7 Nisan 2025 Dergi makalesi Açık Erişim

Serilmez Murat; Abuelrub Anwar; Erol İsmail; Durdagı Serdar

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{
  "@context": "https://schema.org/", 
  "@id": 285980, 
  "@type": "ScholarlyArticle", 
  "creator": [
    {
      "@type": "Person", 
      "affiliation": "\u0130stanbul \u00dcniversitesi", 
      "name": "Serilmez Murat"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Bah\u00e7e\u015fehir \u00dcniversitesi", 
      "name": "Abuelrub Anwar"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Bah\u00e7e\u015fehir \u00dcniversitesi", 
      "name": "Erol \u0130smail"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Bah\u00e7e\u015fehir \u00dcniversitesi", 
      "name": "Durdag\u0131 Serdar"
    }
  ], 
  "datePublished": "2025-04-07", 
  "description": "<p><strong>Background/Aim:</strong> 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).</p>\n\n<p><strong>Methods:</strong> 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.</p>\n\n<p><strong>Results:</strong> 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..</p>\n\n<p>&nbsp;<strong>Conclusion:</strong> 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.</p>", 
  "headline": "FDA-approved drugs as potential covalent inhibitors of key SARS-CoV-2 proteins: An in silico approach", 
  "identifier": 285980, 
  "image": "https://aperta.ulakbim.gov.tr/static/img/logo/aperta_logo_with_icon.svg", 
  "keywords": [
    "Covid-19", 
    "covalent docking", 
    "Molecular dynamic simulation", 
    "molecular mechanics-generalised born surface area"
  ], 
  "license": "https://creativecommons.org/licenses/by-nc/4.0/", 
  "name": "FDA-approved drugs as potential covalent inhibitors of key SARS-CoV-2 proteins: An in silico approach", 
  "url": "https://aperta.ulakbim.gov.tr/record/285980"
}