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

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dc.contributor.authorManishaen_US
dc.contributor.authorDadhich, A.S.en_US
dc.contributor.authorSen, A.en_US
dc.date.accessioned2024-11-30T11:59:21Z
dc.date.available2024-11-30T11:59:21Z
dc.date.issued2023-09
dc.description.abstractAim: 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.en_US
dc.identifier.affiliationsDepartment of Chemistry, GITAM School of Science, GITAM (Deemed to be University), Visakhapatnam-530 045, Indiaen_US
dc.identifier.affiliationsDepartment of Chemistry, GITAM School of Science, GITAM (Deemed to be University), Visakhapatnam-530 045, Indiaen_US
dc.identifier.affiliationsDepartment of Chemistry, GITAM School of Science, GITAM (Deemed to be University), Visakhapatnam-530 045, Indiaen_US
dc.identifier.citationManisha, Dadhich A.S., Sen A.. In-silico molecular docking study to investigate the disinfection performance of barium ferrate towards Vibrio species isolated from aquaculture wastewater. Journal of Environmental Biology. 2023 Sept; 44(5): 676-681en_US
dc.identifier.issn0254-8704
dc.identifier.issn2394-0379
dc.identifier.placeIndiaen_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/238463
dc.languageenen_US
dc.publisherTriveni Enterprisesen_US
dc.relation.issuenumber5en_US
dc.relation.volume44en_US
dc.source.urihttps://doi.org/10.22438/jeb/44/5/MRN-4052en_US
dc.subjectBarium ferrateen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectMolecular dockingen_US
dc.subjectVibrio speciesen_US
dc.subjectWastewater disinfectant.en_US
dc.titleIn-silico molecular docking study to investigate the disinfection performance of barium ferrate towards Vibrio species isolated from aquaculture wastewateren_US
dc.typeJournal Articleen_US
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