Elucidating the molecular targets of Curcuma longa for breast cancer treatment using network pharmacology, molecular docking and molecular dynamics simulation

Background: To elucidate the molecular mechanisms of Curcuma longa ( C. longa ) in breast cancer treatment. Methods: Phytocompounds of C. longa were obtained from Dr. Duke’s Phytochemical and Ethnobotanical Database. Potential active targets were retrieved from Bindingdb, SEA and Swiss Target Prediction databases. Breast cancer targets were retrieved from the Therapeutic Target Database. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analyses were done using DAVID and KOBAS3.0 databases respectively. The Cytoscape software was used to construct the phytocompound-target-pathway network. The PyRx and Desmond software were utilized for molecular docking and molecular dynamics simulation respectively. Results: Out of one hundred and fifty-six phytocompounds, fifty-four modulated proteins involved in breast cancer. Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway analysis indicated C. longa exerts its therapeutic effect through regulating several key pathways. Molecular docking analysis revealed that most phytocompounds of C. longa had a good affinity with the key targets. Molecular dynamics simulation showed that ethinylestradiol formed stable ligand-protein complexes. Conclusion: The results of this study will enhance our understanding of the potential molecular mechanisms by which C. longa inhibits breast cancer and lay a foundation for future experimental studies.