68008-53-7Relevant academic research and scientific papers
A Computer-Driven Scaffold-Hopping Approach Generating New PTP1B Inhibitors from the Pyrrolo[1,2-a]quinoxaline Core
García-Marín, Javier,Griera, Mercedes,Alajarín, Ramón,Rodríguez-Puyol, Manuel,Rodríguez-Puyol, Diego,Vaquero, Juan J.
, p. 2895 - 2906 (2021/07/21)
Protein tyrosine phosphatase 1B (PTP1B) is a very promising target for the treatment of metabolic disorders such as type II diabetes mellitus. Although it was validated as a promising target for this disease more than 30 years ago, as yet there is no drug in advanced clinical trials, and its biochemical mechanism and functions are still being studied. In the present study, based on our experience generating PTP1B inhibitors, we have developed and implemented a scaffold-hopping approach to vary the pyrrole ring of the pyrrolo[1,2-a]quinoxaline core, supported by extensive computational techniques aimed to explain the molecular interaction with PTP1B. Using a combination of docking, molecular dynamics and end-point free-energy calculations, we have rationally designed a hypothesis for new PTP1B inhibitors, supporting their recognition mechanism at a molecular level. After the design phase, we were able to easily synthesize proposed candidates and their evaluation against PTP1B was found to be in good concordance with our predictions. Moreover, the best candidates exhibited glucose uptake increments in cellulo model, thus confirming their utility for PTP1B inhibition and validating this approach for inhibitors design and molecules thus obtained.
Method for treating fungal infection in mammals with imidazo [1,2-a]quinoxalines
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, (2008/06/13)
A method for treating a fungal infection in mammals which comprises administering to said mammals having a fungal infection a therapeutically effective amount of a 4-(substituted phenyl)imidazo[1,2-a]quinoxaline.
1-(2-Phenylureylene)imidazoles
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, (2008/06/13)
A 1-(2-acylaminophenyl)imidazole of formula: STR1 wherein R2 is hydrogen or a radical bonded to the nitrogen by a carbon to nitrogen linkage and selected from the group consisting of aliphatic, cycloaliphatic, phenyl, substituted phenyl, fused bicyclic aryl, and monocyclic aryl substituted aliphatic groups.
1-(2-Acylaminophenyl)imidazoles
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, (2008/06/13)
A 1-(2-acylaminophenyl)imidazole of formula: STR1 wherein R5 is hydrogen or an aliphatic, cycloaliphatic, phenyl, substituted phenyl, fused bicyclic aryl or monocyclic aryl substituted aliphatic group bonded to the carbonyl carbon through a carbon-to-carbon linkage. The compounds are useful as intermediates in the preparation of 4-substituted imidazo[1,2-a]quinoxalines.
