Any feedback?
Please rate this page
(literature.php)
(0/150)

BRENDA support

Literature summary for 3.4.22.69 extracted from

  • Motiwale, M.; Yadav, N.; Kumar, S.; Kushwaha, T.; Choudhir, G.; Sharma, S.; Singour, P.
    Finding potent inhibitors for COVID-19 main protease (Mpro) an in silico approach using SARS-CoV-3CL protease inhibitors for combating CORONA (2022), J. Biomol. Struct. Dyn., 40, 1534-1545 .
    View publication on PubMed
Search for more literature for 3.4.22.69

Inhibitors

Inhibitors Comment Organism Structure
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-1,3-diphenyl-4,5-dihydro-1H-pyrazol-5-one binding free energy -98.76 kJ/mol, compound shows favorable pharmacokinetic and drug-like properties Severe acute respiratory syndrome coronavirus 2
4-[[(4Z)-1-(3-chlorophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl]benzoic acid binding free energy-160.63 kJ/mol, compound shows favorable pharmacokinetic and drug-like properties Severe acute respiratory syndrome coronavirus 2
4-[[(4Z)-1-(4-chlorophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl]benzoic acid binding free energy-159.59 kJ/mol, compound shows favorable pharmacokinetic and drug-like properties Severe acute respiratory syndrome coronavirus 2
4-[[(4Z)-5-oxo-1,3-diphenyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl]benzoic acid binding free energy -178.83 kJ/mol, compound shows favorable pharmacokinetic and drug-like properties Severe acute respiratory syndrome coronavirus 2
5-amino-1-[2-(1-benzothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indole-2,3-dione binding free energy -169.15 kJ/mol, compound shows favorable pharmacokinetic and drug-like properties Severe acute respiratory syndrome coronavirus 2
additional information molecular docking approach in conjugation with molecular dynamics simulations to find potential inhibitors of Mpro. N-substituted isatin derivatives and pyrazolone compounds can be used as a potent inhibitor and may possess an anti-viral activity against SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2
N-(4-[[(4Z)-5-oxo-1,3-diphenyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl]phenyl)acetamide binding free energy -225.01 kJ/mol, compound shows favorable pharmacokinetic and drug-like properties Severe acute respiratory syndrome coronavirus 2

Organism

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

Source Tissue

Source Tissue Comment Organism Textmining