Title : Identification of a potential SARS-CoV2 inhibitor via molecular dynamics simulations and amino acid decomposition analysis.

Pub. Date : 2021 Oct

PMID : 32705953






4 Functional Relationships(s)
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1 In an attempt to identify new and potential SARS-CoV2 inhibitors targeting specific enzyme of the pathogen, a few induced fit models of SARS-CoV2 main protease (Mpro) including N-aryl amide and aryl sulfonamide based fragments were subjected to a multi-step in silico strategy. n-aryl amide NEWENTRY Severe acute respiratory syndrome-related coronavirus
2 In an attempt to identify new and potential SARS-CoV2 inhibitors targeting specific enzyme of the pathogen, a few induced fit models of SARS-CoV2 main protease (Mpro) including N-aryl amide and aryl sulfonamide based fragments were subjected to a multi-step in silico strategy. aryl sulfonamide NEWENTRY Severe acute respiratory syndrome-related coronavirus
3 Highlights A few N-aryl amide/aryl sulfonamide based fragments were subjected to a multi-step in silico strategy to afford potential SARS-CoV2 Mpro inhibitors. n-aryl amide NEWENTRY Severe acute respiratory syndrome-related coronavirus
4 Highlights A few N-aryl amide/aryl sulfonamide based fragments were subjected to a multi-step in silico strategy to afford potential SARS-CoV2 Mpro inhibitors. aryl sulfonamide NEWENTRY Severe acute respiratory syndrome-related coronavirus