Anti-quorum sensing activity in a PA01 of benzimidazolium salts: electronic, spectral and structural investigations as theoretical approach.

Quorum sensing (QS) is a system used in the expression of virulence factors by many pathogenic bacteria, and blockage of the system is seen as a new and effective strategy in combating with resistant bacteria. The inhibition effects of two benzimidazolium salts, namely 1-(2-methylbenzonitrile)-3-benzylbenzimidazolium bromide () and 1-(-methylphthalimide)-3-(4-methylbenzyl)benzimidazolium bromide (), on quorum sensing-related virulence factors such as pyocyanin, elastase, biofilm formation and swarming motility, which is an opportunistic pathogen a PA01, were investigated in this study. The results show that the compound has a significant inhibition on biofilm formation with 94%. Furthermore, the compounds and reduced swarming motility by 64-69% as well as pyocyanin production by 49-64% in a PA01 without preventing bacterial growth in the tested concentrations. HF, B3LYP and M06-2X methods were used with 3-21 g, 6-31 g, sdd basis sets to compare the chemical activity of the compounds. Theoretically, H NMR, C NMR and Infrared spectra of the compounds were calculated in the HF/6-31++g basis set. The biological activities of the relative compounds were theoretically studied against cancer proteins. Crystal structure of the BRCT repeat region from the breast cancer associated protein, ID: 1JNX, crystal structure of liver cancer protein, ID: 3WZE and crystal structure of lung cancer protein, ID: 5ZMA, were compared. In the docking studies, the best result was obtained with compound against the lung cancer cell with a docking score parameter of -5.85.Communicated by Ramaswamy H. Sarma.