Comprehensive Analysis of Tripterine Anti-Ovarian Cancer Effects Using Weighted Gene Co-Expression Network Analysis and Molecular Docking

Liu, Xi; Liu, Leping; Zhao, Qiancheng; Xu, Xiaowei; Liu, Pingan; Zhang, Guoming; J, Lin

doi:10.12659/msm.932139

Cited by 1 publication

(1 citation statement)

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“…A binding affinity of <0 kcal/mol indicates that the receptor and ligand are able to bind spontaneously. [ 31 ] The lower the docking affinity, the higher binding possibility and the more stable the binding conformation. When the docking affinity is less than −5 kcal/mol, it demonstrates good binding potential between the receptor and ligand.…”

Section: Methodsmentioning

confidence: 99%

Network pharmacology-based strategy for predicting therapy targets of Ecliptae Herba on breast cancer

Li,

Shi,

Shen

et al. 2023

Medicine

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Breast cancer is a prevalent malignancy affecting women globally, characterized by significant morbidity and mortality rates. Ecliptae Herba is a traditional herbal medicine commonly used in clinical practice, has recently been found to possess antitumor properties. In order to explore the underlying material basis and molecular mechanisms responsible for the anti-breast cancer effects of Ecliptae Herba, we used network pharmacology and experimental verification. UPLC-MS/MS was utilized to identify compounds present in Ecliptae Herba. The active components of Ecliptae Herba and its breast cancer targets were screened using public databases. Hub genes were identified using the STRING and Metascape database. The R software was utilized for visual analysis of GO and KEGG pathways. The affinity of the hub targets for the active ingredients was assessed by molecular docking analysis, which was verified by experimental assessment. A total of 178 targets were obtained from the 10 active components of Ecliptae Herba, while 3431 targets associated with breast cancer were screened. There were 144 intersecting targets between the components and the disease. Targets with a higher degree, namely EGFR and TGFB1, were identified through the hub subnetwork of PPI. GO and KEGG analyses revealed that Ecliptae Herba plays an important role in multiple cancer therapeutic mechanisms. Moreover, molecular docking results showed that the core components had good binding affinity with key targets. Finally, it was confirmed that TGF-β1 might be a potential crucial target of Ecliptae Herba in the treatment of breast cancer by cytological experiments, and the TGF-β1/Smad signaling pathway might be an important pathway for Ecliptae Herba to exert its therapeutic effects. This study elucidated the active ingredients, key targets, and molecular mechanisms of Ecliptae Herba in the treatment of breast cancer, providing a scientific foundation and therapeutic mechanism for the prevention and treatment of breast cancer with Traditional Chinese medicine.

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Section: Methodsmentioning

confidence: 99%