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Breu introducció a la digitalització de la informació química
(Institut d'Estudis Catalans, 2016)
La informació química, que tradicionalment s'havia gestionat a través de llibres, paradigmàticament, a través del Chemical Abstracts Service i dels diversos handbooks, ha migrat progressivament a la ...
Analysis of laccase‐like enzymes secreted by fungi isolatedfrom a cave in northern Spain
(Wiley, 2022-04)
Laccases belong to a family of multicopper enzymes able to oxidize a broad spectrum of organic compounds. Despite the well-known property of laccases to carry out bleaching and degradation of industrial ...
De-Novo Design of pre-miR-21 Maturation Inhibitors: Synthesis and Activity Assessment
(Wiley, 2023-07-14)
Targeting RNA with small molecules is a major challenge of current medicinal chemistry, and the identification and design of original scaffolds able to selectively interact with an RNA target remains ...
Simulaciones para aprender sobre el enlace, la geometría de las moléculas y la estructura de las sustancias
(Graó, 2016)
Las herramientas de modelización molecular son de uso común en investigación ypermiten explorar las estructuras de las entidades químicas y predecir las propiedades de las mismas. Del mismo modo, estos ...
Octanol-water partition coefficients of highly hydrophobic photodynamic therapy drugs: a computational study
(Asociación de Químicos e Ingenieros del Instituto Químico de Sarrià, 2013-10)
Photodynamic therapy is a novel treatment for solid tumors based on the selective induction of cell death by the generation of cytotoxic reactive oxygen species within neoplastic tissues. Oxygen ...
In silico discovery of substituted pyrido[2,3-d]pyrimidines and pentamidine-like compounds with biological activity in myotonic dystrophy models
(Public Library of Science (PLoS), 2017-06)
Myotonic dystrophy type 1 (DM1) is a rare multisystemic disorder associated with an expansion of CUG repeats in mutant DMPK (dystrophia myotonica protein kinase) transcripts; the main effect of these ...
Expanding the Diversity at the C-4 Position of Pyrido[2,3-d]pyrimidin-7(8H)-ones to Achieve Biological Activity against ZAP-70
(MDPI, 2021-12-15)
Pyrido[2,3-d]pyrimidin-7(8H)-ones have attracted widespread interest due to their similarity with nitrogenous bases found in DNA and RNA and their potential applicability as tyrosine kinase inhibitors. ...
Deconstructing Markush: Improving the R&D Efficiency Using Library Selection in Early Drug Discovery
(MDPI, 2022)
Most of the product patents claim a large number of compounds based on a Markush structure. However, the identification and optimization of new principal active ingredients is frequently driven by a ...
Structural implications of the DFD-in domain in computer-aided molecular design of MAP kinase interacting kinase 2 inhibitors
(Asociación de Químicos e Ingenieros del Instituto Químico de Sarrià, 2017-04)
Protein translation is a key process on cell development and proliferation that is often deregulated in cancer. MAP kinase interacting kinases 1 and 2 (Mnk1/2) play a pivotal role in regulating the ...
Autocatalytic photoinduced oxidative dehydrogenation of pyrido[2,3-d]pyrimidin-7(8H)-ones: synthesis of C5–C6 unsaturated systems with concomitant formation of a long-lived radical
(American Chemical Society, 2024-01-07)
5,6-Dihydropyrido[2,3-d]pyrimidin-7(8H)-ones are readily accessed by a variety of methods and are a good scaffold for the development of biologically active compounds. However, they are very reluctant ...