Theoretical insight into the antioxidant, electronic and anticancer behaviour of simmondsin

Abstract

Simmondsin is a type of flavonoid it belongs to the group of flavan-3-ols (or simply flavanols (phenols). Phenolic compounds are known as antioxidants. In this study, we explain simmondsin’s antioxidant mechanism and investigate it to determine if it can be used as an anticancer therapeutic agent or not. Our results show that simmondsin is a very strong antioxidant that prefers hydrogen atom transfer (HAT) mechanism and can be benefited as an anticancer therapeutic agent. Hence, it can be used in cancer drugs to decrease the harmful effects of cancer cure.