Investigating Anticancer Properties of Artemisia annua in Human Pancreatic Cancer Cells: Insights from Network Pharmacology, Molecular Docking, Dynamics Simulations, and Experimental Testing

This study examines the bioactive compounds of Artemisia annua (A. annua) and their therapeutic potential in treating Prostate Cancer (PC) through network pharmacology, bioinformatics, and in vitro validation. It screened 126 bioactive principles from the TCMSP database and then reduced them to 22 based on drug-likeness, oral bioavailability, and permeability. The subsequent screening yielded 396 biological targets, with possible duplicates eliminated, and further reduced to 72 putative targets. The comparative analysis with 14,146 PC-related genes resulted in the identification of 62 common targets. Network analysis highlighted three major compounds, Kaempferol, Sitosterol, and Quercetin, which interact with these targets. Molecular docking indicated strong binding affinities of Kaempferol to key hub genes EGFR, MMP9, and GSK3B (Vina scores:-8.4,-9.0,-7.7) that were further supported by stable interactions in molecular dynamics simulations. In vitro studies indicated that the ethanol-DCM extract of A. annua exhibited statistically significant cytotoxic effects on PANC-1 cells. Cell viability assays showed dose-and time-dependent inhibition after 48 hours of treatment. Migration and invasion assays showed a significant reduction in cell movement across transwell membranes at 60 mu g/mL (p < 0.01) and 120 <mu>g/mL (p < 0.001). Invasiveness was also significantly suppressed at 60 <mu>g/mL (p < 0.01) and 120 <mu>g/mL (p < 0.001), indicating anti-metastatic potential.