Integrating network pharmacology and pharmacological evaluation to investigate the anticancer effects of Duranta erecta Linn. Verbenaceae in breast cancer

AbstractObjective Breast cancer is the most prevalent type of cancer among women in sub-Saharan Africa. Efforts are being made to tackle the disease. However, numerous challenges are still reported.Duranta erectashowed medicinal relevance in different ailments but its molecular mechanism of action in breast cancer is not unraveled. The objective of this study is to evaluate the anticancer effect ofDuranta erectaon breast cancer cells and determine the molecular mechanism of actionin silico. Materials and Methods The Phytochemical Interaction Database, published literature, and the Swiss TargetPrediction database, respectively, were used to identify the active ingredients and targets ofDuranta erecta. GEO datasets and TCGA databases were searched for breast cancer-related targets. A protein-protein interaction (PPI) network was constructed to screen the primary targets. For GO and KEGG pathway enrichment analyses, ShinyGO was used. By using molecular docking, interactions between potential targets and active substances were evaluated. MTT assay was conducted to evaluate the cytotoxicity effect ofDuranta erecta. ResultsDuranta erectademonstrated a cytotoxic effect on breast cancer cells. The IC50 values are 9.99 µg/mL and 15.07 µg/mL for the fruit extract and the leaves extract respectively. A total of 102 common targets and 77 active plant compounds were discovered, of which 37 are potential drug candidates. There were 10 hub targets identified by the PPI network. The hub targets are linked to pathways in cell proliferation and cancer. The best overall binding affinity was demonstrated by repenin A in binding with AURKA, CDK1, and EGFR. Conclusion This study was able to accurately predict the active ingredients and potential targets used inDuranta erecta's treatment of breast cancer. This study offers a fresh approach to future deeper studies on the molecular mechanisms of the plant and its compounds in breast cancer.