Insights into the Therapeutic Targets and Molecular Mechanisms of Against Colorectal Cancer: An Integrated Approach Combining Network Pharmacology, Molecular Docking and Dynamics Simulation.

This study presents a novel and comprehensive investigation into the anti-colorectal cancer (CRC) effects and underlying mechanisms of () using an integrated approach combining network pharmacology, molecular docking and molecular dynamics simulation. Using an integrated approach, six bioactive compounds and 40 potential targets were identified. A compound-target network was constructed, and enrichment analysis was performed to explore the key pathways influenced by . Molecular docking analysis was used to evaluate the binding interactions between the identified compounds and key CRC-related targets (AKT1, PGR, MMP9, and PTGS2). Furthermore, molecular dynamics simulation was utilized to confirm the stability and reliability of these interactions. The study found that exhibits strong anticancer potential, particularly through major compounds such as β-ionone, 1-octanol, isorhamnetin, 2-hexenal, propionic acid, and quercetin. Molecular docking revealed favorable binding interactions between these compounds and key CRC targets, with quercetin and isorhamnetin showing the highest binding affinities. Additionally, molecular dynamics simulations validated the stability of these interactions, reinforcing their therapeutic relevance. This study provides valuable insights into the pharmacological mechanisms of against CRC, highlighting its potential as a natural anticancer agent. These findings pave the way for future clinical studies to validate the efficacy and safety of E. sativa and its bioactive compounds, potentially contributing to the development of novel, plant-based therapeutic strategies for CRC treatment.