Molecular docking and molecular dynamics approach to identify EGFR and HER2 receptors inhibitory effect of compounds in Zanthoxylum simulans Hance

Abstract

Epidermal growth factor receptor (EGFR) and human epithelium receptor‐2 (HER2) are members of the epidermal growth factor receptor (EGFR/ErbB) family implicated in the development of many types of carcinoma. Zanthoxylum simulans Hance has the effect of inhibiting growth and causing the death of many types of cancer cells. In this study, the molecular docking method and molecular dynamics simulations were used to evaluate the inhibition abilities of EGFR and HER2 receptors of 120 compounds in Zanthoxylum simulans Hance. The results showed two compounds that inhibit both EGFR and HER2 targets including simulanoquinoline and 6‐acetonyldihydroavicine. Therefore, in vivo and in vitro studies of these potential compounds should be carried out to become anti‐cancer drugs in the future.