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Literature summary for 3.4.22.B80 extracted from

  • Naidoo, D.; Roy, A.; Kar, P.; Mutanda, T.; Anandraj, A.
    Cyanobacterial metabolites as promising drug leads against the Mpro and PLpro of SARS-CoV-2 an in silico analysis (2020), J. Biomol. Struct. Dyn., 2020, 1-13 .
    View publication on PubMedView publication on EuropePMC
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Inhibitors

Inhibitors Comment Organism Structure
additional information the inhibitory prospects of 23 cyanobacterial metabolites that have been considered as promising drug targets is explored. The analysis reveales that the metabolites cylindrospermopsin, deoxycylindrospermopsin, carrageenan, cryptophycin 52, eucapsitrione, tjipanazole, tolyporphin and apratoxin A exhibit promising inhibitory potential against SARS-CoV-2 Mpro based on the binding energy scores of the interactions. The compounds cryptophycin 1, cryptophycin 52 and deoxycylindrospermopsin display significant inhibitory prospects against the enzyme PLpro of SARS-CoV-2, as evident from the binding energies. Subsequent analysis of physicochemical features, potential toxicity, molecular dynamics simulations and molecular mechanics-Poisson-Boltzmann surface area (MMPBSA) energy scoring function establish deoxycylindrospermopsin as the most promising common inhibitory candidate against the enzyme Severe acute respiratory syndrome coronavirus 2

Organism

Organism UniProt Comment Textmining
Severe acute respiratory syndrome coronavirus 2
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 SARS-CoV-2
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Synonyms

Synonyms Comment Organism
SARS-CoV-2 PLpro
-
 Severe acute respiratory syndrome coronavirus 2

General Information

General Information Comment Organism
physiological function proteolytically processes viral polyproteins and facilitates viral replication Severe acute respiratory syndrome coronavirus 2