Anticancer potential of Thalassia hemprichii bioactive compounds against breast cancer with insights from molecular docking and network pharmacology

Breast cancer is the most common cancer among women globally, where advancements in screening and treatment have significantly raised survival rates. The present investigation aims to identify the bioactive metabolites from Thalassia hemprichii and elucidate their mechanism through an integrated in vitro and in silico molecular docking approach. The crude extract has 27.2 mg GAE/g and 23.9 QE/g of phenolic and flavonoid content as revealed by preliminary phytochemical screening, which signifies and contributes better antioxidant properties. The anticancer assays demonstrated a significant reduction in the viability of breast cancer cell lines (MCF-7), with IC₅₀ values (35.86 μg/ml) indicating anticancer property. Mass spectroscopy data indicate the presence of 11 compounds, and these identified compounds demonstrate promising absorption and bioavailability scores based on Lipinski's rules. Molecular docking studies suggested the high binding affinity of Betulin with key cancer-related proteins (e.g., −9.28 kcal/mol with STAT3), highlighting its potential as a lead compound in breast cancer drug development. The pharmacological network is moderately significant and interacts with target proteins STAT3, SRC, EGFR, ESR1, HSP90AA1, HSP90AB2, PTGS2, GSK3B, MMP9, and CCND1. This research emphasizes the network pharmacology with in silico docking and in vitro assay validation to facilitate a comprehensive perspective of T. hemprichii extract against breast cancer with compound–target–pathway interrelations, indicating T. hemprichii as a possible multitargeting drug for breast cancer. Although these results show promise for seagrass as a potential therapeutic nutraceutical, further in vivo studies are important to understand the underlying molecular mechanisms in human metabolism.