Exploring the anti-cancer properties of Carissa carandas 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 Carissa carandas, 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 C. carandas, 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 C. carandas 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 C. carandas 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 C. carandas 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.