Protein-Ligand Binding Interactions of 4-Nitroimidazolium Salts with Breast Cancer Protein: A Computational Biology Study

Abstract

Breast cancer is the most foremost cause of the most cancer demises in women. In normal cells, BRCA1 and BRCA2 make certain the stability of DNA and also preclude hysterical cell progression. Metamorphosis of these genes is related to the expansion of hereditary breast and ovarian cancers. Bearing in mind the lacunae of consistent and prospective medications to remedy the lifetime intimidating most breast cancers, the present work has attention on molecular docking evaluation to ascertain the prospective binding sites and binding energies of 1-substituted-2-methyl-4-nitroimidazoles, nine protonated 4-nitroimidazolium cations and five aromatic carboxylate anions. Doxorubicin and vinorelbine were also docked with breast cancer protein (PDB code: 3K0K) and the protein binding sites of these standard drugs were also identified. The results exposed that among the docked 4-nitroimdazoles, 4-nitroimidazolium cations and organic anions were found efficient in binding interactions and in wrecking the protein liable towards breast cancer.