Title

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

Authors

Khalid Hussain Wali Sait¹, Mutaib Mashraqi², Asim Abdulaziz Khogeer³, Othman Alzahrani^4,5, Nisrin Anfinan⁶, Hesham Khalid Sait⁷, Abdulrahman Almutairi⁸, Qamre Alam^9*

Affiliation

¹Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia; ²Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi Arabia; ³Medical Molecular Genetics, General Directorate of Health Affairs Makkah Region, Ministry of Health (MOH), Saudi Arbia; ⁴Department of Biology, Faculty of Science, University of Tabuk, Tabuk 71491, Saudi Arabia; ⁵Genome and Biotechnology Unit, Faculty of Sciences, University of Tabuk, Tabuk 71491, Saudi Arabia; ⁶Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia; ⁷Department of Obstetrics and Gynecology, Gynecology Oncology Unite, Faculty of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia; ⁸Department of Pathology and Laboratory Medicine, King Abdulaziz Medical City,Ministry of National Guard Health Affairs (MNGHA), Riyadh, Saudi Arabia; ⁹Medical 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

Email

*Corresponding author: Qamre Alam-E-mail: qamar.alam1@gmail.com

Article Type

Research Article

Date

Received October 6, 2020; Revised October 21, 2020; Accepted October 21, 2020; Published November 30, 2020

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

Human epidermal growth factor, Breast cancer, Drug development, Lapatinib.

Citation

Akshayaa et al. Bioinformation 16(11): 882-887 (2020)

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.