New Advances in Chemical Research, May 2021. The transformation of simple hydrocarbons into more complex and valuable products via catalytic C–H bond functionalisation has revolutionised modern synthetic chemistry.Product Details of 7712-28-9, In a article, mentioned the application of 7712-28-9, Name is 3-(3-Hydroxyquinoxalin-2-yl)propanoic acid, molecular formula is C11H10N2O3
The binding of ten quinoxaline compounds (1?10) to a site adjacent to S2 (AS2) of cruzain (CRZ) was evaluated by a protocol that include a first analysis through docking experiments followed by a second analysis using the Molecular Mechanics-Poisson-Boltzmann Surface Area method (MM-PBSA). Through them we demonstrated that quinoxaline compounds bearing substituents of different sizes at positions 3 or 4 of the heterocyclic ring might interact with the AS2, particularly interesting site for drug design. These compounds showed docking scores (DeltaGdock) which were similar to those estimated for inhibitors that bind to the enzyme through non-covalent interactions. Nevertheless, the free binding energies (DeltaG) values estimated by MM-PBSA indicated that the derivatives 8?10, which bear bulky substituents at position 3 of the heterocycle ring, became detached from the binding site under a dynamic study. Surprisingly, the evaluation of the inhibitory activity of cruzipain (CZ) of some derivatives showed that they increase the enzymatic activity. These results lead us to conclude about the relevance of AS2 as a pocket for compounds binding site, but not necessarily for the design of anti-chagasic compounds.
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Reference：
Quinoxaline – Wikipedia,
Quinoxaline | C8H6N1748 | ChemSpider