Deciphering the Mechanism of Action Cosmos caudatus Compounds Against Breast Neoplasm: A Combination of Pharmacological Networking and Molecular Docking Approach with Bibliometric Analysis
Wahyu Hendrarti, Abdul Halim Umar, Reny Syahruni, Mohamad Rafi, Wisnu Ananta Kusuma · Indonesian Journal of Science and Technology · 2024
Cosmos caudatus is a widely used traditional medicinal plant in Indonesia for cancer treatment. However, the mechanism of action of plants in treating breast neoplasms remains unclear. Thus, the active ingredients of C. caudatus and possible molecular pathways against breast neoplasms were investigated using pharmacological networks. The active compounds were screened using Lipinski and ADME parameters. Targets for the compounds were obtained using SwissTargetPrediction. Target diseases were identified using the Therapeutic Target Database, whereas disease pathways were analyzed using the Kyoto Encyclopedia of Genes and Genomes. Network pharmacology was constructed using Cytoscape. Protein-protein interactions were constructed using STRING. Gene ontology and KEGG were analyzed using DAVID. Molecular docking confirmed that the compounds and targets exhibited the best interactions. The compounds, targets, and pathways with the highest degrees in the breast neoplasm network were eriodictyol, ABCC1, and signal transduction, respectively. EGFR is the key target of PPIs. GO enrichment in BP, MF, CC, and KEGG regulated NF-KB transcription factor activity, chromatin, transcription coactivator binding, and pathways in cancer, respectively. Molecular docking with the best score on interaction 5-O-methylvisammioside-SLC2A1 (PDB ID: 6THA) (–10.3 kcal mol–1). The compound 5-O-methylvisammioside may have pharmacological activity in breast cancer through signal transduction pathways.