Synthesis, characterization, DFT studies, and molecular docking investigation of silver nitrate complex of 5-benzimidazole carboxylic acid as targeted anticancer agents

Abstract

In this study, a silver nitrate complex of 5-benzimidazole carboxylic acid was synthesized and characterized by FT-IR and 1H NMR spectra. In addition, DFT calculations were performed using the B3LYP functional with the LanL2DZ basis set, and the experimental results were supported by comparing them with the theoretical results. Experimental vibration wavenumbers and chemical shift values were found to be quite compatible with theoretical values. To predict the chemical reactivity of this novelly synthesized Ag(I) complex, the HOMO-LUMO energy gap value and the global hardness and softness energy values were calculated. According to these energy values, it was determined that this molecule has low chemical reactivity and tends to remain chemically stable. The molecular electrostatic potential map was created, APT, Hirshfeld, and NBO charge analyses were performed, and Fukui functions were calculated to determine the electrophilic and nucleophilic regions of the synthesized complex. Electrophilic and nucleophilic regions were found to be similar in all analysis methods. The nonlinear optical property of the title complex was investigated, and it was determined that this newly synthesized complex shows very important nonlinear optical properties. Finally, molecular docking studies were performed, and significant dock scores were obtained for lung and colon cancer proteins.