Analysis of Bioactive Molecules Screening in Xiao’er Shangke Effervescent Granules for Maintaining BoneRemodeling Homeostasis

Yin Xiaojuan; Wen Huimin; Yang Sha; Yang Zhifang

doi:10.13407/j.cnki.jpp.1672-108X.2024.01.002

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Analysis of Bioactive Molecules Screening in Xiao’er Shangke Effervescent Granules for Maintaining BoneRemodeling Homeostasis

更新时间：2024-01-12

- Analysis of Bioactive Molecules Screening in Xiao’er Shangke Effervescent Granules for Maintaining BoneRemodeling Homeostasis
- Vol. 30, Issue 1, Pages: 6-10(2024)
- 作者机构：
  
  四川省骨科医院,成都,610041
- 作者简介：
- 基金信息：
- DOI：10.13407/j.cnki.jpp.1672-108X.2024.01.002
  CLC：
- Published：2024，
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Yin Xiaojuan, Wen Huimin, Yang Sha, et al. Analysis of Bioactive Molecules Screening in Xiao’er Shangke Effervescent Granules for Maintaining BoneRemodeling Homeostasis. [J]. 30(1):6-10(2024)
DOI：

Yin Xiaojuan, Wen Huimin, Yang Sha, et al. Analysis of Bioactive Molecules Screening in Xiao’er Shangke Effervescent Granules for Maintaining BoneRemodeling Homeostasis. [J]. 30(1):6-10(2024) DOI： 10.13407/j.cnki.jpp.1672-108X.2024.01.002.

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

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

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

Keywords

Xiao ’ er Shangke effervescent granulesultra performance liquid chromatography-quadrupole time-of-flight massspectrometrymolecular docking virtual techniqueDickkopf-related protein 1closed fracturequality markerfingerprintchromatography

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