Polypyridyl Coordinated Re(I) complexes for human tenascin-C (TNC) as an Antibreast Cancer Agent: An Intuition from Molecular Modeling and Simulations

Abstract

Breast cancer continues to be the biggest cause of mortality for women worldwide, taking the lives of millions each year. As a result, scientists are now exploring the possibility of metal-based complexes as anticancer therapies. Notwithstanding, polypyridyl coordinated Re(I) complexes have demonstrated tremendous promise as cancer-fighting medications. Therefore, the intent of this research is to investigate theoretically the spectral properties, compute density functional theory (DFT), and simulate molecular docking of polypyridyl coordinated Re(I) complexes containing functionalized 2,2′-bipyridine N,N′-donor bidentate ligands: 5,5′-DiMBpy coordinated in (1a), 4,4′-DiMBpy coordinated in (2a), and 4,4′-DiMoxBp coordinated in (3a) for cancer therapy application. Intriguingly, the complex Re(2a) achieved the greatest MolDock score and H-bond energy following interactions with the target receptors utilized, followed by Re(1a) and Re(3), respectively. Thus elucidating the studied compounds to be efficient in the mitigation of breast cancer.

Keywords:

• Bipyridine ligands
• cancer
• DFT
• molecular docking
• rhenium(I) complexes

Acknowledgements

We would like to thank the national Research Foundation (Grant No: 129468), Tshwane University of Technology, University of the Free State, South Africa, for institutional and financial support

Disclosure statement

All authors declare zero financial or inter-personal conflict of interest that could have influenced the research work or results reported in this research paper. No potential conflict of interest was reported by the author(s).

Author contributions

Lehlohonolo Moherane: Project conceptualization, design, and supervision. Hitler Louis: Writing, results extraction, analysis, and manuscript first draft. Ernest. E. Ekereke, and Ernest C. Agwamba and Hendrik G. Visser: Manuscript revision, review, and proofreading, Writing, editing, and analysis. Innocent Benjamin, Uwem O. Edet and Amanda-Lee E. Manicum: Writing, editing, analysis, resources, review, and editing.

Additional information

Funding

This work was supported by The national Research Foundation [Grant No: 129468].