Network pharmacology prediction and molecular docking analysis on the mechanism of eugenol as a candidate against estrogen receptor-positive breast cancer

被引:2
作者
Sihombing, Irene Natalia Nesta [1 ]
Arsianti, Ade [2 ]
机构
[1] Univ Indonesia, Fac Med, Biomed Sci, Jakarta, Indonesia
[2] Univ Indonesia, Fac Med, Dept Med Chem, Jakarta, Indonesia
关键词
breast cancer; eugenol; KEGG enrichment; molecular docking; network pharmacology; PARP-1;
D O I
10.56499/jppres23.1699_12.5.837
中图分类号
R9 [药学];
学科分类号
1007 ;
摘要
Context : Breast cancer therapy currently presents several uncomfortable side effects in patients, including effects on non-malignant tissues, recurrence, and resistance, which restrict their utilization. Consequently, researchers have directed their attention toward studying plant -derived anticancer compounds that exhibit high efficacy and safety profiles. Eugenol, a major component found in clove plants, demonstrates promising potential as a therapeutic agent for both estrogen receptor -positive and estrogen receptor -negative breast cancer. Aims : To predict the target of eugenol in estrogen receptor - positive breast cancer using network pharmacology and molecular docking analyses. Methods : Network pharmacology analysis was performed using the Chemical Toxigenomic Database, STITCH, GeneCards, Cytoscape, Enrichr, and Stringdb. Subsequently, molecular docking was performed using protein targets obtained from the RCSB-PDB and analyzed using AutoDock software. Results : Network pharmacology study and molecular docking revealed the anticancer effect of eugenol against breast cancer estrogen receptor - positive, especially in cancer and apoptotic pathways, by acting on caspase-3 (CASP3), epidermal growth factor receptor (EGFR), and poly [ADP -ribose] polymerase 1 (PARP1) signaling pathways. The docking results between the protein targets and eugenol showed that eugenol has the strongest binding with CASP3 (ligand binding energy: -5.78 kcal/mol), followed by eugenol binding with EGFR (ligand binding energy: -5.58 kcal/mol), and eugenol binding with PARP1 (ligand binding energy: -5.58 kcal/mol). Conclusions : Eugenol is a potential candidate for breast cancer therapy, especially for apoptosis mediated by CASP3 in breast cancer luminal A.
引用
收藏
页码:837 / 851
页数:15
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