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

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Tran Manh Hoang , Lê Thị Thanh Hương , Vu Manh Ha , Nguyễn Thị Thủy , Do Thi Hong Khanh , Bùi Thanh Tùng ·

YOU? · · 2024 · Open Access · · DOI: https://doi.org/10.1002/vjch.202300065

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.

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Epidermal Growth Factor Receptor

Computational Biology

Concepts

Epidermal growth factor receptor Receptor Docking (animal) In vivo In vitro ErbB Zanthoxylum Human Epidermal Growth Factor Receptor 2 Biology Chemistry Computational biology Pharmacology Biochemistry Cancer Medicine Genetics Botany Breast cancer Nursing

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Type: article
Language: en
Landing Page: https://doi.org/10.1002/vjch.202300065
PDF: https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/vjch.202300065
OA Status: bronze
Cited By: 2
References: 39
Related Works: 10
OpenAlex ID: https://openalex.org/W4392390554

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DOI: https://doi.org/10.1002/vjch.202300065

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

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Type: article

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Language: en

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Publication year: 2024

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Publication date: 2024-02-01

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Authors: Tran Manh Hoang, Lê Thị Thanh Hương, Vu Manh Ha, Nguyễn Thị Thủy, Do Thi Hong Khanh, Bùi Thanh Tùng

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Landing page: https://doi.org/10.1002/vjch.202300065

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Concepts: Epidermal growth factor receptor, Receptor, Docking (animal), In vivo, In vitro, ErbB, Zanthoxylum, Human Epidermal Growth Factor Receptor 2, Biology, Chemistry, Computational biology, Pharmacology, Biochemistry, Cancer, Medicine, Genetics, Botany, Breast cancer, Nursing

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Cited by: 2

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publication_date	2024-02-01
publication_year	2024
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