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Study · In silico · 2025

1 result

FDA-approved drugs as potential covalent inhibitors of key SARS-CoV-2 proteins: an in silico approach.

Serilmez M, Abuelrub A, Erol I, Durdaği S

Turkish journal of biology = Turk biyoloji dergisi7 Apr 2025

PMID40678415 (opens in a new tab)PMCIDPMC12266346 (opens in a new tab)DOI10.55730/1300-0152.2741 (opens in a new tab)PepBankPUB-40678415
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Summary

Background/aimThe COVID-19 pandemic caused by SARS-CoV-2 necessitated rapid development of effective therapeutics, prompting this study to identify potential inhibitors targeting key viral and host proteins: RNA-dependent RNA polymerase (RdRp), main protease (Mpro), transmembrane serine protease 2 (TMPRSS2), and angiotensin-converting enzyme 2 (ACE2).MethodsWe used covalent docking and molecular dynamics (MD) simulations to screen FDA-approved compounds against these targets using diverse covalent reaction mechanisms. Top-ranking compounds underwent further evaluation through MD simulations to assess binding stability and conformational dynamics.ResultsSeveral promising drug repurposing candidates were identified: bremelanotide, lanreotide, histrelin, and leuprolide as potential RdRp inhibitors; azlocillin, cefiderocol, and sultamicillin for Mpro inhibition; tenapanor, isavuconazonium, and ivosidenib targeting TMPRSS2; and cefiderocol, cefoperazone, and ceftolozane as potential ACE2 inhibitors.ConclusionThis study provides valuable insights into repurposing existing drugs as potential COVID-19 therapeutics by targeting crucial viral proteins. However, further experimental validation and preclinical studies are necessary to confirm the efficacy and safety of these compounds before consideration for clinical application.
CC BYText from Europe PMC. Highlighted sentences are the source of results.

Results from this study1

1 result from studies that gave the peptide. No result from this study comes from people.

  1. 01Computer modelIn silicoActivity measurement

    In covalent docking and molecular dynamics screening of FDA-approved drugs, bremelanotide was identified as a potential SARS-CoV-2 RdRp inhibitor.

    In plain wordsIn computer models only, bremelanotide was flagged as a possible blocker of the virus's RNA polymerase enzyme.

    Peptide
    Bremelanotide (PT-141)
    Outcome
    Not applicablePredicted SARS-CoV-2 RdRp inhibition
    Study

    n: not reported in source

    Covalent docking and molecular dynamics
    Outcome group
    Antiviral activity · Infection
    Studied dose
    Dose not stated

    Source sentences

    Summary
    bremelanotide, lanreotide, histrelin, and leuprolide as potential RdRp inhibitors
    1 context sentence
    Summary · context
    We used covalent docking and molecular dynamics (MD) simulations to screen FDA-approved compounds against these targets using diverse covalent reaction mechanisms.

AI wrote and checked these results. AI can make mistakes, so check important results against the source.

Version history

PepBank keeps every version of the data on this study. Status changes from Retraction Watch, Europe PMC and Crossref are listed with their source.

  1. Versions 3 to 4Current

    27 Oct 2026, 16:36 UTC

    The same notice was added 2 times, first on 27 Oct 2026, 16:35 UTC. The status did not change between them.

    Study data updated · source update from Europe PMC

  2. Version 2

    9 Oct 2026, 18:17 UTC

    Study results updated

  3. Version 1

    9 Oct 2026, 03:04 UTC

    First added · source update from Europe PMC

Subjects

Terms as the source lists them.

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