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10.1021/acs.jpclett.0c03119

http://scihub22266oqcxt.onion/10.1021/acs.jpclett.0c03119
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33577324!ä!33577324

suck abstract from ncbi


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pmid33577324      J+Phys+Chem+Lett 2021 ; 12 (7): 1793-1802
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  • Kobophenol A Inhibits Binding of Host ACE2 Receptor with Spike RBD Domain of SARS-CoV-2, a Lead Compound for Blocking COVID-19 #MMPMID33577324
  • Gangadevi S; Badavath VN; Thakur A; Yin N; De Jonghe S; Acevedo O; Jochmans D; Leyssen P; Wang K; Neyts J; Yujie T; Blum G
  • J Phys Chem Lett 2021[Feb]; 12 (7): 1793-1802 PMID33577324show ga
  • In the search for inhibitors of COVID-19, we have targeted the interaction between the human angiotensin-converting enzyme 2 (ACE2) receptor and the spike receptor binding domain (S1-RBD) of SARS-CoV-2. Virtual screening of a library of natural compounds identified Kobophenol A as a potential inhibitor. Kobophenol A was then found to block the interaction between the ACE2 receptor and S1-RBD in vitro with an IC(50) of 1.81 +/- 0.04 muM and inhibit SARS-CoV-2 viral infection in cells with an EC(50) of 71.6 muM. Blind docking calculations identified two potential binding sites, and molecular dynamics simulations predicted binding free energies of -19.0 +/- 4.3 and -24.9 +/- 6.9 kcal/mol for Kobophenol A to the spike/ACE2 interface and the ACE2 hydrophobic pocket, respectively. In summary, Kobophenol A, identified through docking studies, is the first compound that inhibits SARS-CoV-2 binding to cells through blocking S1-RBD to the host ACE2 receptor and thus may serve as a good lead compound against COVID-19.
  • |*COVID-19 Drug Treatment[MESH]
  • |*Drug Design[MESH]
  • |Angiotensin-Converting Enzyme 2/*metabolism[MESH]
  • |Animals[MESH]
  • |Chlorocebus aethiops[MESH]
  • |Computer Simulation[MESH]
  • |Humans[MESH]
  • |Hydrophobic and Hydrophilic Interactions[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Protein Binding[MESH]
  • |Receptors, Coronavirus/*metabolism[MESH]
  • |SARS-CoV-2/*drug effects/metabolism[MESH]
  • |Spike Glycoprotein, Coronavirus/*metabolism[MESH]
  • |Stilbenes/*pharmacology[MESH]


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