisine chloride. Among them, (+)-bicuculline, alpha-sitosterol, 1182-94-1, coptisine, melianone,
lactiflorin, dihydroberberine, ginsenoside Rh2, and pseudocoptisine chloride were selected as potential Q-Marker for Xiao’er Shangke
effervescent granules. Conclusion: (+)-Bicuculline, alpha-sitosterol, 1182-94-1, coptisine, melianone, lactiflorin, dihydroberberine,
ginsenoside Rh2, and pseudocoptisine chloride may be the main active components in Xiao’ er Shangke effervescent granules for
maintaining the bone cell bone remodeling homeostasis, possessing the molecular potential of inhibiting DKK1 activity and accelerating
bone cell remodeling, and can be used as a potential Q-Marker for Xiao’er Shangke effervescent granules in the treatment of closed
fractures. |
| Key words: Xiao ’ er Shangke effervescent granules ultra performance liquid chromatography-quadrupole time-of-flight mass
spectrometry molecular docking virtual technique Dickkopf-related protein 1 closed fracture quality marker fingerprint
chromatography |
