Molecular docking of cathepsin L inhibitors in the binding site of papain

scientific article published on 4 July 2008

Molecular docking of cathepsin L inhibitors in the binding site of papain is …
instance of (P31):
scholarly articleQ13442814

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P8978DBLP publication IDjournals/jcisd/BeaversMSPDCHS08
P356DOI10.1021/CI800085C
P932PMC publication ID2923042
P698PubMed publication ID18598021
P5875ResearchGate publication ID5255406

P50authorDonna HurynQ42633709
P2093author name stringAmos B Smith
Barry S Cooperman
Scott L Diamond
Michael C Myers
Mary Pat Beavers
Parag P Shah
Jeremy E Purvis
P2860cites workThe Protein Data BankQ24515306
New drugs for neglected diseases: from pipeline to patientsQ24802169
Inhibition mechanism of cathepsin L-specific inhibitors based on the crystal structure of papain-CLIK148 complexQ27620728
Design of noncovalent inhibitors of human cathepsin L. From the 96-residue proregion to optimized tripeptidesQ27639963
Crystal structure of papain-E64-c complex. Binding diversity of E64-c to papain S2 and S3 subsitesQ27642171
Use of papain as a model for the structure-based design of cathepsin K inhibitors: crystal structures of two papain-inhibitor complexes demonstrate binding to S'-subsitesQ27765850
On the size of the active site in proteases. I. PapainQ27860826
The crystal structure of human cathepsin L complexed with E-64Q28237390
Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexesQ29616736
Kinetic characterization and molecular docking of a novel, potent, and selective slow-binding inhibitor of human cathepsin LQ33327656
Cysteine protease inhibitors as chemotherapy for parasitic infectionsQ33649956
Cysteine proteinases and the pathogenesis of amebiasisQ33886180
Target-based drug discovery for malaria, leishmaniasis, and trypanosomiasisQ33927718
Functional expression of falcipain, a Plasmodium falciparum cysteine proteinase, supports its role as a malarial hemoglobinase.Q35415207
Cysteine protease inhibitors block Toxoplasma gondii microneme secretion and cell invasionQ35635992
Identification and synthesis of a unique thiocarbazate cathepsin L inhibitorQ39035003
Overexpression of cruzipain, the major cysteine proteinase of Trypanosoma cruzi, is associated with enhanced metacyclogenesisQ39528071
Identification of Leishmania major cysteine proteinases as targets of the immune response in humansQ43545550
Aziridine-2,3-dicarboxylate inhibitors targeting the major cysteine protease of Trypanosoma brucei as lead trypanocidal agentsQ46974998
Aziridide-Based Inhibitors of Cathepsin L: Synthesis, Inhibition Activity, and Docking StudiesQ61066429
Structure based development of novel specific inhibitors for cathepsin L and cathepsin S in vitro and in vivoQ73077056
P433issue7
P304page(s)1464-1472
P577publication date2008-07-04
P1433published inJournal of Chemical Information and ModelingQ3007982
P1476titleMolecular docking of cathepsin L inhibitors in the binding site of papain
P478volume48

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cites work (P2860)
Q89634052A Review of Small Molecule Inhibitors and Functional Probes of Human Cathepsin L
Q34051627A small-molecule oxocarbazate inhibitor of human cathepsin L blocks severe acute respiratory syndrome and ebola pseudotype virus infection into human embryonic kidney 293T cells.
Q37839350Cell entry of enveloped viruses.
Q33412456Computational analysis of the cathepsin B inhibitors activities through LR-MMPBSA binding affinity calculation based on docked complex
Q42001497Design, synthesis and biological evaluation of a library of thiocarbazates and their activity as cysteine protease inhibitors
Q96018100High throughput virtual screening reveals SARS-CoV-2 multi-target binding natural compounds to lead instant therapy for COVID-19 treatment
Q28833848Is It Reliable to Use Common Molecular Docking Methods for Comparing the Binding Affinities of Enantiomer Pairs for Their Protein Target?
Q38799069Microbial inhibitors of cysteine proteases.
Q33974696Multi-conformation 3D QSAR study of benzenesulfonyl-pyrazol-ester compounds and their analogs as cathepsin B inhibitors
Q33535606QSAR models for predicting cathepsin B inhibition by small molecules--continuous and binary QSAR models to classify cathepsin B inhibition activities of small molecules
Q39991328Self-organizing molecular fingerprints: a ligand-based view on drug-like chemical space and off-target prediction
Q33508911The identification, characterization and optimization of small molecule probes of cysteine proteases: experiences of the Penn Center for Molecular Discovery with cathepsin B and cathepsin L.

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