小儿伤科泡腾颗粒中维持骨重塑稳态的生物活性分子筛选分析OACSTPCD

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.