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  • Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach #MMPMID32956664
  • Belhassan A; En-Nahli F; Zaki H; Lakhlifi T; Bouachrine M
  • Life Sci 2020[Dec]; 262 (ä): 118469 PMID32956664show ga
  • Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a major need. With this idea, docking study was executed on eighteen imidazole derivatives based on 7-chloro-4-aminoquinoline against novel Coronavirus (SARS-CoV-2). In this study, we carried out a docking study of these molecules in the active site of SARS-CoV-2 main protease. The result indicate that Molecules N degrees 3, 7 and 14 have more binding energy with SARS-CoV-2 main protease recently crystallized (pdb code 6LU7) in comparison with the other imidazole derivatives and the two drug; Chloroquine and hydroxychloroquine. Because of the best energy of interaction, these three molecules could have the most potential antiviral treatment of COVID-19 than the other studied compounds. The structures with best affinity in the binding site of the protease have more than 3 cycles and electronegative atoms in the structure. This may increase the binding affinity of these molecules because of formation of pi-bonds, halogen interactions and/or Hydrogen bond interactions between compounds and the enzyme. So, compounds with more cycles and electronegative atoms could have a potent inhibition of SARS-CoV-2 main protease.
  • |*Molecular Docking Simulation[MESH]
  • |Aminoquinolines/pharmacology[MESH]
  • |Binding Sites/drug effects[MESH]
  • |COVID-19/drug therapy[MESH]
  • |Chloroquine/pharmacology[MESH]
  • |Coronavirus 3C Proteases/*antagonists & inhibitors[MESH]
  • |Hydroxychloroquine/pharmacology[MESH]
  • |Imidazoles/chemistry/*pharmacology[MESH]
  • |Molecular Structure[MESH]
  • |Pandemics[MESH]
  • |Protease Inhibitors/*pharmacology[MESH]
  • |SARS-CoV-2/*drug effects/*enzymology[MESH]

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  • suck abstract from ncbi

    118469 ä.262 2020