Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processes
Chemical weapons are a major worldwide problem, since they are inexpensive, easy to produce on a large scale and difficult to detect and control. Among the chemical warfare agents, we can highlight the organophosphorus compounds (OP), which contain the phosphorus element and that have a large number...
| Format: | Article |
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| Language: | English |
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AIMS Press
2017-03-01
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| Series: | AIMS Microbiology |
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| Online Access: | http://www.aimspress.com/microbiology/article/1326/fulltext.html |
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| collection | DOAJ |
| description | Chemical weapons are a major worldwide problem, since they are inexpensive, easy to produce on a large scale and difficult to detect and control. Among the chemical warfare agents, we can highlight the organophosphorus compounds (OP), which contain the phosphorus element and that have a large number of applications. They affect the central nervous system and can lead to death, so there are a lot of works in order to design new effective antidotes for the intoxication caused by them. The standard treatment includes the use of an anticholinergic combined to a central nervous system depressor and an oxime. Oximes are compounds that reactivate Acetylcholinesterase (AChE), a regulatory enzyme responsible for the transmission of nerve impulses, which is one of the molecular targets most vulnerable to neurotoxic agents. Increasingly, enzymatic treatment becomes a promising alternative; therefore, other enzymes have been studied for the OP degradation function, such as phosphotriesterase (PTE) from bacteria, human serum paraoxonase 1 (<em>Hss</em>PON1) and diisopropyl fluorophosphatase (DFPase) that showed significant performances in OP detoxification. The understanding of mechanisms by which enzymes act is of extreme importance for the projection of antidotes for warfare agents, and computational chemistry comes to aid and reduce the time and costs of the process. Molecular Docking, Molecular Dynamics and QM/MM (quantum-mechanics/molecular-mechanics) are techniques used to investigate the molecular interactions between ligands and proteins. |
| first_indexed | 2024-04-13T02:26:50Z |
| format | Article |
| id | doaj.art-9de87c76cab345ff98fc9d9b4d2339e4 |
| institution | Directory Open Access Journal |
| issn | 2471-1888 |
| language | English |
| last_indexed | 2024-04-13T02:26:50Z |
| publishDate | 2017-03-01 |
| publisher | AIMS Press |
| record_format | Article |
| series | AIMS Microbiology |
| spelling | doaj.art-9de87c76cab345ff98fc9d9b4d2339e42022-12-22T03:06:44ZengAIMS PressAIMS Microbiology2471-18882017-03-013110813510.3934/microbiol.2017.1.108microbiol-03-00108Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processesChemical weapons are a major worldwide problem, since they are inexpensive, easy to produce on a large scale and difficult to detect and control. Among the chemical warfare agents, we can highlight the organophosphorus compounds (OP), which contain the phosphorus element and that have a large number of applications. They affect the central nervous system and can lead to death, so there are a lot of works in order to design new effective antidotes for the intoxication caused by them. The standard treatment includes the use of an anticholinergic combined to a central nervous system depressor and an oxime. Oximes are compounds that reactivate Acetylcholinesterase (AChE), a regulatory enzyme responsible for the transmission of nerve impulses, which is one of the molecular targets most vulnerable to neurotoxic agents. Increasingly, enzymatic treatment becomes a promising alternative; therefore, other enzymes have been studied for the OP degradation function, such as phosphotriesterase (PTE) from bacteria, human serum paraoxonase 1 (<em>Hss</em>PON1) and diisopropyl fluorophosphatase (DFPase) that showed significant performances in OP detoxification. The understanding of mechanisms by which enzymes act is of extreme importance for the projection of antidotes for warfare agents, and computational chemistry comes to aid and reduce the time and costs of the process. Molecular Docking, Molecular Dynamics and QM/MM (quantum-mechanics/molecular-mechanics) are techniques used to investigate the molecular interactions between ligands and proteins.http://www.aimspress.com/microbiology/article/1326/fulltext.htmlenzymatic biodegradationwarfare nerve agentscomputational methodsoximes |
| spellingShingle | Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processes AIMS Microbiology enzymatic biodegradation warfare nerve agents computational methods oximes |
| title | Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processes |
| title_full | Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processes |
| title_fullStr | Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processes |
| title_full_unstemmed | Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processes |
| title_short | Computational enzymology for degradation of chemical warfare agents: promising technologies for remediation processes |
| title_sort | computational enzymology for degradation of chemical warfare agents promising technologies for remediation processes |
| topic | enzymatic biodegradation warfare nerve agents computational methods oximes |
| url | http://www.aimspress.com/microbiology/article/1326/fulltext.html |