Computer simulations on oxidative stress-induced reactions in SARS-CoV-2 spike glycoprotein: a multi-scale approach
Oxidative stress, which occurs when an organism is exposed to an adverse stimulus that results in a misbalance of antioxidant and pro-oxidants species, is the common denominator of diseases considered as a risk factor for SARS-CoV-2 lethality. Indeed, reactive oxygen species caused by oxidative stre...
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| Veröffentlicht in: | Molecular diversity 2022-12, Vol.26 (6), p.3143-3155 |
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| creator | Bertran, Oscar Martí, Didac Torras, Juan Turon, Pau Alemán, Carlos |
| description | Oxidative stress, which occurs when an organism is exposed to an adverse stimulus that results in a misbalance of antioxidant and pro-oxidants species, is the common denominator of diseases considered as a risk factor for SARS-CoV-2 lethality. Indeed, reactive oxygen species caused by oxidative stress have been related to many virus pathogenicity. In this work, simulations have been performed on the receptor binding domain of SARS-CoV-2 spike glycoprotein to study what residues are more susceptible to be attacked by ·OH, which is one of the most reactive radicals associated to oxidative stress. The results indicate that isoleucine (ILE) probably plays a crucial role in modification processes driven by radicals. Accordingly, QM/MM-MD simulations have been conducted to study both the ·OH-mediated hydrogen abstraction of ILE residues and the induced modification of the resulting ILE radical through hydroxylation or nitrosylation reactions. All in all, in silico studies show the importance of the chemical environment triggered by oxidative stress on the modifications of the virus, which is expected to help for foreseeing the identification or development of antioxidants as therapeutic drugs.
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| doi_str_mv | 10.1007/s11030-021-10373-6 |
| format | Article |
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Graphic abstract</description><subject>Angiotensin-Converting Enzyme 2</subject><subject>Binding Sites</subject><subject>Biochemistry</subject><subject>Biomedical and Life Sciences</subject><subject>COVID-19</subject><subject>Glycoproteins</subject><subject>Humans</subject><subject>Life Sciences</subject><subject>Molecular Dynamics Simulation</subject><subject>Organic Chemistry</subject><subject>Original</subject><subject>Original Article</subject><subject>Oxidation</subject><subject>Oxidative Stress</subject><subject>Pharmacy</subject><subject>Polymer Sciences</subject><subject>Protein Binding</subject><subject>Reactive oxygen species</subject><subject>SARS-CoV-2</subject><subject>Severe acute respiratory syndrome coronavirus 2</subject><subject>Simulation</subject><subject>Spike Glycoprotein, Coronavirus - chemistry</subject><subject>Spike Glycoprotein, Coronavirus - metabolism</subject><issn>1381-1991</issn><issn>1573-501X</issn><issn>1573-501X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><sourceid>C6C</sourceid><sourceid>EIF</sourceid><sourceid>BENPR</sourceid><recordid>eNp9kUtvFiEYhSfGxl70D7gwJG7cYLkMDLgwab5YNWliYtW4I3zwzlfqDIww09h_X3Taelm4gUPO8x4gp2meUvKSEtIdF0oJJ5gwiqvoOJYPmgMqqhCEfn1YNVfV0pruN4elXBJSxyh_1OxzQTsttTpoyiaN0zJDRiWMy2DnkGJBKaL0I_h6ugJU5gyl4BD94sCjDNatVIjo_OTjOd6kL5ihMoVvgHbDtUtTTjOE-ApZVDPngIuzAyA7VcO6i8fNXm-HAk9u96Pm8-mbT5t3-OzD2_ebkzPsWiZmbDmnjhBlvd-SXlnimQUgXkovSG9ZD1tKKXceGNetkn0n6mK5J0zIbRVHzes1d1q2I3gHcc52MFMOo83XJtlg_nZiuDC7dGWUEm2r2hrw4jYgp-8LlNmMoTgYBhshLcUwyYmmWra6os__QS_TkmP9nmEdp5qLVolKsZVyOZWSob9_DCXmZ6dm7dTUTs2vTo2sQ8_-_Mb9yF2JFeArUKoVd5B_3_2f2BtNJa9O</recordid><startdate>20221201</startdate><enddate>20221201</enddate><creator>Bertran, Oscar</creator><creator>Martí, Didac</creator><creator>Torras, Juan</creator><creator>Turon, Pau</creator><creator>Alemán, Carlos</creator><general>Springer International Publishing</general><general>Springer Nature B.V</general><scope>C6C</scope><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>3V.</scope><scope>7X7</scope><scope>7XB</scope><scope>88E</scope><scope>88I</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>HCIFZ</scope><scope>K9.</scope><scope>M0S</scope><scope>M1P</scope><scope>M2P</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>Q9U</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0001-6354-9701</orcidid><orcidid>https://orcid.org/0000-0003-4462-6075</orcidid><orcidid>https://orcid.org/0000-0001-8737-7609</orcidid><orcidid>https://orcid.org/0000-0002-3689-1429</orcidid></search><sort><creationdate>20221201</creationdate><title>Computer simulations on oxidative stress-induced reactions in SARS-CoV-2 spike glycoprotein: a multi-scale approach</title><author>Bertran, Oscar ; Martí, Didac ; Torras, Juan ; Turon, Pau ; Alemán, Carlos</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c425t-a331c008addb0f8a0d2aee0d66d50fa2feb1113cde239486f7586fa3d0256bfa3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Angiotensin-Converting Enzyme 2</topic><topic>Binding Sites</topic><topic>Biochemistry</topic><topic>Biomedical and Life Sciences</topic><topic>COVID-19</topic><topic>Glycoproteins</topic><topic>Humans</topic><topic>Life Sciences</topic><topic>Molecular Dynamics Simulation</topic><topic>Organic Chemistry</topic><topic>Original</topic><topic>Original Article</topic><topic>Oxidation</topic><topic>Oxidative Stress</topic><topic>Pharmacy</topic><topic>Polymer Sciences</topic><topic>Protein Binding</topic><topic>Reactive oxygen species</topic><topic>SARS-CoV-2</topic><topic>Severe acute respiratory syndrome coronavirus 2</topic><topic>Simulation</topic><topic>Spike Glycoprotein, Coronavirus - chemistry</topic><topic>Spike Glycoprotein, Coronavirus - metabolism</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bertran, Oscar</creatorcontrib><creatorcontrib>Martí, Didac</creatorcontrib><creatorcontrib>Torras, Juan</creatorcontrib><creatorcontrib>Turon, Pau</creatorcontrib><creatorcontrib>Alemán, Carlos</creatorcontrib><collection>Springer Nature OA Free Journals</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Medical Database (Alumni Edition)</collection><collection>Science Database (Alumni Edition)</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>Medical Database</collection><collection>Science Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>ProQuest Central Basic</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Molecular diversity</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bertran, Oscar</au><au>Martí, Didac</au><au>Torras, Juan</au><au>Turon, Pau</au><au>Alemán, Carlos</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Computer simulations on oxidative stress-induced reactions in SARS-CoV-2 spike glycoprotein: a multi-scale approach</atitle><jtitle>Molecular diversity</jtitle><stitle>Mol Divers</stitle><addtitle>Mol Divers</addtitle><date>2022-12-01</date><risdate>2022</risdate><volume>26</volume><issue>6</issue><spage>3143</spage><epage>3155</epage><pages>3143-3155</pages><issn>1381-1991</issn><issn>1573-501X</issn><eissn>1573-501X</eissn><abstract>Oxidative stress, which occurs when an organism is exposed to an adverse stimulus that results in a misbalance of antioxidant and pro-oxidants species, is the common denominator of diseases considered as a risk factor for SARS-CoV-2 lethality. 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| ispartof | Molecular diversity, 2022-12, Vol.26 (6), p.3143-3155 |
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| subjects | Angiotensin-Converting Enzyme 2 Binding Sites Biochemistry Biomedical and Life Sciences COVID-19 Glycoproteins Humans Life Sciences Molecular Dynamics Simulation Organic Chemistry Original Original Article Oxidation Oxidative Stress Pharmacy Polymer Sciences Protein Binding Reactive oxygen species SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Simulation Spike Glycoprotein, Coronavirus - chemistry Spike Glycoprotein, Coronavirus - metabolism |
| title | Computer simulations on oxidative stress-induced reactions in SARS-CoV-2 spike glycoprotein: a multi-scale approach |
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