posted on 2021-04-06, 15:05authored byMichael
Rogo Opata, Andreas Dreuw
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, excited-state 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 excited-state 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.