Embelin, a natural product isolated from Embelia ribes, is a promising small-molecular drug for photodynamic anticancer therapy. Using modern quantum chemical methodology, embelin is shown to possess a versatile photochemistry comprising the capability of singlet oxygen generation, excitedstate proton transfer, and oxidation. In particular, the detailed molecular mechanisms of singlet oxygen generation and proton transfer upon excitation are studied in great detail. While excitedstate proton transfer can damage the protein itself, it also mediates intersystem crossing along its reaction pathway, thus facilitating singlet oxygen generation. When embelin is bound to proteins, all these processes can lead to protein damage and the desired phototoxicity.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.