Spectroscopic characterization, DFT calculations, antimicrobial activity, and molecular docking studies of 5-methoxy-1H-benzo[d]imidazole and its Ag(I) complex

Abstract

The 5-methoxy-1H-benzo[d]imidazole (5MeOBM) and the synthesized new silver(I) complex were characterized using elemental analysis and spectroscopic methods such as ¹H NMR, FT-IR, UV–Vis and mass spectrometry. To compare the spectroscopic results and establish the molecular structures of the free ligand and its metal complex, density functional theory (DFT) computations were performed. UV–Vis spectrum analysis was performed to better understand the optical properties, and quantum chemical properties were computed theoretically utilizing HOMO and LUMO energy levels. Topological analyses were carried out using Multiwfn to identify the complex's primary binding areas and weak interactions. NBO analyses were performed in order to predict potential reactivity features and critical intramolecular interactions. Biological study of the ligand and its Ag(I) complex were tested for their in vitro antimicrobial activities. The molecular docking investigations were performed to explore the possible interaction of each compound with an antimicrobial agent. Also, molecular docking studies were carried out to learn how these compounds interact with biomolecules.