Reactive Molecular Dynamics Simulation on Degradation of Tetracycline Antibiotics Treated by Cold Atmospheric Plasmas
The abuse of tetracycline antibiotics (TCs) has caused serious environmental pollution and risks to public health. Degradation of TCs by cold atmospheric plasmas (CAPs) is a high efficiency, low energy consumption and environmentally friendly method. In this study, a reactive molecular dynamics (MD)...
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MDPI AG
2023-05-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/9/3850 |
| _version_ | 1797602078127816704 |
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| author | Jinsen Guo Yuantao Zhang |
| author_facet | Jinsen Guo Yuantao Zhang |
| author_sort | Jinsen Guo |
| collection | DOAJ |
| description | The abuse of tetracycline antibiotics (TCs) has caused serious environmental pollution and risks to public health. Degradation of TCs by cold atmospheric plasmas (CAPs) is a high efficiency, low energy consumption and environmentally friendly method. In this study, a reactive molecular dynamics (MD) simulation is applied to study the interactions of reactive oxygen species (ROS) produced in CAPs and TCs (including tetracycline (TC), oxytetracycline (OTC), chlortetracycline (CTC) and demeclocycline (DMC)). As revealed by the simulation data at the atomic level, the main reaction sites on TCs are the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>2</mn></msub></semantics></math></inline-formula> acylamino, the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>4</mn></msub></semantics></math></inline-formula> dimethylamine, the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>6</mn></msub></semantics></math></inline-formula> methyl group, the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>8</mn></msub></semantics></math></inline-formula> site on the benzene ring and the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mrow><mn>12</mn><mi mathvariant="normal">a</mi></mrow></msub></semantics></math></inline-formula> tertiary alcohol. The interaction between ROS and TCs is usually initiated by H-abstraction, followed by the breaking and formation of the crucial chemical bonds, such as the breaking of C-C bonds, C-N bonds and C-O bonds and the formation of C=C bonds and C=O bonds. Due to the different structures of TCs, when the ROS impact OTC, CTC and DMC, some specific reactions are observed, including carbonylation at the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>5</mn></msub></semantics></math></inline-formula> site, dechlorination at the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>7</mn></msub></semantics></math></inline-formula> site and carbonylation at the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>6</mn></msub></semantics></math></inline-formula> site, respectively. Some degradation products obtained from the simulation data have been observed in the experimental measurements. In addition, the dose effects of CAP on TCs by adjusting the number of ROS in the simulation box are also investigated and are consistent with experimental observation. This study explains in detail the interaction mechanisms of degradation of TCs treated by CAPs with the final products after degradation, provides theoretical support for the experimental observation, then suggests optimization to further improve the efficiency of degradation of TCs by CAPs in applications. |
| first_indexed | 2024-03-11T04:11:53Z |
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| id | doaj.art-22838c288edd4daf9d7a13ff2cdb66d5 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T04:11:53Z |
| publishDate | 2023-05-01 |
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| spelling | doaj.art-22838c288edd4daf9d7a13ff2cdb66d52023-11-17T23:24:17ZengMDPI AGMolecules1420-30492023-05-01289385010.3390/molecules28093850Reactive Molecular Dynamics Simulation on Degradation of Tetracycline Antibiotics Treated by Cold Atmospheric PlasmasJinsen Guo0Yuantao Zhang1School of Electrical Engineering, Shandong University, Jinan 250061, ChinaSchool of Electrical Engineering, Shandong University, Jinan 250061, ChinaThe abuse of tetracycline antibiotics (TCs) has caused serious environmental pollution and risks to public health. Degradation of TCs by cold atmospheric plasmas (CAPs) is a high efficiency, low energy consumption and environmentally friendly method. In this study, a reactive molecular dynamics (MD) simulation is applied to study the interactions of reactive oxygen species (ROS) produced in CAPs and TCs (including tetracycline (TC), oxytetracycline (OTC), chlortetracycline (CTC) and demeclocycline (DMC)). As revealed by the simulation data at the atomic level, the main reaction sites on TCs are the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>2</mn></msub></semantics></math></inline-formula> acylamino, the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>4</mn></msub></semantics></math></inline-formula> dimethylamine, the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>6</mn></msub></semantics></math></inline-formula> methyl group, the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>8</mn></msub></semantics></math></inline-formula> site on the benzene ring and the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mrow><mn>12</mn><mi mathvariant="normal">a</mi></mrow></msub></semantics></math></inline-formula> tertiary alcohol. The interaction between ROS and TCs is usually initiated by H-abstraction, followed by the breaking and formation of the crucial chemical bonds, such as the breaking of C-C bonds, C-N bonds and C-O bonds and the formation of C=C bonds and C=O bonds. Due to the different structures of TCs, when the ROS impact OTC, CTC and DMC, some specific reactions are observed, including carbonylation at the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>5</mn></msub></semantics></math></inline-formula> site, dechlorination at the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>7</mn></msub></semantics></math></inline-formula> site and carbonylation at the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>6</mn></msub></semantics></math></inline-formula> site, respectively. Some degradation products obtained from the simulation data have been observed in the experimental measurements. In addition, the dose effects of CAP on TCs by adjusting the number of ROS in the simulation box are also investigated and are consistent with experimental observation. This study explains in detail the interaction mechanisms of degradation of TCs treated by CAPs with the final products after degradation, provides theoretical support for the experimental observation, then suggests optimization to further improve the efficiency of degradation of TCs by CAPs in applications.https://www.mdpi.com/1420-3049/28/9/3850cold atmospheric plasmasreactive molecular dynamics simulationtetracycline antibioticsbond breaking and formationdegradation |
| spellingShingle | Jinsen Guo Yuantao Zhang Reactive Molecular Dynamics Simulation on Degradation of Tetracycline Antibiotics Treated by Cold Atmospheric Plasmas Molecules cold atmospheric plasmas reactive molecular dynamics simulation tetracycline antibiotics bond breaking and formation degradation |
| title | Reactive Molecular Dynamics Simulation on Degradation of Tetracycline Antibiotics Treated by Cold Atmospheric Plasmas |
| title_full | Reactive Molecular Dynamics Simulation on Degradation of Tetracycline Antibiotics Treated by Cold Atmospheric Plasmas |
| title_fullStr | Reactive Molecular Dynamics Simulation on Degradation of Tetracycline Antibiotics Treated by Cold Atmospheric Plasmas |
| title_full_unstemmed | Reactive Molecular Dynamics Simulation on Degradation of Tetracycline Antibiotics Treated by Cold Atmospheric Plasmas |
| title_short | Reactive Molecular Dynamics Simulation on Degradation of Tetracycline Antibiotics Treated by Cold Atmospheric Plasmas |
| title_sort | reactive molecular dynamics simulation on degradation of tetracycline antibiotics treated by cold atmospheric plasmas |
| topic | cold atmospheric plasmas reactive molecular dynamics simulation tetracycline antibiotics bond breaking and formation degradation |
| url | https://www.mdpi.com/1420-3049/28/9/3850 |
| work_keys_str_mv | AT jinsenguo reactivemoleculardynamicssimulationondegradationoftetracyclineantibioticstreatedbycoldatmosphericplasmas AT yuantaozhang reactivemoleculardynamicssimulationondegradationoftetracyclineantibioticstreatedbycoldatmosphericplasmas |