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  • Clean Grinding Technique: A Facile Synthesis and In Silico Antiviral Activity of Hydrazones, Pyrazoles, and Pyrazines Bearing Thiazole Moiety against SARS-CoV-2 Main Protease (M(pro)) #MMPMID33036293
  • Abu-Melha S; Edrees MM; Riyadh SM; Abdelaziz MR; Elfiky AA; Gomha SM
  • Molecules 2020[Oct]; 25 (19): ä PMID33036293show ga
  • A novel series of some hydrazones bearing thiazole moiety were generated via solvent-drop grinding of thiazole carbohydrazide 2 with various carbonyl compounds. Also, dehydrative-cyclocondensation of 2 with active methylene compounds or anhydrides gave the respective pyarzole or pyrazine derivatives. The structures of the newly synthesized compounds were established based on spectroscopic evidences and their alternative syntheses. Additionally, the anti-viral activity of all the products was tested against SARS-CoV-2 main protease (M(pro)) using molecular docking combined with molecular dynamics simulation (MDS). The average binding affinities of the compounds 3a, 3b, and 3c (-8.1 +/- 0.33 kcal/mol, -8.0 +/- 0.35 kcal/mol, and -8.2 +/- 0.21 kcal/mol, respectively) are better than that of the positive control Nelfinavir (-6.9 +/- 0.51 kcal/mol). This shows the possibility of these three compounds to effectively bind to SARS-CoV-2 Mpro and hence, contradict the virus lifecycle.
  • |Antiviral Agents/*chemical synthesis/pharmacology[MESH]
  • |Betacoronavirus/chemistry/drug effects/*enzymology[MESH]
  • |Binding Sites[MESH]
  • |COVID-19[MESH]
  • |Coronavirus 3C Proteases[MESH]
  • |Coronavirus Infections/drug therapy[MESH]
  • |Cysteine Endopeptidases/chemistry/metabolism[MESH]
  • |Drug Discovery[MESH]
  • |Humans[MESH]
  • |Hydrazones/*chemical synthesis/pharmacology[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Molecular Dynamics Simulation[MESH]
  • |Pandemics[MESH]
  • |Pneumonia, Viral/drug therapy[MESH]
  • |Protease Inhibitors/*chemical synthesis/pharmacology[MESH]
  • |Protein Binding[MESH]
  • |Protein Conformation, alpha-Helical[MESH]
  • |Protein Conformation, beta-Strand[MESH]
  • |Protein Interaction Domains and Motifs[MESH]
  • |Pyrazines/*chemical synthesis/pharmacology[MESH]
  • |Pyrazoles/*chemical synthesis/pharmacology[MESH]
  • |SARS-CoV-2[MESH]
  • |Thermodynamics[MESH]
  • |User-Computer Interface[MESH]
  • |Viral Nonstructural Proteins/*antagonists & inhibitors/chemistry/metabolism[MESH]

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  • suck abstract from ncbi

    ä 19.25 2020