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Updated: Oct 12, 2025
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents
Khalid Hussain Wali Sait1, Mutaib Mashraqi2, Asim Abdulaziz Khogeer3
1Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia.
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.
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