7 Nisan 2025 Dergi makalesi Açık Erişim

Serilmez Murat; Abuelrub Anwar; Erol İsmail; Durdagı Serdar

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    <subfield code="u">Bahçeşehir Üniversitesi</subfield>
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    <subfield code="u">Bahçeşehir Üniversitesi</subfield>
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    <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>
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    <subfield code="a">FDA-approved drugs as potential covalent inhibitors of key SARS-CoV-2 proteins: An in silico approach</subfield>
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