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10.1080/07391102.2021.1904003

http://scihub22266oqcxt.onion/10.1080/07391102.2021.1904003
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33764269!ä!33764269

suck abstract from ncbi


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pmid33764269      J+Biomol+Struct+Dyn 2022 ; 40 (17): 7852-7867
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  • Isatin-based virtual high throughput screening, molecular docking, DFT, QM/MM, MD and MM-PBSA study of novel inhibitors of SARS-CoV-2 main protease #MMPMID33764269
  • Varadharajan V; Arumugam GS; Shanmugam S
  • J Biomol Struct Dyn 2022[Oct]; 40 (17): 7852-7867 PMID33764269show ga
  • Coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is a rapidly growing health care emergency across the world. One of the viral proteases called main protease or Mpro, plays a crucial role in the replication of SARS-CoV-2. As the structure of Mpro of SARS-CoV-2 is similar to the Mpro of SARS-CoV-1 (responsible for SARS outbreak between 2002 and 2004), we hypothesize that the inhibitors of SARS-CoV-1 Mpro can also inhibit the Mpro of SARS-CoV-2. To test this hypothesis, a total of 79 isatin derivatives, which inhibited Mpro activity under in vitro conditions, were selected from the literature, and then screened through AutoDock Vina. The chemical features of the top 5 isatin derivatives with low binding energies (-8.5 to -8.2 kcal/mol) were used to screen similar types of compounds from several small-molecule libraries containing 15856508 compounds. A total of 1,609 compounds with similarity score >/= 6 were screened and then subjected to docking as well as ADME analysis. Among the compounds screened, 4 ligands form Zinc drug-like library (ZINC000008848565, ZINC000009513563, ZINC000036759789 and ZINC000046053855) showed good ADMET properties, low binding energy (-8.4 to -8.6 kcal/mol), low interaction energy (-72.62 to -50.01 kcal/mol) and high structural stability with Mpro. Hence, the selected ligands might serve as the lead candidates for further wet laboratory validation, optimization and development.Communicated by Ramaswamy H. Sarma.
  • |*COVID-19 Drug Treatment[MESH]
  • |*Isatin/pharmacology[MESH]
  • |Coronavirus 3C Proteases[MESH]
  • |High-Throughput Screening Assays[MESH]
  • |Humans[MESH]
  • |Ligands[MESH]
  • |Molecular Docking Simulation[MESH]
  • |Molecular Dynamics Simulation[MESH]
  • |Protease Inhibitors/chemistry/pharmacology[MESH]
  • |SARS-CoV-2[MESH]


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