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

Khalid Hussain Wali Sait; Mutaib Mashraqi; Asim Abdulaziz Khogeer; Othman Alzahrani; Nisreen M Anfinan; Hesham Khalid Sait; Abdulrahman Almutairi; Qamre Alam

doi:10.6026/97320630016882

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

Bioinformation. 2020 Nov 30;16(11):882-887. doi: 10.6026/97320630016882. eCollection 2020.

Authors

Khalid Hussain Wali Sait¹, Mutaib Mashraqi², Asim Abdulaziz Khogeer³, Othman Alzahrani^{4

5}, Nisreen M Anfinan¹, Hesham Khalid Sait¹, Abdulrahman Almutairi⁶, Qamre Alam⁷

Affiliations

¹ Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia.
² Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi Arabia.
³ Medical Molecular Genetics, General Directorate of Health Affairs Makkah Region, Ministry of Health (MOH), Saudi Arbia.
⁴ Department of Biology, Faculty of Science, University of Tabuk, Tabuk 71491, Saudi Arabia.
⁵ Genome and Biotechnology Unit, Faculty of Sciences, University of Tabuk, Tabuk 71491, Saudi Arabia.
⁶ Department of Pathology and Laboratory Medicine, King Abdulaziz Medical City,Ministry of National Guard Health Affairs (MNGHA), Riyadh, Saudi Arabia.
⁷ Medical Genomics Research Department, King Abdullah International Medical Research Center (KAIMRC), King Saud bin Abdulaziz University for Health Sciences, Ministry of National Guard Health Affairs (MNGHA), Riyadh, 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.

Keywords: Breast cancer; Drug development; Human epidermal growth factor; Lapatinib.