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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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
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author Sait, Khalid Hussain Wali
Mashraqi, Mutaib
Khogeer, Asim Abdulaziz
Alzahrani, Othman
Anfinan, Nisreen M
Sait, Hesham Khalid
Almutairi, Abdulrahman
Alam, Qamre
author_facet Sait, Khalid Hussain Wali
Mashraqi, Mutaib
Khogeer, Asim Abdulaziz
Alzahrani, Othman
Anfinan, Nisreen M
Sait, Hesham Khalid
Almutairi, Abdulrahman
Alam, Qamre
author_sort Sait, Khalid Hussain Wali
collection PubMed
description 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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spelling pubmed-85734562021-11-18 Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents Sait, Khalid Hussain Wali Mashraqi, Mutaib Khogeer, Asim Abdulaziz Alzahrani, Othman Anfinan, Nisreen M Sait, Hesham Khalid Almutairi, Abdulrahman Alam, Qamre Bioinformation Research Article 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. Biomedical Informatics 2020-11-30 /pmc/articles/PMC8573456/ /pubmed/34803263 http://dx.doi.org/10.6026/97320630016882 Text en © 2020 Biomedical Informatics https://creativecommons.org/licenses/by/3.0/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.
spellingShingle Research Article
Sait, Khalid Hussain Wali
Mashraqi, Mutaib
Khogeer, Asim Abdulaziz
Alzahrani, Othman
Anfinan, Nisreen M
Sait, Hesham Khalid
Almutairi, Abdulrahman
Alam, Qamre
Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents
title Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents
title_full Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents
title_fullStr Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents
title_full_unstemmed Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents
title_short Molecular docking analysis of HER-2 inhibitor from the ZINC database as anticancer agents
title_sort molecular docking analysis of her-2 inhibitor from the zinc database as anticancer agents
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8573456/
https://www.ncbi.nlm.nih.gov/pubmed/34803263
http://dx.doi.org/10.6026/97320630016882
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