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Literature summary for 3.4.21.B60 extracted from

  • Alzain, A.A.; Elbadwi, F.A.; Alsamani, F.O.
    Discovery of novel TMPRSS2 inhibitors for COVID-19 using in silico fragment-based drug design, molecular docking, molecular dynamics, and quantum mechanics studies (2022), Inform. Med. Unlocked, 29, 100870 .
    View publication on PubMedView publication on EuropePMC
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Crystallization (Commentary)

Crystallization (Comment) Organism
homology modeling of TMPRSS2 protein and application of the fragment-based drug design technique to develop effective TMPRSS2 inhibitors. Catalytic residues are His 296 Asp 345, and Ser 441, and residues Asp435, Ser460, Gly462 are invorlved in substrate binding Homo sapiens

Inhibitors

Inhibitors Comment Organism Structure
(3R)-1-[(3-[(1R)-1-amino-2-[(3S,4R)-1-[[4-(aminomethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]ethyl]phenyl)methyl]piperidin-3-ol inhibitor developed by fragment-based drug design Homo sapiens
(3R,4R)-1-[[4-(aminomethyl)phenyl]methyl]-4-(2-[(1R,2Z)-2-[(5-hydroxy-2-methoxyphenyl)methylidene]cyclobutyl]ethyl)pyrrolidin-3-ol inhibitor developed by fragment-based drug design Homo sapiens
(3S)-1-[(3-[(1S)-1-amino-3-[(3S,4R)-1-[[4-(aminomethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]propyl]phenyl)methyl]piperidin-3-ol inhibitor developed by fragment-based drug design Homo sapiens
(3S)-3-(aminomethyl)-5-[(3R,4S)-1-[[4-(aminomethyl)phenyl]methyl]-4-methylpyrrolidin-3-yl]-1-(3,4-dihydroisoquinolin-2(1H)-yl)pentan-1-one inhibitor developed by fragment-based drug design Homo sapiens
(3S)-4-[(3R)-3-amino-3-(4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl)propyl]-1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-ol inhibitor developed by fragment-based drug design Homo sapiens
(4S)-4-amino-5-[(3R,4S)-1-[[4-(aminomethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-1-(1,4-dihydro-3H-2,3-benzoxazin-3-yl)pentan-1-one inhibitor developed by fragment-based drug design Homo sapiens
(4S)-4-amino-7-[(3R,4R)-1-[[4-(aminomethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-1-(1,4-dihydro-3H-2,3-benzoxazin-3-yl)heptan-1-one inhibitor developed by fragment-based drug design Homo sapiens
3-[(Z)-[(2R,3R)-3-amino-2-[3-[(3S)-1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]propyl]cyclobutylidene]methyl]-4-methoxyphenol inhibitor developed by fragment-based drug design Homo sapiens
5-[(1R,3R)-3-[[(3S)-3-acetamidopiperidin-1-yl]methyl]-1-aminocyclobutyl]-N-(2,3-dihydro-1H-isoindol-4-yl)-N2-methyl-D-norvalinamide inhibitor developed by fragment-based drug design Homo sapiens
5-[(1r,3S)-1-amino-3-[(2-methylpyridin-4-yl)amino]cyclobutyl]-N-[(1R)-4,6-difluoro-2,3-dihydro-1H-inden-1-yl]-D-norvalinamide inhibitor developed by fragment-based drug design Homo sapiens
additional information homology modeling of TMPRSS2 protein and application of the fragment-based drug design technique to develop effective TMPRSS2 inhibitors reveals 10 molecules with docking score below -14.982 kcal/mol compared to ambroxol with a docking score of - 6.464 kcal/mol Homo sapiens

Organism

Organism UniProt Comment Textmining
Homo sapiens
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