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10.1080/07391102.2020.1822209

http://scihub22266oqcxt.onion/10.1080/07391102.2020.1822209
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32948103!7544925!32948103
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suck abstract from ncbi


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pmid32948103      J+Biomol+Struct+Dyn 2022 ; 40 (3): 1101-1108
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  • A computational approach to drug repurposing against SARS-CoV-2 RNA dependent RNA polymerase (RdRp) #MMPMID32948103
  • Ribaudo G; Ongaro A; Oselladore E; Zagotto G; Memo M; Gianoncelli A
  • J Biomol Struct Dyn 2022[Feb]; 40 (3): 1101-1108 PMID32948103show ga
  • The spread of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) caused a worldwide outbreak of coronavirus disease 19 (COVID-19), which rapidly evolved as a global concern. The efforts of the scientific community are pointed towards the identification of promptly available therapeutic options. RNA-dependent RNA polymerase (RdRp) is a promising target for developing small molecules to contrast SARS-CoV-2 replication. Modern computational tools can boost identification and repurposing of known drugs targeting RdRp. We here report the results regarding the screening of a database containing more than 8800 molecules, including approved, experimental, nutraceutical, illicit, withdrawn and investigational compounds. The molecules were docked against the cryo-electron microscopy structure of SARS-CoV-2 RdRp, optimized by means of molecular dynamics (MD) simulations. The adopted three-stage ensemble docking study underline that compounds formerly developed as kinase inhibitors may interact with RdRp.Communicated by Ramaswamy H. Sarma.
  • |*COVID-19[MESH]
  • |*Drug Repositioning[MESH]
  • |Antiviral Agents/pharmacology[MESH]
  • |Cryoelectron Microscopy[MESH]
  • |Humans[MESH]
  • |Molecular Docking Simulation[MESH]
  • |RNA, Viral[MESH]
  • |RNA-Dependent RNA Polymerase[MESH]


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