Dual Inhibitors of SARS-CoV-2 3CL Protease and Human Cathepsin L Containing Glutamine Isosteres Are Anti-CoV-2 Agents. [PDF]
J Am Chem SocKumar V +10 more
europepmc +1 more source
FLUFF-BALL, a Fuzzy Superposition and QSAR Technique - Towards an Automated Computational Detection of Biologically Active Compounds Using Multivariate Methods (FLUFF-BALL, sumea superpositio ja QSAR-menetelmä - Tavoitteena bioaktiivisten molekyylien automaattinen tietokoneavusteinen tunnistaminen hyödyntäen monimuuttujamenetelmiä) [PDF]
Korhonen, Samuli-Petrus
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Identification of a New Class of Nonpeptidic Inhibitors of Cruzain [PDF]
Journal of the American Chemical Society, 2008 Cruzain is the major cysteine protease of Trypanosoma cruzi, which is the causative agent of Chagas disease and is a promising target for the development of new chemotherapy. With the goal of developing potent nonpeptidic inhibitors of cruzain, the substrate activity screening (SAS) method was used to screen a library of protease substrates initially ...
James H Mckerrow, Jonathan A Ellman
exaly +3 more sources
Structural determinants of specificity in the cysteine protease cruzain [PDF]
Protein Science, 1997 AbstractThe structure of cruzain, an essential protease from the parasite Trypanosoma cruzi, was determined by X‐ray crystallography bound to two different covalent inhibitors. The cruzain S2 specificity pocket is able to productively bind both arginine and phenylalanine residues.
Charles S Craik
exaly +3 more sources
Dipeptidyl Nitroalkenes as Potent Reversible Inhibitors of Cysteine Proteases Rhodesain and Cruzain [PDF]
ACS Medicinal Chemistry Letters, 2016 Dipeptidyl nitroalkenes are potent reversible inhibitors of cysteine proteases. Inhibitor 11 resulted to be the most potent one with Ki values of 0.49 and 0.44 nM against rhodesain and cruzain, respectively. According to enzymatic dilution and dialysis experiments, as well as computational and NMR studies, dipeptidyl nitroalkenes are tightly binding ...
Tanja Schirmeister +2 more
exaly +3 more sources
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CoMFA and HQSAR of acylhydrazide cruzain inhibitors
Bioorganic & Medicinal Chemistry Letters, 2002An approach combining CoMFA and HQSAR methods was used to describe QSAR models for a series of cruzain inhibitors having the acylhydrazide framework. A CoMFA study using two alignment orientations (I and II), three different probe atoms and changes of the lattice spacing (1 and 2 A) was performed.
Carlos R, Rodrigues +4 more
openaire +2 more sources
Pharmacophore Model of Cruzain Inhibitors
QSAR & Combinatorial Science, 2009AbstractChagas disease, caused by the protozoan Trypanosoma cruzi, is one of the most serious amongst the so‐called neglected diseases in Latin America, specially in Brazil. So far there has been no effective treatment for the chronic phase of this disease. Cruzain is a major cysteine protease of T.
Alberto Malvezzi +2 more
openaire +1 more source
Cruzain Inhibitors: State-of-Art of Novel Synthetic Strategies
Current Organic Chemistry, 2023Abstract: Concerned about a million people are infected worldwide, and other millions are living at risk zones of infection. Chagas disease causes 10 000 deaths annually, and the discovery of safe and effective drugs on a nanomolar scale has been headlined as a crucial goal by the worldwide research community and international health agencies ...
Pedro Alves Bezerra Morais +1 more
openaire +1 more source
Discovery of potent thiosemicarbazone inhibitors of rhodesain and cruzain
Bioorganic & Medicinal Chemistry Letters, 2005Herein we report the synthesis and evaluation of a series of thiosemicarbazones as potential inhibitors of cysteine proteases relevant to parasitic diseases. Derivatives of thiosemicarbazone 1 were discovered to be potent inhibitors of cruzain and rhodesain, crucial proteases in the life cycles of Trypanosoma cruzi and T.
Naoaki, Fujii +9 more
openaire +2 more sources