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Literature summary for 3.4.22.69 extracted from

  • Alici, H.; Tahtaci, H.; Demir, K.
    Design and various in silico studies of the novel curcumin derivatives as potential candidates against COVID-19-associated main enzymes (2022), Comput. Biol. Chem., 98, 107657 .
    View publication on PubMedView publication on EuropePMC
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Inhibitors

Inhibitors Comment Organism Structure
(3E,5E)-3-[(3,4-dibromophenyl)methylidene]-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]-1-methylpiperidin-4-one binding affinity -9.5 kcal/mol, binding free energy -223.0 kcal/mol Severe acute respiratory syndrome coronavirus 2
(3E,5E)-3-[(3,4-dichlorophenyl)methylidene]-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]-1-methylpiperidin-4-one binding affinity -9.6 kcal/mol, binding free energy -217.1 kcal/mol Severe acute respiratory syndrome coronavirus 2
(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]-1-methylpiperidin-4-one binding affinity -9.6 kcal/mol, binding free energy -197.9 kcal/mol Severe acute respiratory syndrome coronavirus 2
(3E,5E)-3-[(3,4-dihydroxyhenyl)methylidene]-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]-1-methylpiperidin-4-one binding free energy -228.5 Severe acute respiratory syndrome coronavirus 2
(3E,5E)-3-[(4-fluorophenyl)methylidene]-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]-1-methylpiperidin-4-one binding affinity -9.5 kcal/mol, binding free energy -194.1 kcal/mol Severe acute respiratory syndrome coronavirus 2
additional information curcumin derivatives with reliable ADME profile and high molecular binding potency as inhibitors of PLpro. High-affinity ligand-PLpro protein complexes involve residues Lys157, Glu161, Asp164, Arg166, Glu167, Met208, Pro247, Pro248, Tyr264, Tyr273 and Asp302 residues of PLpro Severe acute respiratory syndrome coronavirus 2
remdesivir binding affinity -8.8 kcal/mol, binding free energy -241.4 kcal/mol Severe acute respiratory syndrome coronavirus 2

Organism

Organism UniProt Comment Textmining
Severe acute respiratory syndrome coronavirus 2 P0DTD1 replicase polyprotein 1ab
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