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Molecular docking analysis of MCL-1 inhibitors for breast cancer management

Myeloid leukemia 1 (MCL-1), a BCL-2 protein family member, acts as an anti-apoptotic protein by interacting with pro-apoptotic BCL-2 proteins. Its overexpression is frequently observed in numerous cancer types including breast cancer, and is closely linked to the initiation and progression of tumors...

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Autores principales: Abdulrahman, Alzahrani, Mohammad Azhar, Kamal, Asif Hussain, Akber, Ali Abdullah, Asiri, Marui, Ibrahim Shafei, Mohammed Hadi, Ghawi, Hanan Mamdouh, Alotaibi, Qamre, Alam
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10598365/
https://www.ncbi.nlm.nih.gov/pubmed/37885779
http://dx.doi.org/10.6026/97320630019707
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author Abdulrahman, Alzahrani
Mohammad Azhar, Kamal
Asif Hussain, Akber
Ali Abdullah, Asiri
Marui, Ibrahim Shafei
Mohammed Hadi, Ghawi
Hanan Mamdouh, Alotaibi
Qamre, Alam
author_facet Abdulrahman, Alzahrani
Mohammad Azhar, Kamal
Asif Hussain, Akber
Ali Abdullah, Asiri
Marui, Ibrahim Shafei
Mohammed Hadi, Ghawi
Hanan Mamdouh, Alotaibi
Qamre, Alam
author_sort Abdulrahman, Alzahrani
collection PubMed
description Myeloid leukemia 1 (MCL-1), a BCL-2 protein family member, acts as an anti-apoptotic protein by interacting with pro-apoptotic BCL-2 proteins. Its overexpression is frequently observed in numerous cancer types including breast cancer, and is closely linked to the initiation and progression of tumors as well as poor prognosis and resistance to therapeutic interventions. Here, a database of 3402 chemicals with established therapeutic activity against various diseases was chosen and systematically screened against the MCL-1 protein. Visual inspection and binding energy analysis revealed that the compounds OSU-03012, Raltitrexed, Ostarine (MK-2866), Dovitinib (TKI-258), and Varespladib (LY315920) had strong binding affinity for the MCL-1 protein. Notably, their binding affinity was higher than that of the control compounds. These compounds exhibited strong interactions with critical amino acid residues of the MCL-1 protein. Furthermore, these compounds shared several common amino acid residue interactions with the control compounds. These findings suggest that these compounds may be useful as MCL-1 inhibitors in the treatment of breast cancer. However, additional experimental validation is required to confirm these findings.
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spelling pubmed-105983652023-10-26 Molecular docking analysis of MCL-1 inhibitors for breast cancer management Abdulrahman, Alzahrani Mohammad Azhar, Kamal Asif Hussain, Akber Ali Abdullah, Asiri Marui, Ibrahim Shafei Mohammed Hadi, Ghawi Hanan Mamdouh, Alotaibi Qamre, Alam Bioinformation Research Article Myeloid leukemia 1 (MCL-1), a BCL-2 protein family member, acts as an anti-apoptotic protein by interacting with pro-apoptotic BCL-2 proteins. Its overexpression is frequently observed in numerous cancer types including breast cancer, and is closely linked to the initiation and progression of tumors as well as poor prognosis and resistance to therapeutic interventions. Here, a database of 3402 chemicals with established therapeutic activity against various diseases was chosen and systematically screened against the MCL-1 protein. Visual inspection and binding energy analysis revealed that the compounds OSU-03012, Raltitrexed, Ostarine (MK-2866), Dovitinib (TKI-258), and Varespladib (LY315920) had strong binding affinity for the MCL-1 protein. Notably, their binding affinity was higher than that of the control compounds. These compounds exhibited strong interactions with critical amino acid residues of the MCL-1 protein. Furthermore, these compounds shared several common amino acid residue interactions with the control compounds. These findings suggest that these compounds may be useful as MCL-1 inhibitors in the treatment of breast cancer. However, additional experimental validation is required to confirm these findings. Biomedical Informatics 2023-06-30 /pmc/articles/PMC10598365/ /pubmed/37885779 http://dx.doi.org/10.6026/97320630019707 Text en © 2023 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
Abdulrahman, Alzahrani
Mohammad Azhar, Kamal
Asif Hussain, Akber
Ali Abdullah, Asiri
Marui, Ibrahim Shafei
Mohammed Hadi, Ghawi
Hanan Mamdouh, Alotaibi
Qamre, Alam
Molecular docking analysis of MCL-1 inhibitors for breast cancer management
title Molecular docking analysis of MCL-1 inhibitors for breast cancer management
title_full Molecular docking analysis of MCL-1 inhibitors for breast cancer management
title_fullStr Molecular docking analysis of MCL-1 inhibitors for breast cancer management
title_full_unstemmed Molecular docking analysis of MCL-1 inhibitors for breast cancer management
title_short Molecular docking analysis of MCL-1 inhibitors for breast cancer management
title_sort molecular docking analysis of mcl-1 inhibitors for breast cancer management
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10598365/
https://www.ncbi.nlm.nih.gov/pubmed/37885779
http://dx.doi.org/10.6026/97320630019707
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