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Serilmez, Murat; Abuelrub, Anwar; Erol, İsmail; Durdagı, Serdar

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  <identifier identifierType="DOI">10.48623/aperta.285984</identifier>
  <creators>
    <creator>
      <creatorName>Serilmez, Murat</creatorName>
      <givenName>Murat</givenName>
      <familyName>Serilmez</familyName>
      <affiliation>İstanbul Üniversitesi</affiliation>
    </creator>
    <creator>
      <creatorName>Abuelrub, Anwar</creatorName>
      <givenName>Anwar</givenName>
      <familyName>Abuelrub</familyName>
      <affiliation>Bahçeşehir Üniversitesi</affiliation>
    </creator>
    <creator>
      <creatorName>Erol, İsmail</creatorName>
      <givenName>İsmail</givenName>
      <familyName>Erol</familyName>
      <affiliation>Bahçeşehir Üniversitesi</affiliation>
    </creator>
    <creator>
      <creatorName>Durdagı, Serdar</creatorName>
      <givenName>Serdar</givenName>
      <familyName>Durdagı</familyName>
      <affiliation>Bahçeşehir Üniversitesi</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Fda-Approved Drugs As Potential Covalent Inhibitors Of Key Sars-Cov-2 Proteins: An In Silico Approach</title>
  </titles>
  <publisher>Aperta</publisher>
  <publicationYear>2025</publicationYear>
  <subjects>
    <subject>Covid-19</subject>
    <subject>covalent docking</subject>
    <subject>Molecular dynamic simulation</subject>
    <subject>molecular mechanics-generalised born surface area</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2025-04-07</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://aperta.ulakbim.gov.tr/record/285984</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.48623/aperta.285983</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by-nc/4.0/">Creative Commons Attribution-NonCommercial</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;&lt;strong&gt;Background/Aim:&lt;/strong&gt; The COVID-19 pandemic caused by SARS-CoV-2 necessitated rapid development of effective therapeutics, prompting this study to identify potential inhibitors targeting key viral proteins: RNA-dependent RNA polymerase (RdRp), main protease (Mpro), transmembrane serine protease 2 (TMPRSS2), and angiotensin-converting enzyme 2 (ACE2).&lt;/p&gt;

&lt;p&gt;&lt;strong&gt;Methods:&lt;/strong&gt; We employed covalent docking and molecular dynamics simulations to screen FDA-approved compounds against these targets using diverse covalent reaction mechanisms. Top-ranking compounds underwent further evaluation through molecular dynamics simulations to assess binding stability and conformational dynamics.&lt;/p&gt;

&lt;p&gt;&lt;strong&gt;Results:&lt;/strong&gt; Several promising drug repurposing candidates were identified: Bremelanotide, Lanreotide, histerlin, and Leuprolide as potential RdRp protein inhibitors; Azlocilin, Cefiderocol, and Sultamicillin for Mpro inhibition; Tenapanor, Isavuconazonium, and Ivosidenib targeting TMPRSS2; and Cefiderocol, Cefoperazone, and Ceftolozane as potential ACE2 inhibitors..&lt;/p&gt;

&lt;p&gt;&amp;nbsp;&lt;strong&gt;Conclusion:&lt;/strong&gt; This study provides valuable insights into repurposing existing drugs as potential COVID-19 therapeutics by targeting crucial viral proteins. However, further experimental validation and clinical studies are necessary to confirm the efficacy and safety of these compounds before consideration for clinical application.&lt;/p&gt;</description>
  </descriptions>
  <fundingReferences>
    <fundingReference>
      <funderName>Türkiye Bilimsel ve Teknolojik Araştirma Kurumu</funderName>
      <funderIdentifier funderIdentifierType="Crossref Funder ID">https://doi.org/10.13039/501100004410</funderIdentifier>
      <awardNumber>118C494</awardNumber>
    </fundingReference>
  </fundingReferences>
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