HOME   |    PDF   |   


Title

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

 

Authors

Abdulrahman Alzahrani1, Mohammad Azhar Kamal2, Asif Hussain Akber3, Ali Abdullah Asiri4, Marui Ibrahim Shafei5, Mohammed Hadi Ghawi6, Hanan Mamdouh Alotaibi7, Qamre Alam8,*

 

Affiliation

1Department of Applied Medical Sciences, Applied College, Al-Baha University, Al-baha City, Kingdom of Saudi Arabia; 2Department of Pharmaceutics, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Alkharj 11942, Saudi Arabia; 3Central Military Laboratory and Blood Bank Department Virology Division, Prince Sultan Military Medical City, Riyadh 12233, Saudi Arabia; 4Central Military Laboratory and Blood Bank Department - Microbiology Lab Division, Prince Sultan Military Medical City, Riyadh 12233, Saudi Arabia; 5Central Military Laboratory and Blood Bank Department - Hematology Lab Division, Prince Sultan Military Medical City, Riyadh 12233, Saudi Arabia; 6Central Military Laboratory and Blood Bank Department - Hematology Lab Division, Prince Sultan Military Medical City, Riyadh 12233, Saudi Arabia; 7Central Military Laboratory and Blood Bank Department - Microbiology Lab Division, Prince Sultan Military Medical City, Riyadh 12233, Saudi Arabia; 8Molecular Genomics and Precision Medicine Department, ExpressMed Diagnostics and Research, Block, 359, Zinj, Kingdom of Bahrain; *Corresponding Author

 

Email

Abdulrahman Alzahrani - E-mail: abdulrahmanmuidh@gmail.com

Mohammad Azhar Kamal - E-mail: ma.kamal@psau.edu.sa

Asif Hussain Akber - E-mail: asif20000@gmail.com

Ali Abdullah Asiri - E-mail: ali.alfalgy78@gmail.com

Marui Ibrahim Shafei - E-mail: mshafei@psmmc.med.sa

Mohammed Hadi Ghawi - E-mail: mghawi@psmmc.med.sa

Hanan Mamdouh Alotaibi - E-mail: hmnalotaibi@psmmc.med.sa

*Qamre Alam - E-mail: alamqa2022@gmail.com

 

Article Type

Research Article

 

Date

Received June 1, 2023; Revised June 30, 2023; Accepted June 30, 2023, Published June 30, 2023

 

Abstract

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.

 

Keywords

Myeloid leukemia 1, breast cancer, virtual screening, apoptosis.    

 

Citation

Alzahrani et al. Bioinformation 19(6): 707-712 (2023)

 

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.