In-silico molecular docking study to investigate the disinfection performance of barium ferrate towards Vibrio species isolated from aquaculture wastewater

Abstract

Aim: The aim of the present study was to evaluate the disinfection performance of barium ferrate towards Vibrio species isolated from aquaculture wastewater and comparison with potassium ferrate via molecular docking study. Methodology: The experiments were conducted on Vibrio species isolated from aquaculture wastewater. The barium ferrate dose as Fe(VI) for the treatment ranged from 3.68 to 22.08 mg l-1, respectively. The contact time for the experiment varied from 10 to 60 min. The disinfection performance was calculated by the plate count method. The experimental study was also modeled with density functional theory (DFT) studies. Results: Barium ferrate showed effective disinfection against Vibrio species. A dose of 18.4 mg l-1 Fe(VI) was sufficient for complete disinfection of Vibrio species in 50 min. The initial plate count of 33000 per 100 ml was determined by the CFU method decreased to 0 per 100 ml. The docking study revealed that the binding energy for the interaction of barium ferrate with the Vibrio cholera bacterial protein was-49.71 kcal mol-1. Interpretation: Barium ferrate, a green chemical, thoroughly disinfects Vibrio species without producing harmful by-products, making barium ferrate a suitable disinfectant for aquaculture wastewater treatment. Key words: Barium ferrate, Density Functional Theory, Molecular docking, Vibrio species, Wastewater disinfectant.