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.