7 Nisan 2025 Dergi makalesi Açık Erişim

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

Citation Style Language JSON

{
  "URL": "https://aperta.ulakbim.gov.tr/record/285984", 
  "abstract": "<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>", 
  "author": [
    {
      "family": "Serilmez", 
      "given": " Murat"
    }, 
    {
      "family": "Abuelrub", 
      "given": " Anwar"
    }, 
    {
      "family": "Erol", 
      "given": " \u0130smail"
    }, 
    {
      "family": "Durdag\u0131", 
      "given": " Serdar"
    }
  ], 
  "id": "285984", 
  "issued": {
    "date-parts": [
      [
        2025, 
        4, 
        7
      ]
    ]
  }, 
  "title": "FDA-approved drugs as potential covalent inhibitors of key SARS-CoV-2 proteins: An in silico approach", 
  "type": "article-journal"
}