Spectroscopic Characterization, DFT Studies, Molecular Docking and Cytotoxic Evaluation of 2‐(2‐Bromophenyl)‐1H‐Benzimidazole: A Potent Anti‐Breast Cancer Agent
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2025
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| author | V. S. Kunjumol S. Sumathi N. Karthik S. Jeyavijayan |
| author_facet | V. S. Kunjumol S. Sumathi N. Karthik S. Jeyavijayan V. S. Kunjumol S. Sumathi N. Karthik S. Jeyavijayan |
| collection | Wiley Open Access |
| contents | Spectroscopic Characterization, DFT Studies, Molecular Docking and Cytotoxic Evaluation of 2‐(2‐Bromophenyl)‐1H‐Benzimidazole: A Potent Anti‐Breast Cancer Agent V. S. Kunjumol S. Sumathi N. Karthik S. Jeyavijayan International Journal of Quantum Chemistry ABSTRACT The molecular properties of 2‐(2‐Bromophenyl)‐1H‐benzimidazole (BPBZ) were calculated using the DFT‐Becke‐3‐Lee‐Yang‐Parr functional and 6‐311++G(d,p) basis set. The assigned vibrational wave numbers, the observed FT‐IR and FT‐Raman spectra accord fairly well. Frontier molecular orbitals and Mulliken charges were used to examine the energy gap and charge transfer interaction of the molecule. The total, partial density of states (TDOS and PDOS) and overlap population density of states (OPDOS) spectra have been computed. Using natural bond orbital analysis (NBO), the intramolecular stabilization interactions of the molecule have been evaluated. The electrophilic and nucleophilic reactivity sites were examined by the molecular electrostatic potential surface and the Fukui function. We have established whether a chemical is suitable to be a drug by using molecular docking with estrogen sulfotransferase receptor (binding energy of −8.5 kcal/mol) and ADMET prediction. The molecule's cytotoxicity (IC 50 = 15.17 μg/mL with MCF‐7 breast cancer cell line) and antibacterial properties have been done. 10.1002/qua.70121 http://onlinelibrary.wiley.com/termsAndConditions#vor |
| doi_str_mv | 10.1002/qua.70121 |
| format | Artículo Open Access |
| id | wiley_oa_10_1002_qua_70121 |
| institution | Wiley Open Access |
| license_str_mv | http://onlinelibrary.wiley.com/termsAndConditions#vor |
| publishDate | 2025 |
| publisher | Wiley |
| record_format | wiley_oa |
| spellingShingle | Spectroscopic Characterization, DFT Studies, Molecular Docking and Cytotoxic Evaluation of 2‐(2‐Bromophenyl)‐1H‐Benzimidazole: A Potent Anti‐Breast Cancer Agent V. S. Kunjumol S. Sumathi N. Karthik S. Jeyavijayan International Journal of Quantum Chemistry Spectroscopic Characterization, DFT Studies, Molecular Docking and Cytotoxic Evaluation of 2‐(2‐Bromophenyl)‐1H‐Benzimidazole: A Potent Anti‐Breast Cancer Agent V. S. Kunjumol S. Sumathi N. Karthik S. Jeyavijayan International Journal of Quantum Chemistry ABSTRACT The molecular properties of 2‐(2‐Bromophenyl)‐1H‐benzimidazole (BPBZ) were calculated using the DFT‐Becke‐3‐Lee‐Yang‐Parr functional and 6‐311++G(d,p) basis set. The assigned vibrational wave numbers, the observed FT‐IR and FT‐Raman spectra accord fairly well. Frontier molecular orbitals and Mulliken charges were used to examine the energy gap and charge transfer interaction of the molecule. The total, partial density of states (TDOS and PDOS) and overlap population density of states (OPDOS) spectra have been computed. Using natural bond orbital analysis (NBO), the intramolecular stabilization interactions of the molecule have been evaluated. The electrophilic and nucleophilic reactivity sites were examined by the molecular electrostatic potential surface and the Fukui function. We have established whether a chemical is suitable to be a drug by using molecular docking with estrogen sulfotransferase receptor (binding energy of −8.5 kcal/mol) and ADMET prediction. The molecule's cytotoxicity (IC 50 = 15.17 μg/mL with MCF‐7 breast cancer cell line) and antibacterial properties have been done. 10.1002/qua.70121 http://onlinelibrary.wiley.com/termsAndConditions#vor |
| title | Spectroscopic Characterization, DFT Studies, Molecular Docking and Cytotoxic Evaluation of 2‐(2‐Bromophenyl)‐1H‐Benzimidazole: A Potent Anti‐Breast Cancer Agent |
| topic | International Journal of Quantum Chemistry |
| url | https://onlinelibrary.wiley.com/doi/10.1002/qua.70121 |