Optical signatures of cisplatin assembled with curcuminoids: Theoretical simulations to develop novel anticancer prodrugs

Curcuma derivatives are widely used as natural pigments in the food industry. Recent biological studies demonstrated that one of its major components, curcuminoids, might also positively impact human health. Herein, we use theoretical tools to combine cisplatin, the golden standard of chemotherapy, to curcuminoid analogues that have previously shown anticancer properties. Our goal is to rationalize the design of a series of prodrugs prone to be photo-activated by visible light. The simulations performed in this contribution disclose two novel complexes absorbing in the first phototherapeutic window, i.e., in the 600–800 nm domain. The optimizations of these structures within the framework of photoactivated chemotherapy are discussed.