Exploring the anti-cancer properties of <i>Carissa carandas</i> as a multi-targeted approach against breast cancer

The escalating incidence of breast cancer globally presents a formidable challenge within oncology. Our research pursued an examination of the anti-cancer potential of <i>Carissa carandas</i>, a shrub traditionally used for medicinal purposes and known for its composition of vital nutrients and phytochemicals. We employed a network pharmacology strategy combined with molecular docking and molecular dynamics simulations to elucidate the intricate relationships between the phytochemical constituents of <i>C. carandas</i>, critical breast cancer proteins, and associated signaling pathways. The study highlighted a complex network of protein interactions, identifying AKT1, HIF1A, PTGS2, and GSK3B as key nodes within this network. These proteins are engaged by numerous investigated compounds from <i>C. carandas</i> and are fundamental in modulating crucial signaling pathways such as those involving Estrogen, HIF-1, Prolactin, VEGF, and Th17 cell differentiation—each of which plays a recognized role in breast cancer progression, affecting tumor growth, proliferation, and metastatic potential. Our analysis suggests that the phytochemicals in <i>C. carandas</i> may exert anti-cancer activity by synergistically modulating these pathways, highlighting the benefit of multi-targeted therapeutic approaches over single-targeted ones. In summary, through the application of advanced network pharmacology, molecular docking, MD simulations, and MM/PBSA analysis, our study offers a detailed exploration of the potential mechanisms by which <i>C. carandas</i> may exert anti-cancer effects. This sets a foundation for further in-depth experimental and clinical trials to validate these mechanisms and support the advancement of novel plant-derived therapeutic options towards breast cancer, with the possibility of significantly advancing the therapeutic options for this prevalent disease.