Spectroscopic, Computational, Docking and Cytotoxicity Studies on 2-(2-Chlorophenyl)benzimidazole as a Potent Anti-breast Cancer Agent

Abstract

The 2-(2-Chlorophenyl)benzimidazole (CPBZ) vibrational assignments were performed using FT-IR and FT-Raman spectroscopy. The ideal geometrical parameters, IR intensity, and Raman activity of the vibrational bands of CPBZ were determined using the B3LYP functional and 6-311++G(d,p) level of theory, and the findings are compared with experimental findings. To comprehend the charge distribution within the molecule, the Mulliken charges, HOMO-LUMO energies, and molecular electrostatic potential (MEP) are computed. The molecular orbital contributions were evaluated using the total density of states (TDOS). To assess the electronic charge on each atom and the bond order between a pair of atoms, studies on the natural bond orbital (NBO) and the Fukui function were all examined. The 1H and 13C NMR chemical shifts were calculated using gauge-independent atomic orbital (GIAO). The structure and bioactivity of the molecule were validated by the docking research of CPBZ with the breast cancer inhibitors 1A28, 1ERE, 1AQU, and 1M17. The molecule's drug applicability has been determined by using ADMET prediction. Additional research has been done on the molecule's cytotoxicity and antibacterial properties. Ultimately, it appears that CPBZ has promise as a pharmacological option for treating breast cancer.