The application of in silico experimental model in the assessment of ciprofloxacin and levofloxacin interaction with main SARS-CoV-2 targets: S-, E- and TMPRSS2 proteins, RNA-dependent RNA polymerase and papain-like protease (PLpro)—preliminary molecular docking analysis
Background The new severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was identified at the end of 2019. Despite growing understanding of SARS-CoV-2 in virology as well as many molecular studies, except remdesivir, no specific anti-SARS-CoV-2 drug has been officially approved. Methods In the present study molecular docking technique was applied to test binding affinity of ciprofloxacin and levofloxacin—two commercially available fluoroquinolones, to SARS-CoV-2 S-, E- and TMPRSS2 proteins, RNA-dependent RNA polymerase and papain-like protease ($ PL^{PRO} $). Chloroquine and dexamethasone were used as reference positive controls. Results When analyzing the molecular docking data it was noticed that ciprofloxacin and levofloxacin possess lower binding energy with S protein as compared to the references. In the case of TMPRSS2 protein and $ PL^{PRO} $ protease the best docked ligand was levofloxacin and in the case of E proteins and RNA-dependent RNA polymerase the best docked ligands were levofloxacin and dexamethasone. Moreover, a molecular dynamics study also reveals that ciprofloxacin and levofloxacin form a stable complex with E- and TMPRSS2 proteins, RNA polymerase and papain-like protease ($ PL^{PRO} $). Conclusions The revealed data indicate that ciprofloxacin and levofloxacin could interact and potentially inhibit crucial SARS-CoV-2 proteins..
Medienart: |
E-Artikel |
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Erscheinungsjahr: |
2021 |
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Erschienen: |
2021 |
Enthalten in: |
Zur Gesamtaufnahme - volume:73 |
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Enthalten in: |
Pharmacological reports - 73(2021), 6 vom: 30. Mai, Seite 1765-1780 |
Sprache: |
Englisch |
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Beteiligte Personen: |
Marciniec, Krzysztof [VerfasserIn] |
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Links: |
Volltext [kostenfrei] |
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Themen: |
) |
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Anmerkungen: |
© The Author(s) 2021 |
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doi: |
10.1007/s43440-021-00282-8 |
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funding: |
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Förderinstitution / Projekttitel: |
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PPN (Katalog-ID): |
OLC2128507480 |
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245 | 1 | 0 | |a The application of in silico experimental model in the assessment of ciprofloxacin and levofloxacin interaction with main SARS-CoV-2 targets: S-, E- and TMPRSS2 proteins, RNA-dependent RNA polymerase and papain-like protease (PLpro)—preliminary molecular docking analysis |
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500 | |a © The Author(s) 2021 | ||
520 | |a Background The new severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was identified at the end of 2019. Despite growing understanding of SARS-CoV-2 in virology as well as many molecular studies, except remdesivir, no specific anti-SARS-CoV-2 drug has been officially approved. Methods In the present study molecular docking technique was applied to test binding affinity of ciprofloxacin and levofloxacin—two commercially available fluoroquinolones, to SARS-CoV-2 S-, E- and TMPRSS2 proteins, RNA-dependent RNA polymerase and papain-like protease ($ PL^{PRO} $). Chloroquine and dexamethasone were used as reference positive controls. Results When analyzing the molecular docking data it was noticed that ciprofloxacin and levofloxacin possess lower binding energy with S protein as compared to the references. In the case of TMPRSS2 protein and $ PL^{PRO} $ protease the best docked ligand was levofloxacin and in the case of E proteins and RNA-dependent RNA polymerase the best docked ligands were levofloxacin and dexamethasone. Moreover, a molecular dynamics study also reveals that ciprofloxacin and levofloxacin form a stable complex with E- and TMPRSS2 proteins, RNA polymerase and papain-like protease ($ PL^{PRO} $). Conclusions The revealed data indicate that ciprofloxacin and levofloxacin could interact and potentially inhibit crucial SARS-CoV-2 proteins. | ||
650 | 4 | |a Fluoroquinolones | |
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700 | 1 | |a Beberok, Artur |0 (orcid)0000-0003-2247-3004 |4 aut | |
700 | 1 | |a Boryczka, Stanisław |4 aut | |
700 | 1 | |a Wrześniok, Dorota |4 aut | |
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951 | |a AR | ||
952 | |d 73 |j 2021 |e 6 |b 30 |c 05 |h 1765-1780 |