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  • Targeting the SARS-CoV-2 main protease using FDA-approved Isavuconazonium, a P2-P3 alpha-ketoamide derivative and Pentagastrin: An in-silico drug discovery approach #MMPMID32920239
  • Achilonu I; Iwuchukwu EA; Achilonu OJ; Fernandes MA; Sayed Y
  • J Mol Graph Model 2020[Dec]; 101 (ä): 107730 PMID32920239show ga
  • The SARS-CoV-2 main protease (M(pro)) is an attractive target towards discovery of drugs to treat COVID-19 because of its key role in virus replication. The atomic structure of M(pro) in complex with an alpha-ketoamide inhibitor (Lig13b) is available (PDB ID:6Y2G). Using 6Y2G and the prior knowledge that protease inhibitors could eradicate COVID-19, we designed a computational study aimed at identifying FDA-approved drugs that could interact with M(pro). We searched the DrugBank and PubChem for analogs and built a virtual library containing approximately 33,000 conformers. Using high-throughput virtual screening and ligand docking, we identified Isavuconazonium, a ketoamide inhibitor (alpha-KI) and Pentagastrin as the top three molecules (Lig13b as the benchmark) based on docking energy. The DeltaGbind of Lig13b, Isavuconazonium, alpha-KI, Pentagastrin was -28.1, -45.7, -44.7, -34.8 kcal/mol, respectively. Molecular dynamics simulation revealed that these ligands are stable within the M(pro) active site. Binding of these ligands is driven by a variety of non-bonded interaction, including polar bonds, H-bonds, van der Waals and salt bridges. The overall conformational dynamics of the complexed-M(pro) was slightly altered relative to apo-M(pro). This study demonstrates that three distinct classes molecules, Isavuconazonium (triazole), alpha-KI (ketoamide) and Pentagastrin (peptide) could serve as potential drugs to treat patients with COVID-19.
  • |Antiviral Agents/chemistry/pharmacology[MESH]
  • |Catalytic Domain[MESH]
  • |Computer Simulation[MESH]
  • |Coronavirus 3C Proteases[MESH]
  • |Cysteine Endopeptidases/*chemistry/metabolism[MESH]
  • |Databases, Pharmaceutical[MESH]
  • |Drug Approval[MESH]
  • |Drug Discovery[MESH]
  • |Drug Repositioning[MESH]
  • |High-Throughput Screening Assays/methods[MESH]
  • |Ligands[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Molecular Dynamics Simulation[MESH]
  • |Nitriles/chemistry/*pharmacology[MESH]
  • |Pentagastrin/chemistry/*pharmacology[MESH]
  • |Protease Inhibitors/chemistry/*pharmacology[MESH]
  • |Pyridines/chemistry/*pharmacology[MESH]
  • |Triazoles/chemistry/*pharmacology[MESH]
  • |United States[MESH]
  • |United States Food and Drug Administration[MESH]
  • |Viral Nonstructural Proteins/*antagonists & inhibitors/*chemistry/metabolism[MESH]

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  • suck abstract from ncbi

    107730 ä.101 2020