Computational biology and chemistry · 2025
Computational simulation and experimental study on the mechanism of yishen gushu formula in treating osteoporosis.
СтатьяПоддержка исследования: вне правительства СШАНазвание и аннотация: Перевод в очереди
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Chai Yuan, Chen Feng, Liu Hua, Wang Zixin, Li Yongjin, Li Zhengpeng, Zeng Hao, Liu Jintao, Zhang Xiaoyun
Аннотация
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.
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.