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10.1016/j.fct.2021.112057

http://scihub22266oqcxt.onion/10.1016/j.fct.2021.112057
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suck abstract from ncbi


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pmid33592201      Food+Chem+Toxicol 2021 ; 150 (ä): 112057
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  • Glossary of phytoconstituents: Can these be repurposed against SARS CoV-2? A quick in silico screening of various phytoconstituents from plant Glycyrrhiza glabra with SARS CoV-2 main protease #MMPMID33592201
  • Hejazi II; Beg MA; Imam MA; Athar F; Islam A
  • Food Chem Toxicol 2021[Apr]; 150 (ä): 112057 PMID33592201show ga
  • World is familiar with the viral pathogen Severe Acute Respiratory Syndrome Coronavirus 2 (SARS CoV-2). The principle working enzymes of SARS CoV-2 have been identified as main proteases 3Cl pro which act as main regulators for SARS infection. The need for therapy is required immediately pertaining to the vulnerable conditions. Protein-ligand studies are imperative for understanding the functioning of biological interactions as they are crucial in providing a hypothetical origin for the design and unearthing of novel drug targets. Phytoconstituents from Glycyrrhiza glabra, earlier reported to be anticancerous in nature were used as repurposed drugs against SARS CoV-2 main protease 3Clpro. We analyzed the molecular interactions of protein-phytocompounds, by AutoDock Vina 4.2 tools. The best interactions of each algorithm were subjected to molecular dynamic (MD) simulations to have an insight of the molecular dynamic mechanisms involved. Selected phytoconstituents gave a good score for binding affinity with the main protease 6LU7 of SARS CoV-2 as compared to the antiviral drugs already being used in the disease therapy. DehydroglyasperinC(-8.7,-8.1,-6.7,-7.1)kcal/mol, Licochalcone D(-8.4,-8.2,-7.1,-7.9) kcal/mol, Liquiritin(-8.6,-9.0,-7.2,-7.8) kcal/mol have showed energy interactions with 3Clpro better than many FDA approved repurposed drugs; Remdesvir, Favipiravir, and Hydroxychloroquine. MD Simulation also corelates our findings for molecular docking studies.
  • |Antiviral Agents/*pharmacology[MESH]
  • |Computer Simulation[MESH]
  • |Coronavirus 3C Proteases/*antagonists & inhibitors[MESH]
  • |Drug Evaluation, Preclinical/methods[MESH]
  • |Glycyrrhiza/*chemistry[MESH]
  • |Molecular Dynamics Simulation[MESH]
  • |Plant Extracts/*pharmacology[MESH]
  • |Protein Structure, Tertiary[MESH]


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