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Molecular dynamics simulation of halogen bonding mimics experimental data for cathepsin L inhibition
(2015)
A MD simulation protocol was developed to
model halogen bonding in protein–ligand complexes by
inclusion of a charged extra point to represent the anisotropic
distribution of charge on the halogen atom. This
protocol ...
Dansylglycine, a fluorescent probe for specific determination of halogenating activity of myeloperoxidase and eosinophil peroxidase
(2017-09-01)
Myeloperoxidase (MPO) and eosinophil peroxidase (EPO) are enzymes present in neutrophil and eosinophil leukocytes, respectively. Here, we present the development of a sensitive and specific assay for determination of the ...
Structure-based evaluation of C5 derivatives in the catechol diether series targeting HIV-1 reverse transcriptase
(Wiley, 2014-05)
Using a computationally driven approach, a class of inhibitors with picomolar potency known as the catechol diethers were developed targeting the non-nucleoside-binding pocket of HIV-1 reverse transcriptase. Computational ...
In silico approaches to develop new phenyl-pyrimidines as glycogen synthase kinase 3 (GSK-3) inhibitors with halogen-bonding capabilities : 3D-QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies
(2023)
Glycogen synthase kinase 3 (GSK-3) is involved in different diseases, such as manic-depressive illness, Alzheimer’s disease and cancer. Studies have shown that insulin inhibits GSK-3 to keep glycogen synthase active. ...
Entendiendo los puentes de halógeno desde un punto de vista teórico
(Universidad de Chile, 2013)
Los puentes de halógeno son interacciones estables entre un átomo de halógeno y otro
átomo electronegativo cercano. Esta interacción se produce por la presencia del
denominado agujero σ; una región positiva originada ...
Chemoenzymatic synthesis of organoselenium(IV) compounds and their evaluation as cysteine protease inhibitors
(Sociedade Brasileira de Química, 2010-01-01)
A series of organoselenium dihalides (organoselenanes) was synthesized from organoselenides using a chemoenzymatic approach. The organoselenanes have variations in their stereochemistry and in the halogen atom bonded to ...
Inhibitors of the fungal cell wall. Synthesis of 4-aryl-4-N-arylamine-1- butenes and related compounds with inhibitory activities on β(1-3) glucan and chitin synthases
(Pergamon-Elsevier Science Ltd, 2000-04)
As part of our project devoted to the search for antifungal agents, which act via a selective mode of action, we synthesized a series of new 4- aryl- or 4-alkyl-N-arylamine-1-butenes and transformed some of them into 2- ...
Desenvolvimento de sonda fluorescente para a determinação específica da atividade halogenante das enzimas mieloperoxidase e peroxidase de eosinófilos
(Universidade Estadual Paulista (Unesp), 2017-02-23)
A enzima mieloperoxidase (MPO), proveniente dos neutrófilos e monócitos, é capaz de catalisar a oxidação de íons Cl- e Br- a partir da redução do peróxido de hidrogênio. Os oxidantes formados, ácido hipocloroso (HOCl) e ...
Design, facile synthesis, and evaluation of novel spiro- and pyrazolo [1,5-c]quinazolines as cholinesterase inhibitors: Molecular docking and MM/GBSA studies
(2018)
Given the wide spectrum of biological uses of pyrazolo[l,5-c]quinazoline and spiro-quinazoline derivatives as anticancer, anti-inflammatory analgesic agents, and their therapeutic applications in neurodegenerative disorders, ...