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

Authors :: Sait KHW
Mashraqi M
Khogeer AA
Alzahrani O
Anfinan NM
Sait HK
Almutairi A
Alam Q
Source :: Bioinformation [Bioinformation] 2020 Nov 30; Vol. 16 (11), pp. 882-887. Date of Electronic Publication: 2020 Nov 30 (Print Publication: 2020).
Publication Year :: 2020
Abstract: 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.<br />Competing Interests: None<br /> (© 2020 Biomedical Informatics.)

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