• Computational simulation and e...

*Result*: Computational simulation and experimental study on the mechanism of yishen gushu formula in treating osteoporosis.

Title:
Computational simulation and experimental study on the mechanism of yishen gushu formula in treating osteoporosis.
Authors:
Chai Y; Ruikang Hospital Affiliated with Guangxi University of Chinese Medicine, Nanning, Guangxi 530011, PR China; Suzhou TCM Hospital Affiliatedto Nanjing University of Chinese Medicine Suzhou, Jiangsu 215000, PR China; Nanjing University of Chinese Medicine, Nanjing, Jiangsu 210023, PR China; The First Affiliated Hospital of Guangxi Medical University, Nanning 530021, PR China., Chen F; Guangxi University of Chinese Medicine, Nanning, Guangxi 530000, PR China; The First Affiliated Hospital of Guangxi Medical University, Nanning 530021, PR China., Liu H; Guangxi University of Chinese Medicine, Nanning, Guangxi 530000, PR China; The First Affiliated Hospital of Guangxi Medical University, Nanning 530021, PR China., Wang Z; Guangxi University of Chinese Medicine, Nanning, Guangxi 530000, PR China; The First Affiliated Hospital of Guangxi Medical University, Nanning 530021, PR China., Li Y; Ruikang Hospital Affiliated with Guangxi University of Chinese Medicine, Nanning, Guangxi 530011, PR China; The First Affiliated Hospital of Guangxi Medical University, Nanning 530021, PR China., Li Z; Guangxi University of Chinese Medicine, Nanning, Guangxi 530000, PR China; The First Affiliated Hospital of Guangxi Medical University, Nanning 530021, PR China., Zeng H; Guangxi University of Chinese Medicine, Nanning, Guangxi 530000, PR China; The First Affiliated Hospital of Guangxi Medical University, Nanning 530021, PR China., Liu J; Suzhou TCM Hospital Affiliatedto Nanjing University of Chinese Medicine Suzhou, Jiangsu 215000, PR China; Nanjing University of Chinese Medicine, Nanjing, Jiangsu 210023, PR China; The First Affiliated Hospital of Guangxi Medical University, Nanning 530021, PR China., Zhang X; Ruikang Hospital Affiliated with Guangxi University of Chinese Medicine, Nanning, Guangxi 530011, PR China; Guangxi University of Chinese Medicine, Nanning, Guangxi 530000, PR China; The First Affiliated Hospital of Guangxi Medical University, Nanning 530021, PR China. Electronic address: zhangxiaoyun520@126.com.
Source:
Computational biology and chemistry [Comput Biol Chem] 2026 Feb; Vol. 120 (Pt 1), pp. 108782. Date of Electronic Publication: 2025 Nov 15.
Publication Type:
Journal Article
Language:
English
Journal Info:
Publisher: Elsevier Country of Publication: England NLM ID: 101157394 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-928X (Electronic) Linking ISSN: 14769271 NLM ISO Abbreviation: Comput Biol Chem Subsets: MEDLINE
Imprint Name(s):
Publication: Oxford : Elsevier
Original Publication: Oxford : Pergamon, c2003-
MeSH Terms:
Osteoporosis*/drug therapy , Osteoporosis*/metabolism , Drugs, Chinese Herbal*/chemistry , Drugs, Chinese Herbal*/pharmacology , Drugs, Chinese Herbal*/therapeutic use , Computer Simulation*, Humans ; Medicine, Chinese Traditional ; Protein Interaction Maps/drug effects ; Network Pharmacology ; Molecular Docking Simulation
Comments:
Erratum in: Comput Biol Chem. 2026 Feb;120(Pt 2):108802. doi: 10.1016/j.compbiolchem.2025.108802.. (PMID: 41309337)
Erratum in: Comput Biol Chem. 2026 Apr;121:108798. doi: 10.1016/j.compbiolchem.2025.108798.. (PMID: 41314929)
Contributed Indexing:
Keywords: Data mining; Experimental validation; Mechanism of action; Molecular docking; Network pharmacology; Osteoporosis
Substance Nomenclature:
0 (Drugs, Chinese Herbal)
Entry Date(s):
Date Created: 20251116 Date Completed: 20251211 Latest Revision: 20260119
Update Code:
20260130
DOI:
10.1016/j.compbiolchem.2025.108782
PMID:
41242114
Database:
MEDLINE

*Further Information*

*Objective: Osteoporosis (OP) is a skeletal disease prevalent among middle-aged and elderly populations. Although traditional Chinese medicine (TCM) has demonstrated notable efficacy in treating OP, systematic studies remain scarce, and the core medicinal herbs and their mechanisms of action against OP are still unclear. This study employed data mining techniques to identify commonly prescribed clinical herbs for OP, investigated their potential mechanisms of action using network pharmacology, and subsequently validated these findings experimentally.
Methods: A total of 239 clinical prescriptions for OP treatment were collected from hospitals in Guangxi, Suzhou, and other regions, from which frequently used medicinal herbs were identified through data mining. Osteoporosis-related target data were retrieved from databases, and potential core therapeutic targets were identified by intersection analysis. Protein-protein interaction (PPI) networks were built based on the STRING database and subsequently subjected to topological analysis. Enrichment analysis of intersecting targets was conducted with R software to screen for the key signaling pathways and target proteins involved in TCM treatment of OP, and the predictive results were experimentally validated.
Results: A total of 239 prescriptions involving 164 medicinal herbs were included, with 10 herbs showing strong associations primarily characterized by sweet taste and warm properties. One hundred and one potential targets of Yishen Gushu Formula (YSGSF) for OP treatment were identified. The primary bioactive compounds identified included Quercetin, Kaempferol, and Luteolin. KEGG enrichment analysis highlighted signaling pathways such as the Toll-like receptor, Estrogen signaling pathway. Molecular docking indicated strong interactions between these key targets and the potential active components, which were further validated experimentally.
Conclusion: This study found that the core compound YSGSF in the TCM formula for the treatment of OP primarily exerts its effects by targeting molecules such as JUN, FOS, ESR1, AKT1, and MAPK3. These effects are mediated through the modulation of signal pathways, including the Toll-like receptor, TNF, and Estrogen pathways, which increase bone mineral density, improve osteocyte morphology, and enhance trabecular bone structure. The high-dose formula treatment promotes a BMD increase of approximately 6.94 %, thereby improving the therapeutic efficacy in treating OP.
(Copyright © 2025 Elsevier Ltd. All rights reserved.)*

*Declaration of Competing Interest The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Xiaoyun Zhang reports financial support was provided by The National Natural Science Foundation of China. If there are other authors, they declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.*