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000892431 1001_ $$0P:(DE-Juel1)179561$$aEberle, Raphael$$b0$$eCorresponding author$$ufzj
000892431 245__ $$aThe Repurposed Drugs Suramin and Quinacrine Cooperatively Inhibit SARS-CoV-2 3CLpro In Vitro
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000892431 520__ $$aSince the first report of a new pneumonia disease in December 2019 (Wuhan, China) the WHO reported more than 148 million confirmed cases and 3.1 million losses globally up to now. The causative agent of COVID-19 (SARS-CoV-2) has spread worldwide, resulting in a pandemic of unprecedented magnitude. To date, several clinically safe and efficient vaccines (e.g., Pfizer-BioNTech, Moderna, Johnson & Johnson, and AstraZeneca COVID-19 vaccines) as well as drugs for emergency use have been approved. However, increasing numbers of SARS-Cov-2 variants make it imminent to identify an alternative way to treat SARS-CoV-2 infections. A well-known strategy to identify molecules with inhibitory potential against SARS-CoV-2 proteins is repurposing clinically developed drugs, e.g., antiparasitic drugs. The results described in this study demonstrated the inhibitory potential of quinacrine and suramin against SARS-CoV-2 main protease (3CLpro). Quinacrine and suramin molecules presented a competitive and noncompetitive inhibition mode, respectively, with IC50 values in the low micromolar range. Surface plasmon resonance (SPR) experiments demonstrated that quinacrine and suramin alone possessed a moderate or weak affinity with SARS-CoV-2 3CLpro but suramin binding increased quinacrine interaction by around a factor of eight. Using docking and molecular dynamics simulations, we identified a possible binding mode and the amino acids involved in these interactions. Our results suggested that suramin, in combination with quinacrine, showed promising synergistic efficacy to inhibit SARS-CoV-2 3CLpro. We suppose that the identification of effective, synergistic drug combinations could lead to the design of better treatments for the COVID-19 disease and repurposable drug candidates offer fast therapeutic breakthroughs, mainly in a pandemic moment.
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000892431 7001_ $$00000-0003-1269-3783$$aOlivier, Danilo S.$$b1
000892431 7001_ $$00000-0001-8101-6933$$aAmaral, Marcos S.$$b2
000892431 7001_ $$0P:(DE-Juel1)171922$$aGering, Ian$$b3
000892431 7001_ $$0P:(DE-Juel1)132029$$aWillbold, Dieter$$b4
000892431 7001_ $$00000-0003-2460-1145$$aArni, Raghuvir K.$$b5
000892431 7001_ $$0P:(DE-Juel1)180738$$aCoronado, Monika A.$$b6$$ufzj
000892431 773__ $$0PERI:(DE-600)2516098-9$$a10.3390/v13050873$$gVol. 13, no. 5, p. 873 -$$n5$$p873 -$$tViruses$$v13$$x1999-4915$$y2021
000892431 8564_ $$uhttps://juser.fz-juelich.de/record/892431/files/Invoice_MDPI_viruses-1190244_1686.20EUR.pdf
000892431 8564_ $$uhttps://juser.fz-juelich.de/record/892431/files/viruses-13-00873-v2.pdf$$yOpenAccess
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