Analysis of the chemical components and mechanism of Xianling Gubao Capsules based on UHPLC Q-Exactive Orbitrap-MS combined with network pharmacology
CHENG Xue-yi
LIU Wen
CHEN Mei
LU Yuan
JIN Yang
LI Yong-jun
Abstract：Objective:To investigate the effective chemical components and potential mechanisms of Xianling Gubao Capsules(XLGBC)in the treatment of Osteoporosis(OP),we employed UHPLC Q-Exactive Orbitrap-MS in combination with network pharmacology.Methods:The Hypersil Gold column was used for gradient elution utilizing a mobile phase consisting of 0.1%formic acid in water(A)and a formic acid acetonitrile solution(B).Mass spectrometry was conducted in both positive and negative ion modes.A chemical composition database for XLGBC was established,combining Xcalibur software to compare excimer ion and characteristic fragment ions,thereby chemical components were identified.Candidate active ingredients were screened using TCMSP and SwissADME.The Genegards,DisGeNET,SwissTargetPrediction and Metascape databases were used to predict and enrichg the targets of active ingredients for the treatment of OP.By combining String platform and Cytoscape software,key targets and important active components of XLGBC for anti-OP were obtained.And the molecular docking was used for preliminary verification purposes.Results:A total of 120 chemical components were identified,among which 5 compounds were identified in XLGBC for first time.Additinally,63 candidate active ingredients and 447 targets for the treatment of OP were screened.Enrichment analysis showed that regulation of hormone levels,osteoclast differentiation,PI3K-AKT signaling pathway,etc.,are involved.The EGFR and PIK3R1 targets are closely related to multiple pathways,and were considered as the key target protein.The 6 main core components of XLGBC therapy for OP were obtained via network topology analysis of protein-protein interaction(PPI).And molecular docking indicated that the components have strong binding capacity to the key target proteins.Conclusion:The comprehensive elucidation of various chemical compositions in XLGBC reveals the main chemical components and potential mechanisms of XLGBC on OP,which provides a scientific reference for its effective substances research.
Keywords：Xianling Gubao Capsulechemical compositionosteoporosisUHPLC Q-Exactive Orbitrap-MSnetwork pharmacologymolecular docking
Publication Date：2025-04-15
Online Publishing Date：2026-08-14(First online date of this platform, not the publication date of the document)
Pages：14( 747-760 )