7 Nisan 2025 Dergi makalesi Açık Erişim

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

Dublin Core

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  <dc:creator>Serilmez, Murat</dc:creator>
  <dc:creator>Abuelrub, Anwar</dc:creator>
  <dc:creator>Erol, İsmail</dc:creator>
  <dc:creator>Durdagı, Serdar</dc:creator>
  <dc:date>2025-04-07</dc:date>
  <dc:description>Background/Aim: 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).

Methods: 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.

Results: 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..

 Conclusion: 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.</dc:description>
  <dc:identifier>https://aperta.ulakbim.gov.trrecord/285984</dc:identifier>
  <dc:identifier>oai:aperta.ulakbim.gov.tr:285984</dc:identifier>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by-nc/4.0/</dc:rights>
  <dc:subject>Covid-19</dc:subject>
  <dc:subject>covalent docking</dc:subject>
  <dc:subject>Molecular dynamic simulation</dc:subject>
  <dc:subject>molecular mechanics-generalised born surface area</dc:subject>
  <dc:title>FDA-approved drugs as potential covalent inhibitors of key SARS-CoV-2 proteins: An in silico approach</dc:title>
  <dc:type>info:eu-repo/semantics/article</dc:type>
  <dc:type>publication-article</dc:type>
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