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With the rapid growth of the COVID-19 (coronavirus disease 2019) pandemic across the globe, therapeutic attention must be directed to fight the novel severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2). However, developing new antiviral drugs and vaccine development is time-consuming, so one of the best solutions to tackle this virus at present is to repurpose ready-to-use drugs. This paper proposes the repurposing of the Food and Drug Administration (FDA)-approved, purchasable, and naturally occurring drugs as a dual-inhibitor for the SARS-CoV-2 cysteine proteases—3Chemotrypsin-like protease or main protease (3CL(pro) or M(pro)) and Papain-like protease (PL(pro))—that are responsible for processing the translated polyprotein chain from the viral RNA-yielding functional viral proteins. For virtual screening, an unbiased, blind docking was performed, which produced the top six dual-inhibition candidates for 3CL(pro) and PL(pro). The six repurposed drugs that have been proposed block the catalytic dyad His41 and Cys145 of 3CL(pro) as well as the catalytic triad Cys111, His272, and Asp286 along with oxyanion hole-stabilizing residue Trp106 of PL(pro) in the crystal structure. Repurposing such naturally occurring drugs will not only pave the way for rapid in vitro and in vivo studies to battle the SARS-CoV-2 but will also expedite the quest for a potent anti-coronaviral drug.
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10.1016/j.crstbi.2020.12.001
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document_parses/pdf_json/cf839e2860d5c407e6907057a2a8a41f00bdcd9c.json
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document_parses/pmc_json/PMC7726703.xml.json
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Dual Targeting of 3CL(pro) and PL(pro) of SARS-CoV-2: A Novel Structure-Based Design Approach to treat COVID-19
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