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      Oxidation of sulfonamide micropollutants by versatile peroxidase from Bjerkandera adusta Translated title: Oxidación de microcontaminantes sulfonamidas mediante la peroxidasa versátil de Bjerkandera adusta

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          Abstract

          ABSTRACT The oxidation of five sulfonamide antibiotics by the versatile peroxidase (VP, EC. 1.11.1.16) from Bjerkandera adusta was quantitatively assessed. The biocatalytic activity of the enzyme was studied by assaying different reaction conditions. Conversion levels were higher than 90 % for all five sulfonamide antibiotics in the model reaction system. In addition, the enzyme performance was also studied in treated wastewater effluents, where three sulfonamide antibiotics were oxidized at a higher level (greater than 85 % oxidation) and two were oxidized at a lower level (up to 50 %). The identified reaction products for two antibiotics, sulfasalazine, and sulfamethoxazole, showed higher antimicrobial activity than the parental compounds. Docking analyses exhibited that the reaction products interacted with the catalytic pocket of the dihydropteroate synthase from Escherichia coli, similar to the parental antibiotics. Though the oxidation is carried out at high velocity and conversion rates, the application of VP in the enzymatic oxidation technology of sulfonamide antibiotics must overcome the production of more toxic products.

          Translated abstract

          RESUMEN La oxidación de cinco antibióticos de sulfonamida por la peroxidasa versátil (VP, EC. 1.11.1.16) de Bjerkandera adusta fue evaluada cuantitativamente. La actividad biocatalítica de la enzima se estudió ensayando diferentes condiciones de reacción. Los niveles de conversión fueron superiores al 90 % para los cinco antibióticos de sulfonamida en el sistema de reacción modelo. Además, el desempeño de la enzima también se estudió en efluentes de aguas residuales tratadas, donde tres antibióticos sulfonamidas se oxidaron a un nivel más alto (oxidación superior al 85 %) y dos se oxidaron a un nivel más bajo (hasta 50 %). Los productos de reacción identificados para sulfasalazina y sulfametoxazol tienen mayor actividad antimicrobiana que los compuestos parentales. Los análisis de acoplamiento molecular mostraron que los productos de reacción interactuaban con el sitio catalítico de la dihidropteroato sintasa de Escherichia coli, de la misma manera que los antibióticos parentales. Aunque la oxidación se llevó a cabo a alta velocidad y altas tasas de conversión, la aplicación de la PV en la tecnología de oxidación enzimática de antibióticos de sulfonamida debe evitar la producción de productos más tóxicos.

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          AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility.

          We describe the testing and release of AutoDock4 and the accompanying graphical user interface AutoDockTools. AutoDock4 incorporates limited flexibility in the receptor. Several tests are reported here, including a redocking experiment with 188 diverse ligand-protein complexes and a cross-docking experiment using flexible sidechains in 87 HIV protease complexes. We also report its utility in analysis of covalently bound ligands, using both a grid-based docking method and a modification of the flexible sidechain technique. (c) 2009 Wiley Periodicals, Inc.
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            Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

            Background The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible, high quality rendering, and a powerful plugin architecture. Typical uses include building molecular structures, formatting input files, and analyzing output of a wide variety of computational chemistry packages. By using the CML file format as its native document type, Avogadro seeks to enhance the semantic accessibility of chemical data types. Results The work presented here details the Avogadro library, which is a framework providing a code library and application programming interface (API) with three-dimensional visualization capabilities; and has direct applications to research and education in the fields of chemistry, physics, materials science, and biology. The Avogadro application provides a rich graphical interface using dynamically loaded plugins through the library itself. The application and library can each be extended by implementing a plugin module in C++ or Python to explore different visualization techniques, build/manipulate molecular structures, and interact with other programs. We describe some example extensions, one which uses a genetic algorithm to find stable crystal structures, and one which interfaces with the PackMol program to create packed, solvated structures for molecular dynamics simulations. The 1.0 release series of Avogadro is the main focus of the results discussed here. Conclusions Avogadro offers a semantic chemical builder and platform for visualization and analysis. For users, it offers an easy-to-use builder, integrated support for downloading from common databases such as PubChem and the Protein Data Bank, extracting chemical data from a wide variety of formats, including computational chemistry output, and native, semantic support for the CML file format. For developers, it can be easily extended via a powerful plugin mechanism to support new features in organic chemistry, inorganic complexes, drug design, materials, biomolecules, and simulations. Avogadro is freely available under an open-source license from http://avogadro.openmolecules.net.
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              LigPlot+: multiple ligand-protein interaction diagrams for drug discovery.

              We describe a graphical system for automatically generating multiple 2D diagrams of ligand-protein interactions from 3D coordinates. The diagrams portray the hydrogen-bond interaction patterns and hydrophobic contacts between the ligand(s) and the main-chain or side-chain elements of the protein. The system is able to plot, in the same orientation, related sets of ligand-protein interactions. This facilitates popular research tasks, such as analyzing a series of small molecules binding to the same protein target, a single ligand binding to homologous proteins, or the completely general case where both protein and ligand change.
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                Author and article information

                Journal
                rica
                Revista internacional de contaminación ambiental
                Rev. Int. Contam. Ambient
                Universidad Nacional Autónoma de México, Centro de Ciencias de la Atmósfera (Ciudad de México, Ciudad de México, Mexico )
                0188-4999
                2022
                : 38
                : 54390
                Affiliations
                [1] orgnameBenemérita Universidad Autónoma de Puebla orgdiv1Instituto de Ciencias Mexico
                [2] Ciudad de México orgnameInstituto Mexicano del Seguro Social orgdiv1Centro Médico Nacional Siglo XXI orgdiv2Hospital de Especialidades Mexico
                Article
                S0188-49992022000100129 S0188-4999(22)03800000129
                10.20937/rica.54390
                8606ef69-d610-40c0-9ad6-96548ef88cb1

                This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

                History
                : 01 October 2021
                : 01 April 2021
                Page count
                Figures: 0, Tables: 0, Equations: 0, References: 39, Pages: 0
                Product

                SciELO Mexico

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                antibiotic degradation,diseño central compuesto,degradación de antibióticos,agua residual,contaminación por antibióticos,central composite design,residual treated water,antibiotic pollution

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