Computer simulation of interaction of superoxide ion with active centers of SOD and cytochrome C in low-sized cell membranes
The article compares the effectiveness of neutralization of the active form of oxygen (superoxide radical ion) by two antioxidant enzymes—Cu, Zn-superoxide dismutase and cytochrome c. The basic characteristics of electron transfer between the superoxide radical and the active centers of enzymes were...
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| creator | Ryabykh, Andrey V. Popova, Ekaterina A. Maslova, Olga A. Beznosyuk, Sergey A. |
| description | The article compares the effectiveness of neutralization of the active form of oxygen (superoxide radical ion) by two antioxidant enzymes—Cu, Zn-superoxide dismutase and cytochrome c. The basic characteristics of electron transfer between the superoxide radical and the active centers of enzymes were obtained using the software package of quantum mechanical calculations by Orca and the density functional theory at the B3LYP/6-31G(d, p) level. Additionally, the influence of the dielectric constant of the electron transfer medium was considered. With the application of the Marcus theory and the four-point method, the energies of the system reorganization and the activation energy of electron transfer were obtained. The results of computer simulation have shown that an increase in the dielectric constant of the medium negatively affects the efficiency of neutralization of the radical. The high antioxidant activity of superoxide dismutase in comparison with cytochrome c has been proven. |
| doi_str_mv | 10.1063/5.0084407 |
| format | Conference Proceeding |
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The basic characteristics of electron transfer between the superoxide radical and the active centers of enzymes were obtained using the software package of quantum mechanical calculations by Orca and the density functional theory at the B3LYP/6-31G(d, p) level. Additionally, the influence of the dielectric constant of the electron transfer medium was considered. With the application of the Marcus theory and the four-point method, the energies of the system reorganization and the activation energy of electron transfer were obtained. The results of computer simulation have shown that an increase in the dielectric constant of the medium negatively affects the efficiency of neutralization of the radical. The high antioxidant activity of superoxide dismutase in comparison with cytochrome c has been proven.</description><identifier>ISSN: 0094-243X</identifier><identifier>EISSN: 1551-7616</identifier><identifier>DOI: 10.1063/5.0084407</identifier><identifier>CODEN: APCPCS</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Antioxidants ; Cell membranes ; Computer simulation ; Cytochrome ; Cytochromes ; Density functional theory ; Electron transfer ; Electrons ; Enzymes ; Oxidation ; Permittivity ; Quantum mechanics ; Radicals ; Superoxide dismutase</subject><ispartof>AIP conference proceedings, 2022, Vol.2509 (1)</ispartof><rights>Author(s)</rights><rights>2022 Author(s). 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The basic characteristics of electron transfer between the superoxide radical and the active centers of enzymes were obtained using the software package of quantum mechanical calculations by Orca and the density functional theory at the B3LYP/6-31G(d, p) level. Additionally, the influence of the dielectric constant of the electron transfer medium was considered. With the application of the Marcus theory and the four-point method, the energies of the system reorganization and the activation energy of electron transfer were obtained. The results of computer simulation have shown that an increase in the dielectric constant of the medium negatively affects the efficiency of neutralization of the radical. The high antioxidant activity of superoxide dismutase in comparison with cytochrome c has been proven.</description><subject>Antioxidants</subject><subject>Cell membranes</subject><subject>Computer simulation</subject><subject>Cytochrome</subject><subject>Cytochromes</subject><subject>Density functional theory</subject><subject>Electron transfer</subject><subject>Electrons</subject><subject>Enzymes</subject><subject>Oxidation</subject><subject>Permittivity</subject><subject>Quantum mechanics</subject><subject>Radicals</subject><subject>Superoxide dismutase</subject><issn>0094-243X</issn><issn>1551-7616</issn><fulltext>true</fulltext><rsrctype>conference_proceeding</rsrctype><creationdate>2022</creationdate><recordtype>conference_proceeding</recordtype><recordid>eNp9kM1OwzAQhC0EEqVw4A0scUNKsWM7cY4o_EqVeqAHbpZrb9RUSRzspFDEw5PQIm6cVjvzaXY1CF1SMqMkYTdiRojknKRHaEKFoFGa0OQYTQjJeBRz9nqKzkLYEBJnaSon6Ct3ddt34HEo677SXeka7ApcNoOmze8a-ha8-ygt4FF5L7s1Ht0tYAMjGkbqZXGHdWOx2XXOrL2rAedDEq7cexTKTxgcqCpcQ73yuoFwjk4KXQW4OMwpWj7cL_OnaL54fM5v51GbySKypojTjAtpQWrDYZVQI0lcMAHcWp2ALZjJuCZEFJClMuWi4HJlKFhieJyyKbrax7bevfUQOrVxvW-GiypOBGNSsiQZqOs9FUzZ_fSgWl_W2u8UJWosVwl1KPc_eOv8H6ja4blvi7x8-g</recordid><startdate>20220422</startdate><enddate>20220422</enddate><creator>Ryabykh, Andrey V.</creator><creator>Popova, Ekaterina A.</creator><creator>Maslova, Olga A.</creator><creator>Beznosyuk, Sergey A.</creator><general>American Institute of Physics</general><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20220422</creationdate><title>Computer simulation of interaction of superoxide ion with active centers of SOD and cytochrome C in low-sized cell membranes</title><author>Ryabykh, Andrey V. ; Popova, Ekaterina A. ; Maslova, Olga A. ; Beznosyuk, Sergey A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-p98f-dcf279458de8ac4eb61c802f35e4dda6edf3c94a005fe978745f48bc1ed0c4273</frbrgroupid><rsrctype>conference_proceedings</rsrctype><prefilter>conference_proceedings</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Antioxidants</topic><topic>Cell membranes</topic><topic>Computer simulation</topic><topic>Cytochrome</topic><topic>Cytochromes</topic><topic>Density functional theory</topic><topic>Electron transfer</topic><topic>Electrons</topic><topic>Enzymes</topic><topic>Oxidation</topic><topic>Permittivity</topic><topic>Quantum mechanics</topic><topic>Radicals</topic><topic>Superoxide dismutase</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ryabykh, Andrey V.</creatorcontrib><creatorcontrib>Popova, Ekaterina A.</creatorcontrib><creatorcontrib>Maslova, Olga A.</creatorcontrib><creatorcontrib>Beznosyuk, Sergey A.</creatorcontrib><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ryabykh, Andrey V.</au><au>Popova, Ekaterina A.</au><au>Maslova, Olga A.</au><au>Beznosyuk, Sergey A.</au><au>Fomin, Vasily M.</au><au>Kolubaev, Evgeny A.</au><format>book</format><genre>proceeding</genre><ristype>CONF</ristype><atitle>Computer simulation of interaction of superoxide ion with active centers of SOD and cytochrome C in low-sized cell membranes</atitle><btitle>AIP conference proceedings</btitle><date>2022-04-22</date><risdate>2022</risdate><volume>2509</volume><issue>1</issue><issn>0094-243X</issn><eissn>1551-7616</eissn><coden>APCPCS</coden><abstract>The article compares the effectiveness of neutralization of the active form of oxygen (superoxide radical ion) by two antioxidant enzymes—Cu, Zn-superoxide dismutase and cytochrome c. The basic characteristics of electron transfer between the superoxide radical and the active centers of enzymes were obtained using the software package of quantum mechanical calculations by Orca and the density functional theory at the B3LYP/6-31G(d, p) level. Additionally, the influence of the dielectric constant of the electron transfer medium was considered. With the application of the Marcus theory and the four-point method, the energies of the system reorganization and the activation energy of electron transfer were obtained. The results of computer simulation have shown that an increase in the dielectric constant of the medium negatively affects the efficiency of neutralization of the radical. The high antioxidant activity of superoxide dismutase in comparison with cytochrome c has been proven.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/5.0084407</doi><tpages>4</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0094-243X |
| ispartof | AIP conference proceedings, 2022, Vol.2509 (1) |
| issn | 0094-243X 1551-7616 |
| language | eng |
| recordid | cdi_scitation_primary_10_1063_5_0084407 |
| source | AIP Journals Complete |
| subjects | Antioxidants Cell membranes Computer simulation Cytochrome Cytochromes Density functional theory Electron transfer Electrons Enzymes Oxidation Permittivity Quantum mechanics Radicals Superoxide dismutase |
| title | Computer simulation of interaction of superoxide ion with active centers of SOD and cytochrome C in low-sized cell membranes |
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