7 Nisan 2025 Dergi makalesi Açık Erişim

Serilmez Murat; Abuelrub Anwar; Erol İsmail; Durdagı Serdar

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        "affiliation": "\u0130stanbul \u00dcniversitesi", 
        "name": "Serilmez Murat"
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      {
        "affiliation": "Bah\u00e7e\u015fehir \u00dcniversitesi", 
        "name": "Abuelrub Anwar"
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      {
        "affiliation": "Bah\u00e7e\u015fehir \u00dcniversitesi", 
        "name": "Erol \u0130smail"
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        "affiliation": "Bah\u00e7e\u015fehir \u00dcniversitesi", 
        "name": "Durdag\u0131 Serdar"
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    "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>", 
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    "publication_date": "2025-04-07", 
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    "science_branches": [
      "Sa\u011fl\u0131k Bilimleri > T\u0131p > Temel T\u0131p Bilimleri > Biyokimya"
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    "title": "FDA-approved drugs as potential covalent inhibitors of key SARS-CoV-2 proteins: An in silico approach", 
    "tubitak_grants": [
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        "program": "DIGER", 
        "project_number": "118C494", 
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