Investigating the potential of Euphorbia helioscopia intervention in gastric cancer with positive lymph node metastasis: insights from molecular dynamics simulation

doi:10.5246/jcps.2025.07.048

Abstract

Abstract:

Euphorbia helioscopia, a natural plant recognized for its anti-tumor properties, has been extensively investigated in various cancers. However, its therapeutic potential in gastric cancer with positive lymph node metastasis remains underexplored. This study aimed to elucidate the role of E. helioscopia in treating gastric cancer with lymph node metastasis using an integrative approach that combined network pharmacology, molecular docking, and molecular dynamics simulations. Initially, shared target data between E. helioscopia and gastric cancer with positive lymph node metastasis were identified and systematically analyzed. Subsequently, molecular docking was conducted to validate the interactions between key components and targets. Finally, molecular dynamics simulations were employed, with binding free energy calculations performed using the MM-PBSA algorithm. The findings revealed that the primary bioactive compounds of E. helioscopia in this context included quercetin and luteolin, targeting core molecules such as EGFR and MMP9. Key pathways implicated in its mechanism of action included resistance to EGFR tyrosine kinase inhibitors, among others. Molecular docking demonstrated robust binding affinity between the active compounds and critical targets, with molecular dynamics and binding free energy analyses highlighting a particularly stable interaction between luteolin and MMP9. In conclusion, E. helioscopia exhibited a multi-component, multi-target, and multi-pathway therapeutic profile in treating gastric cancer with positive lymph node metastasis. These findings offered valuable theoretical insights supporting its potential clinical application in oncology.

Key words: Euphorbia helioscopia, Lymph node metastasis, Gastric cancer, Molecular dynamics, Network pharmacology, Molecular docking

Supporting:

Yijun Zheng, Zheyuan Wang, Mancai Wang, Qi Xiao, Hongyang Deng, Jipin Li, Lingyi Zhang, Youcheng Zhang. Investigating the potential of Euphorbia helioscopia intervention in gastric cancer with positive lymph node metastasis: insights from molecular dynamics simulation[J]. Journal of Chinese Pharmaceutical Sciences, 2025, 34(7): 644-663.

Figures/Tables 13

Table 1. Bioactive components of E. helioscopia.

Table 2. Protein targets of gastric cancer-related diseases with positive lymph node metastasis obtained from the database.

Table 3. Docking binding energy between key active components and core target molecules of E. helioscopia (kcal/mol).

Table 4. Docked compounds MMPB/GBSA energy in kcal/mol.

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