Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents

The human epidermal growth factor (HER2) is a transmembrane receptor that is highly expressed in breast cancer and in different other cancers. Therefore, it is of interest to identify the new HER2 inhibitors from a selected 300 compounds in the ZINC database. The top two hit compounds (ZINC000014780...

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Detalles Bibliográficos
Autores principales: Sait, Khalid Hussain Wali, Mashraqi, Mutaib, Khogeer, Asim Abdulaziz, Alzahrani, Othman, Anfinan, Nisreen M, Sait, Hesham Khalid, Almutairi, Abdulrahman, Alam, Qamre
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2020
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8573456/
https://www.ncbi.nlm.nih.gov/pubmed/34803263
http://dx.doi.org/10.6026/97320630016882
Descripción
Sumario:The human epidermal growth factor (HER2) is a transmembrane receptor that is highly expressed in breast cancer and in different other cancers. Therefore, it is of interest to identify the new HER2 inhibitors from a selected 300 compounds in the ZINC database. The top two hit compounds (ZINC000014780728 (-11.0 kcal/mol) and ZINC000014762512 (-10.8 kcal/mol)) showed a high affinity with HER2 relative to the reference compound (lapatinib (-10.2 kcal/mol)) for further consideration.

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