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  • Bioactive Indolyl Diketopiperazines from the Marine Derived Endophytic Aspergillus versicolor DY180635 #MMPMID32605149
  • Ding Y; Zhu X; Hao L; Zhao M; Hua Q; An F
  • Mar Drugs 2020[Jun]; 18 (7): ä PMID32605149show ga
  • Four new indolyl diketopiperazines, aspamides A-E (1-4) and two new diketopiperazines, aspamides F-G (5-6), along with 11 known diketopiperazines and intermediates were isolated from the solid culture of Aspergillus versicolor, which is an endophyte with the sea crab (Chiromantes haematocheir). Further chiral high-performance liquid chromatography resolution gave enantiomers (+)- and (-)-4, respectively. The structures and absolute configurations of compounds 1-6 were determined by the comprehensive analyses of nuclear magnetic resonance (NMR), high-resolution mass spectrometry (HR-MS), and electronic circular dichroism (ECD) calculation. All isolated compounds were selected for the virtual screening on the coronavirus 3-chymoretpsin-like protease (Mpro) of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), and the docking scores of compounds 1-2, 5, 6, 8 and 17 were top among all screened molecules, may be helpful in fighting with Corona Virus Disease-19 (COVID-19) after further studies.
  • |*Antiviral Agents/chemistry/metabolism[MESH]
  • |Aquatic Organisms/*chemistry[MESH]
  • |Aspergillus/*chemistry[MESH]
  • |Betacoronavirus/metabolism[MESH]
  • |Chromatography, High Pressure Liquid[MESH]
  • |Coronavirus 3C Proteases[MESH]
  • |Cysteine Endopeptidases/chemistry/*metabolism[MESH]
  • |Diketopiperazines/*chemistry/*metabolism[MESH]
  • |Drug Evaluation, Preclinical[MESH]
  • |Magnetic Resonance Spectroscopy[MESH]
  • |Mass Spectrometry[MESH]
  • |Molecular Docking Simulation[MESH]
  • |SARS-CoV-2[MESH]
  • |Stereoisomerism[MESH]
  • |User-Computer Interface[MESH]
  • |Viral Nonstructural Proteins/chemistry/*metabolism[MESH]

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  • suck abstract from ncbi

    ä 7.18 2020