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10.1042/BSR20201256

http://scihub22266oqcxt.onion/10.1042/BSR20201256
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suck abstract from ncbi


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pmid32441299      Biosci+Rep 2020 ; 40 (6): ä
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  • Glecaprevir and Maraviroc are high-affinity inhibitors of SARS-CoV-2 main protease: possible implication in COVID-19 therapy #MMPMID32441299
  • Shamsi A; Mohammad T; Anwar S; AlAjmi MF; Hussain A; Rehman MT; Islam A; Hassan MI
  • Biosci Rep 2020[Jun]; 40 (6): ä PMID32441299show ga
  • Due to the lack of efficient therapeutic options and clinical trial limitations, the FDA-approved drugs can be a good choice to handle Coronavirus disease (COVID-19). Many reports have enough evidence for the use of FDA-approved drugs which have inhibitory potential against target proteins of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Here, we utilized a structure-based drug design approach to find possible drug candidates from the existing pool of FDA-approved drugs and checked their effectiveness against the SARS-CoV-2. We performed virtual screening of the FDA-approved drugs against the main protease (Mpro) of SARS-CoV-2, an essential enzyme, and a potential drug target. Using well-defined computational methods, we identified Glecaprevir and Maraviroc (MVC) as the best inhibitors of SARS-CoV-2 Mpro. Both drugs bind to the substrate-binding pocket of SARS-CoV-2 Mpro and form a significant number of non-covalent interactions. Glecaprevir and MVC bind to the conserved residues of substrate-binding pocket of SARS-CoV-2 Mpro. This work provides sufficient evidence for the use of Glecaprevir and MVC for the therapeutic management of COVID-19 after experimental validation and clinical manifestations.
  • |Aminoisobutyric Acids[MESH]
  • |Antiviral Agents/chemistry/metabolism/pharmacology[MESH]
  • |Betacoronavirus/drug effects/*enzymology[MESH]
  • |Computer Simulation[MESH]
  • |Cyclopropanes[MESH]
  • |Drug Evaluation, Preclinical/methods[MESH]
  • |Lactams, Macrocyclic[MESH]
  • |Leucine/analogs & derivatives[MESH]
  • |Maraviroc/chemistry/metabolism/*pharmacology[MESH]
  • |Molecular Structure[MESH]
  • |Proline/analogs & derivatives[MESH]
  • |Protease Inhibitors/chemistry/metabolism/*pharmacology[MESH]
  • |Quinoxalines/chemistry/metabolism/*pharmacology[MESH]
  • |SARS-CoV-2[MESH]


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