7 Nisan 2025 Dergi makalesi Açık Erişim

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

MARC21 XML

<?xml version='1.0' encoding='UTF-8'?>
<record xmlns="http://www.loc.gov/MARC21/slim">
  <leader>00000nam##2200000uu#4500</leader>
  <datafield tag="540" ind1=" " ind2=" ">
    <subfield code="a">Creative Commons Attribution-NonCommercial</subfield>
    <subfield code="u">https://creativecommons.org/licenses/by-nc/4.0/</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="u">Bahçeşehir Üniversitesi</subfield>
    <subfield code="a">Abuelrub, Anwar</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="u">Bahçeşehir Üniversitesi</subfield>
    <subfield code="a">Erol, İsmail</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="u">Bahçeşehir Üniversitesi</subfield>
    <subfield code="a">Durdagı, Serdar</subfield>
  </datafield>
  <controlfield tag="005">20250603110236.0</controlfield>
  <controlfield tag="001">285984</controlfield>
  <datafield tag="542" ind1=" " ind2=" ">
    <subfield code="l">open</subfield>
  </datafield>
  <datafield tag="520" ind1=" " ind2=" ">
    <subfield code="a">&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;</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="b">article</subfield>
    <subfield code="a">publication</subfield>
  </datafield>
  <datafield tag="909" ind1="C" ind2="O">
    <subfield code="o">oai:aperta.ulakbim.gov.tr:285984</subfield>
  </datafield>
  <datafield tag="260" ind1=" " ind2=" ">
    <subfield code="c">2025-04-07</subfield>
  </datafield>
  <datafield tag="650" ind1="1" ind2="7">
    <subfield code="a">cc-by</subfield>
    <subfield code="2">opendefinition.org</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">Covid-19</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">covalent docking</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">Molecular dynamic simulation</subfield>
  </datafield>
  <datafield tag="653" ind1=" " ind2=" ">
    <subfield code="a">molecular mechanics-generalised born surface area</subfield>
  </datafield>
  <datafield tag="024" ind1=" " ind2=" ">
    <subfield code="2">doi</subfield>
    <subfield code="a">10.48623/aperta.285984</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">1024997</subfield>
    <subfield code="z">md5:7db218b4d47c514e16e47fbc29609411</subfield>
    <subfield code="u">https://aperta.ulakbim.gov.trrecord/285984/files/Supplementary Data revised 03062025.docx</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="a">10.48623/aperta.285983</subfield>
    <subfield code="i">isVersionOf</subfield>
    <subfield code="n">doi</subfield>
  </datafield>
  <datafield tag="100" ind1=" " ind2=" ">
    <subfield code="u">İstanbul Üniversitesi</subfield>
    <subfield code="a">Serilmez, Murat</subfield>
  </datafield>
  <datafield tag="245" ind1=" " ind2=" ">
    <subfield code="a">FDA-approved drugs as potential covalent inhibitors of key SARS-CoV-2 proteins: An in silico approach</subfield>
  </datafield>
</record>