Investigating the potential of Commelina benghalensis Linn. in breast cancer treatment: Insights from network pharmacology, molecular docking, and dynamic simulations
Debadrita Saha, Vadivel Velmurugan, Viswas Raja Solomon · Letters in Drug Design & Discovery · 2025
Background Cancer remains a global health challenge, driven by complex mechanisms, including metabolic dysfunction, genetic mutations, and inflammatory processes. Aim This study examines the therapeutic potential of Commelina benghalensis Linn. in combating breast cancer through a multidisciplinary approach. Although the plant contains numerous phytocompounds, this study was conducted with 23 compounds selected based on a literature review and their reported activity. Methods A network illustrating how protein-protein interaction (PPI) was created to identify important molecular targets, and a network connecting components to targets and pathways was generated using “Cytoscape”. Disease targets were sourced from the “GeneCards” database, while compound targets were retrieved from the “SwissTargetPrediction” webserver. Results A Venn diagram was used to identify 241 intersecting targets, which were subsequently analyzed for hub genes using the STRING database. Subsequently, molecular docking simulations were performed with “SwissDock” (based on AutoDock). TP53, AKT1, and STAT3 were identified as top hub genes based on degree analysis and subjected to molecular docking against PDB IDs 8DC4 (TP53), 2F7E (AKT1), and 5U5S (STAT3). Rutin exhibited the strongest binding affinity to 8DC4, with a score of −7.352 kcal/mol, surpassing all other tested ligands. To validate this interaction and assess its stability, a 150-nanosecond molecular dynamics (MD) simulation of the rutin-8DC4 complex was conducted. Conclusion This investigation offers insights into the multi-target potential of bioactive compounds, laying the groundwork for the development of novel therapeutic agents for breast cancer treatment and management.