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

Autor:	Abdulrahman A; Department of Applied Medical Sciences, Applied College, Al-Baha University, Al-baha City, Kingdom of Saudi Arabia., Mohammad Azhar K; Department of Pharmaceutics, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Alkharj 11942, Saudi Arabia., Asif Hussain A; Central Military Laboratory and Blood Bank Department - Virology Division, Prince Sultan Military Medical City, Riyadh 12233, Saudi Arabia., Ali Abdullah A; Central Military Laboratory and Blood Bank Department - Microbiology Lab Division, Prince Sultan Military Medical City, Riyadh 12233, Saudi Arabia., Marui IS; Central Military Laboratory and Blood Bank Department - Hematology Lab Division, Prince Sultan Military Medical City, Riyadh 12233, Saudi Arabia., Mohammed Hadi G; Central Military Laboratory and Blood Bank Department - Hematology Lab Division, Prince Sultan Military Medical City, Riyadh 12233, Saudi Arabia., Hanan Mamdouh A; Central Military Laboratory and Blood Bank Department - Microbiology Lab Division, Prince Sultan Military Medical City, Riyadh 12233, Saudi Arabia., Qamre A; Molecular Genomics and Precision Medicine Department, ExpressMed Diagnostics and Research, Block, 359, Zinj, Kingdom of Bahrain.
Jazyk:	angličtina
Zdroj:	Bioinformation [Bioinformation] 2023 Jun 30; Vol. 19 (6), pp. 707-712. Date of Electronic Publication: 2023 Jun 30 (Print Publication: 2023).
DOI:	10.6026/97320630019707
Abstrakt:	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. Competing Interests: The authors declare no competing interests. (© 2023 Biomedical Informatics.)
Databáze:	MEDLINE
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