Influence of terahertz waves on the binding of choline to choline acetyltransferase: insights from molecular dynamics simulations
Acetylcholine (Ach) is a common neurotransmitter in the central nervous system (CNS) and peripheral nervous system (PNS). It is one of the neurotransmitters in the autonomic nervous system and the main neurotransmitter in all autonomic ganglia. Experiments have confirmed that electromagnetic waves c...
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Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2024-08, Vol.26 (34), p.22413-22422 |
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description | Acetylcholine (Ach) is a common neurotransmitter in the central nervous system (CNS) and peripheral nervous system (PNS). It is one of the neurotransmitters in the autonomic nervous system and the main neurotransmitter in all autonomic ganglia. Experiments have confirmed that electromagnetic waves can affect the synthesis of animal neurotransmitters, but the microscopic effects of electromagnetic waves in the terahertz (THz) frequency band are still unclear. Based on density functional theory (DFT) and molecular dynamics (MD) simulation methods, this paper studies the effect of THz electromagnetic waves on the binding of choline to choline acetyltransferase (ChAT). By emitting THz waves that resonate with the characteristic vibration mode of choline near the active site, it was found that THz waves with a frequency of 45.3 THz affected the binding of choline to ChAT, especially the binding of the active site histidine His324 to choline. The main evidence is that under the action of THz waves, the binding free energy of choline to histidine His324 and ChAT at the active site was significantly reduced compared to noE, which may have a potential impact on the enzymatic synthesis of Ach. It is expected to achieve the purpose of regulating the synthesis of the neurotransmitter Ach under the action of THz waves and treat certain nervous system diseases.
Using molecular dynamics, we studied the impact of THz waves on choline binding to choline acetyltransferase and found that specific THz frequencies can influence this binding, potentially affecting acetylcholine synthesis. |
doi_str_mv | 10.1039/d4cp02436b |
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Using molecular dynamics, we studied the impact of THz waves on choline binding to choline acetyltransferase and found that specific THz frequencies can influence this binding, potentially affecting acetylcholine synthesis.</description><identifier>ISSN: 1463-9076</identifier><identifier>ISSN: 1463-9084</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d4cp02436b</identifier><identifier>PMID: 39140173</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Acetylcholine - chemistry ; Acetylcholine - metabolism ; Autonomic nervous system ; Binding ; Binding Sites ; Catalytic Domain ; Central nervous system ; Choline ; Choline - chemistry ; Choline - metabolism ; Choline O-Acetyltransferase - chemistry ; Choline O-Acetyltransferase - metabolism ; Density Functional Theory ; Electromagnetic radiation ; Free energy ; Ganglia ; Histidine ; Molecular dynamics ; Molecular Dynamics Simulation ; Nervous system ; Neurotransmitters ; Peripheral nervous system ; Protein Binding ; Synthesis ; Terahertz frequencies ; Terahertz Radiation ; Thermodynamics ; Vibration mode</subject><ispartof>Physical chemistry chemical physics : PCCP, 2024-08, Vol.26 (34), p.22413-22422</ispartof><rights>Copyright Royal Society of Chemistry 2024</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c226t-4208bebaae9c42b3fb9e1e71cd4bc01f0fcd1debf45bbed5f3e74d9135fe9ef03</cites><orcidid>0009-0002-6791-1135 ; 0000-0001-7522-2722</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/39140173$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Ning, Hui</creatorcontrib><creatorcontrib>Wang, Kaicheng</creatorcontrib><creatorcontrib>Zhang, Qin</creatorcontrib><creatorcontrib>Guo, Lianghao</creatorcontrib><creatorcontrib>Wang, Shaomeng</creatorcontrib><creatorcontrib>Yang, Lixia</creatorcontrib><creatorcontrib>Gong, Yubin</creatorcontrib><title>Influence of terahertz waves on the binding of choline to choline acetyltransferase: insights from molecular dynamics simulations</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>Acetylcholine (Ach) is a common neurotransmitter in the central nervous system (CNS) and peripheral nervous system (PNS). It is one of the neurotransmitters in the autonomic nervous system and the main neurotransmitter in all autonomic ganglia. Experiments have confirmed that electromagnetic waves can affect the synthesis of animal neurotransmitters, but the microscopic effects of electromagnetic waves in the terahertz (THz) frequency band are still unclear. Based on density functional theory (DFT) and molecular dynamics (MD) simulation methods, this paper studies the effect of THz electromagnetic waves on the binding of choline to choline acetyltransferase (ChAT). By emitting THz waves that resonate with the characteristic vibration mode of choline near the active site, it was found that THz waves with a frequency of 45.3 THz affected the binding of choline to ChAT, especially the binding of the active site histidine His324 to choline. The main evidence is that under the action of THz waves, the binding free energy of choline to histidine His324 and ChAT at the active site was significantly reduced compared to noE, which may have a potential impact on the enzymatic synthesis of Ach. It is expected to achieve the purpose of regulating the synthesis of the neurotransmitter Ach under the action of THz waves and treat certain nervous system diseases.
Using molecular dynamics, we studied the impact of THz waves on choline binding to choline acetyltransferase and found that specific THz frequencies can influence this binding, potentially affecting acetylcholine synthesis.</description><subject>Acetylcholine - chemistry</subject><subject>Acetylcholine - metabolism</subject><subject>Autonomic nervous system</subject><subject>Binding</subject><subject>Binding Sites</subject><subject>Catalytic Domain</subject><subject>Central nervous system</subject><subject>Choline</subject><subject>Choline - chemistry</subject><subject>Choline - metabolism</subject><subject>Choline O-Acetyltransferase - chemistry</subject><subject>Choline O-Acetyltransferase - metabolism</subject><subject>Density Functional Theory</subject><subject>Electromagnetic radiation</subject><subject>Free energy</subject><subject>Ganglia</subject><subject>Histidine</subject><subject>Molecular dynamics</subject><subject>Molecular Dynamics Simulation</subject><subject>Nervous system</subject><subject>Neurotransmitters</subject><subject>Peripheral nervous system</subject><subject>Protein Binding</subject><subject>Synthesis</subject><subject>Terahertz frequencies</subject><subject>Terahertz Radiation</subject><subject>Thermodynamics</subject><subject>Vibration mode</subject><issn>1463-9076</issn><issn>1463-9084</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpd0c9LHDEUB_AgLWq1l95bAl6ksDaZZGcm3uz2h4JQD_Y85MeLG5lJtnmZlvXW_9xZ127BUx55n_d48CXkHWdnnAn1yUm7YpUUtdkjh1zWYqZYK1_t6qY-IG8Q7xljfM7FPjkQikvGG3FI_l5F348QLdDkaYGsl5DLA_2jfwPSFGlZAjUhuhDvNsIuUx8i0JJ2pbZQ1n3JOqKf5hHOaYgY7pYFqc9poEPqwY69ztStox6CRYphmD5KSBGPyWuve4S3z-8R-fnt6-3icnb94_vV4uJ6ZquqLjNZsdaA0RqUlZUR3ijg0HDrpLGMe-at4w6Ml3NjwM29gEY6xcXcgwLPxBE53e5d5fRrBCzdENBC3-sIacROMFW1TcVFPdGTF_Q-jTlO121U03IlZTupj1tlc0LM4LtVDoPO646zbhNM90Uubp6C-TzhD88rRzOA29F_SUzg_RZktLvu_2TFI7Btll8</recordid><startdate>20240828</startdate><enddate>20240828</enddate><creator>Ning, Hui</creator><creator>Wang, Kaicheng</creator><creator>Zhang, Qin</creator><creator>Guo, Lianghao</creator><creator>Wang, Shaomeng</creator><creator>Yang, Lixia</creator><creator>Gong, Yubin</creator><general>Royal Society of Chemistry</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0009-0002-6791-1135</orcidid><orcidid>https://orcid.org/0000-0001-7522-2722</orcidid></search><sort><creationdate>20240828</creationdate><title>Influence of terahertz waves on the binding of choline to choline acetyltransferase: insights from molecular dynamics simulations</title><author>Ning, Hui ; Wang, Kaicheng ; Zhang, Qin ; Guo, Lianghao ; Wang, Shaomeng ; Yang, Lixia ; Gong, Yubin</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c226t-4208bebaae9c42b3fb9e1e71cd4bc01f0fcd1debf45bbed5f3e74d9135fe9ef03</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Acetylcholine - chemistry</topic><topic>Acetylcholine - metabolism</topic><topic>Autonomic nervous system</topic><topic>Binding</topic><topic>Binding Sites</topic><topic>Catalytic Domain</topic><topic>Central nervous system</topic><topic>Choline</topic><topic>Choline - chemistry</topic><topic>Choline - metabolism</topic><topic>Choline O-Acetyltransferase - chemistry</topic><topic>Choline O-Acetyltransferase - metabolism</topic><topic>Density Functional Theory</topic><topic>Electromagnetic radiation</topic><topic>Free energy</topic><topic>Ganglia</topic><topic>Histidine</topic><topic>Molecular dynamics</topic><topic>Molecular Dynamics Simulation</topic><topic>Nervous system</topic><topic>Neurotransmitters</topic><topic>Peripheral nervous system</topic><topic>Protein Binding</topic><topic>Synthesis</topic><topic>Terahertz frequencies</topic><topic>Terahertz Radiation</topic><topic>Thermodynamics</topic><topic>Vibration mode</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ning, Hui</creatorcontrib><creatorcontrib>Wang, Kaicheng</creatorcontrib><creatorcontrib>Zhang, Qin</creatorcontrib><creatorcontrib>Guo, Lianghao</creatorcontrib><creatorcontrib>Wang, Shaomeng</creatorcontrib><creatorcontrib>Yang, Lixia</creatorcontrib><creatorcontrib>Gong, Yubin</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ning, Hui</au><au>Wang, Kaicheng</au><au>Zhang, Qin</au><au>Guo, Lianghao</au><au>Wang, Shaomeng</au><au>Yang, Lixia</au><au>Gong, Yubin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Influence of terahertz waves on the binding of choline to choline acetyltransferase: insights from molecular dynamics simulations</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2024-08-28</date><risdate>2024</risdate><volume>26</volume><issue>34</issue><spage>22413</spage><epage>22422</epage><pages>22413-22422</pages><issn>1463-9076</issn><issn>1463-9084</issn><eissn>1463-9084</eissn><abstract>Acetylcholine (Ach) is a common neurotransmitter in the central nervous system (CNS) and peripheral nervous system (PNS). It is one of the neurotransmitters in the autonomic nervous system and the main neurotransmitter in all autonomic ganglia. Experiments have confirmed that electromagnetic waves can affect the synthesis of animal neurotransmitters, but the microscopic effects of electromagnetic waves in the terahertz (THz) frequency band are still unclear. Based on density functional theory (DFT) and molecular dynamics (MD) simulation methods, this paper studies the effect of THz electromagnetic waves on the binding of choline to choline acetyltransferase (ChAT). By emitting THz waves that resonate with the characteristic vibration mode of choline near the active site, it was found that THz waves with a frequency of 45.3 THz affected the binding of choline to ChAT, especially the binding of the active site histidine His324 to choline. The main evidence is that under the action of THz waves, the binding free energy of choline to histidine His324 and ChAT at the active site was significantly reduced compared to noE, which may have a potential impact on the enzymatic synthesis of Ach. It is expected to achieve the purpose of regulating the synthesis of the neurotransmitter Ach under the action of THz waves and treat certain nervous system diseases.
Using molecular dynamics, we studied the impact of THz waves on choline binding to choline acetyltransferase and found that specific THz frequencies can influence this binding, potentially affecting acetylcholine synthesis.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>39140173</pmid><doi>10.1039/d4cp02436b</doi><tpages>1</tpages><orcidid>https://orcid.org/0009-0002-6791-1135</orcidid><orcidid>https://orcid.org/0000-0001-7522-2722</orcidid></addata></record> |
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subjects | Acetylcholine - chemistry Acetylcholine - metabolism Autonomic nervous system Binding Binding Sites Catalytic Domain Central nervous system Choline Choline - chemistry Choline - metabolism Choline O-Acetyltransferase - chemistry Choline O-Acetyltransferase - metabolism Density Functional Theory Electromagnetic radiation Free energy Ganglia Histidine Molecular dynamics Molecular Dynamics Simulation Nervous system Neurotransmitters Peripheral nervous system Protein Binding Synthesis Terahertz frequencies Terahertz Radiation Thermodynamics Vibration mode |
title | Influence of terahertz waves on the binding of choline to choline acetyltransferase: insights from molecular dynamics simulations |
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