Spectroscopic, computational, docking, and cytotoxicity studies on 5-chlorobenzimidazole as a Potent anti-breast cancer agent

Abstract

Benzimidazole derivatives are an important family of drugs because of their biological characteristics and potential for cytotoxicity. In this study, 5-chlorobenzimidazole (5CBZ) computations were performed utilizing the 6-311++G(d,p) basis set and the B3LYP approach. The fundamental frequencies as well as geometric optimization have been determined. The molecule's computed and observed FT-Raman, FTIR, and UV-vis spectra have been compared. Using the charge density distributions that might be correlated to the biological response, the energy gap among HOMO-LUMO and molecule electrostatic potentials has been shown. The overlap population (OPDOS), partial (PDOS), and total (TDOS) densities of states are used to study molecular orbital contributions. Natural Bond Orbital Analysis (NBO) has been utilized to explore numerous inter and intramolecular interactions. Molecular atomic charges have been explored using the Fukui function and Mulliken analysis. The ¹H and ¹³C NMR chemical shifts were calculated with the gauge-independent atomic orbital (GIAO) technique. The likeness of the molecule as drugs has been revealed using molecular docking and ADMET prediction. Further research has been done on the molecule's cytotoxicity and antibacterial properties. Finally, we have identified that the molecule is a favorable pharmacological candidate for anti-breast cancer effects.