Please use this identifier to cite or link to this item: https://dspace.ctu.edu.vn/jspui/handle/123456789/109028
Title: Molecular docking and molecular dynamics approach to identify EGFR and HER2 receptors inhibitory effect of compounds in Zanthoxylum simulans Hance
Authors: Tran, Hoang Mai
Le, Thi Huong
Vu, Manh Ha
Nguyen, Thi Thuy
Do, Thi Hong Khanh
Bui, Thanh Tung
Keywords: Epidermal growth factor receptor
Human epithelium receptor-2
Molecular docking
Molecular dynamic simulations
Zanthoxylum simulans Hance
Issue Date: 2024
Series/Report no.: Vietnam journal of Chemitry;Vo.62, No.01 .- P.43-54
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.
URI: https://dspace.ctu.edu.vn/jspui/handle/123456789/109028
ISSN: 2525-2321
Appears in Collections:Vietnam Journal of Chemistry

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