The Molecular Mechanism of Traditional Chinese Medicine Prescription: Gu‐tong Formula in Relieving Osteolytic Bone Destruction

Abstract

Bone metastasis is a common complication in patients with advanced tumors, causing pain and bone destruction and affecting their quality of life. Typically, complementary and alternative medicine (CAM), with unique theoretical guidance, has played key roles in the treatment of tumor-related diseases. Gu-tong formula (GTF), as a representative prescription of traditional Chinese medicine, has been demonstrated to be an effective clinical medication for the relief of cancer pain. However, the molecular mechanism of GTF in the treatment of osteolytic metastasis is still unclear. Herein, we employ network pharmacology and molecular dynamics methods to uncover the potential treatment mechanism, indicating that GTF can reduce the levels of serum IL6 and TGFB1 and thus limit the scope of bone cortical damage. Among the active compounds, sesamin and deltoin can bind stably with IL6 and TGFB1, respectively, and have the potential to become anti-inflammatory and anticancer drugs. Although the reasons for the therapeutic effect of GTF are complex and comprehensive, this work provides biological plausibility in the treatment of osteolytic metastases, which has a guiding significance for the treatment of cancer pain with CAM.

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“…Gromacs was used for 10 ns molecular dynamics simulations of the candidate compounds and to perform an ensemble equilibration of temperature and pressure at 310 K and 1 Bar, followed by positional confinement of proteins and small molecules, respectively ( 44 , 45 ). The last frame structure after simulation equilibrium was used as the input of the allotype to predict the potential function of candidate compounds ( 46 ).…”

Exploring the Mechanism of Traditional Chinese Medicine in Preventing Bone Metastasis of Breast Cancer through Data Mining

“…There is a lack of in-depth understanding of the clinical features of bone metastases and clinical treatments can only control the progression of the disease rather than cure it [18]. At present, it has been found that traditional Chinese medicine has good clinical e cacy in the treatment of tumor bone metastasis, such as Gutong prescription to relieve osteolytic bone destruction, improve the quality of life, prolong the survival time [19,20]. Furthermore, traditional Chinese medicine possesses the distinctive attributes of exerting multi-target effects and exhibiting minimal adverse reactions.…”