Epidermal growthfactor 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. | Received 24 February 2023 Revised 22 May 2023 Accepted 25 May 2023 DOI RESEARCH ARTICLE Molecular docking and molecular dynamics approach to identify EGFR and HER2 receptors inhibitory effect of compounds in Zanthoxylum simulans Hance Tran Hoang Mai1 Le Thi Huong1 Vu Manh Ha2 Nguyen Thi Thuy1 Do Thi Hong Khanh1 Bui Thanh Tung1 1 Department of Pharmacology VNU University of Medicine and Pharmacy Vietnam National Abstract University Hanoi Hanoi Vietnam Epidermal growth factor receptor EGFR and human epithelium receptor-2 HER2 2 Faculty of Pharmacy Phenikaa University are members of the epidermal growth factor receptor EGFR ErbB family impli- Hanoi Vietnam cated 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 Correspondence Bui Thanh Tung Department of Pharmacology cancer cells. In this study the molecular docking method and molecular dynamics VNU University of Medicine and Pharmacy simulations were used to evaluate the inhibition abilities of EGFR and HER2 recep- Vietnam National University Hanoi 506 Y1 tors of 120 compounds in Zanthoxylum simulans Hance. The results showed two Building 144 Xuan Thuy Cau Giay Hanoi Vietnam. compounds that inhibit both EGFR and HER2 targets including simulanoquino- Email tungasia82@ line 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 Funding information future. University of Medicine and Pharmacy Vietnam National University Hanoi Grant Award Number KEYWORDS epidermal growth factor receptor human epithelium receptor-2 molecular docking molecular dynamic simulations Zanthoxylum simulans Hance 1 INTRODUCTION is to screen potential compounds that inhibit these two receptors contributing to the development of new safe Currently cancer is one of the most popular diseases and and effective cancer
