Theoretical study on photophysical and photosensitive properties of aloe emodin

Aloe emodin (AE) is a naturally occurring anthraquinone derivative, which exhibits multiple biological activities, including phototoxicity. To gain deeper insights into the phototoxic mechanisms of AE, we investigated the photophysical and photosensitive properties of the compound by means of quantum chemical calculations. The results indicate that AE in triplet excited state can not bring direct photo-oxidative damage to DNA or RNA bases, whereas it can generate reactive oxygen species (ROS, e.g. 1O2, O2−) through energy transfer or electron transfer, which could be responsible for the phototoxicity of AE.