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| 001 | 892431 | ||
| 005 | 20220930130315.0 | ||
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| 100 | 1 | _ | |a Eberle, Raphael |0 P:(DE-Juel1)179561 |b 0 |e Corresponding author |u fzj |
| 245 | _ | _ | |a The Repurposed Drugs Suramin and Quinacrine Cooperatively Inhibit SARS-CoV-2 3CLpro In Vitro |
| 260 | _ | _ | |a Basel |c 2021 |b MDPI |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a Since the first report of a new pneumonia disease in December 2019 (Wuhan, China) the WHO reported more than 148 million confirmed cases and 3.1 million losses globally up to now. The causative agent of COVID-19 (SARS-CoV-2) has spread worldwide, resulting in a pandemic of unprecedented magnitude. To date, several clinically safe and efficient vaccines (e.g., Pfizer-BioNTech, Moderna, Johnson & Johnson, and AstraZeneca COVID-19 vaccines) as well as drugs for emergency use have been approved. However, increasing numbers of SARS-Cov-2 variants make it imminent to identify an alternative way to treat SARS-CoV-2 infections. A well-known strategy to identify molecules with inhibitory potential against SARS-CoV-2 proteins is repurposing clinically developed drugs, e.g., antiparasitic drugs. The results described in this study demonstrated the inhibitory potential of quinacrine and suramin against SARS-CoV-2 main protease (3CLpro). Quinacrine and suramin molecules presented a competitive and noncompetitive inhibition mode, respectively, with IC50 values in the low micromolar range. Surface plasmon resonance (SPR) experiments demonstrated that quinacrine and suramin alone possessed a moderate or weak affinity with SARS-CoV-2 3CLpro but suramin binding increased quinacrine interaction by around a factor of eight. Using docking and molecular dynamics simulations, we identified a possible binding mode and the amino acids involved in these interactions. Our results suggested that suramin, in combination with quinacrine, showed promising synergistic efficacy to inhibit SARS-CoV-2 3CLpro. We suppose that the identification of effective, synergistic drug combinations could lead to the design of better treatments for the COVID-19 disease and repurposable drug candidates offer fast therapeutic breakthroughs, mainly in a pandemic moment. |
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| 700 | 1 | _ | |a Olivier, Danilo S. |0 0000-0003-1269-3783 |b 1 |
| 700 | 1 | _ | |a Amaral, Marcos S. |0 0000-0001-8101-6933 |b 2 |
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| 700 | 1 | _ | |a Willbold, Dieter |0 P:(DE-Juel1)132029 |b 4 |
| 700 | 1 | _ | |a Arni, Raghuvir K. |0 0000-0003-2460-1145 |b 5 |
| 700 | 1 | _ | |a Coronado, Monika A. |0 P:(DE-Juel1)180738 |b 6 |u fzj |
| 773 | _ | _ | |a 10.3390/v13050873 |g Vol. 13, no. 5, p. 873 - |0 PERI:(DE-600)2516098-9 |n 5 |p 873 - |t Viruses |v 13 |y 2021 |x 1999-4915 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/892431/files/Invoice_MDPI_viruses-1190244_1686.20EUR.pdf |
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