Main Article Content
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.
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Copyright (c) 2022 Asian Journal of Organic & Medicinal Chemistry
This work is licensed under a Creative Commons Attribution 4.0 International License.
References
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X.L. Xu, J. Wang, C.L. Yu, W. Chen, Y.C. Li, Y. Li, H.B. Zhang and X.D. Yang, Synthesis and Cytotoxic Activity of Novel 1-((Indol-3-yl)-methyl)-1H-imidazolium salts, Bioorg. Med. Chem. Lett., 24, 4926 (2014);https://doi.org/10.1016/j.bmcl.2014.09.045
D. Satheesh, A. Rajendran, R. Saravanan, S. Kannan and K. Chithra, An Efficient Room Temperature Synthesis of N1 -(4-Substituted benzyl)-2-methyl-4-nitro-1H-imidazoles and N1-Butyl-2-methyl-4-nitro-1H-imidazoles, Iran. J. Org. Chem., 10, 2325 (2018).
D. Satheesh, A. Rajendran, K. Chithra and R. Saravanan, Synthesis of Some New Protic N1-Benzyl/Butyl-2-methyl-4-nitro-1H-imidazol-3-ium salts with 3,5-Diaminobenzoate, 3,5-Dinitrobenzoate, (E)-3-(4-Hydroxy-3-methoxyphenyl)acrylate and 2-Carboxy-5-nitrobenzoate as Organic Anions, Results Chem., 2, 100033 (2020); https://doi.org/10.1016/j.rechem.2020.100033
D. Satheesh, A. Rajendran, K. Chithra and R. Saravanan, Synthesis and Antimicrobial Evaluation of N1-Benzyl/butyl-2-methyl-4-nitro-3-imidazolium 3¢-chloroperoxy Benzoates, Chem. Data Coll., 28, 100406 (2020); https://doi.org/10.1016/j.cdc.2020.100406
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Structure of Vinorelbine, https://pubchem.ncbi.nlm.nih.gov/compound/Vinorelbine#section=Structures.
S.J. Campbell, R.A. Edwards and J.N. Glover, Comparison of the Structures and Peptide Binding Specificities of the BRCT Domains of MDC1 and BRCA1, Structure, 18, 167 (2010); https://doi.org/10.1016/j.str.2009.12.008
S. Salentin, S. Schreiber, V.J. Haupt, M.F. Adasme and M. Schroeder, PLIP: Fully Automated Protein–Ligand Interaction Profiler, Nucleic Acids Res., 43(W1), W443 (2015); https://doi.org/10.1093/nar/gkv315
D. Satheesh, A. Rajendran and K. Chithra, Protein-Ligand Binding Interactions of Imidazolium Salts with SARS CoV-2, Heliyon, 6, e05544 (2020); https://doi.org/10.1016/j.heliyon.2020.e05544