6533b7d6fe1ef96bd126641a

RESEARCH PRODUCT

Theoretical study of a hydration mechanism in an enaminone pro-drug prototype

Mario R. EstradaFrancisco Tomas VertCarlos A. PonceJuan C. GarroGraciela N. Zamarbide

subject

Quantum chemicalHydrolysisPrimary (chemistry)ChemistryComputational chemistryAb initio computationsAmine gas treatingPhysical and Theoretical ChemistryProdrugCondensed Matter PhysicsBiochemistryMechanism (sociology)

description

Enaminones may act as pro-drugs releasing via proton-catalyzed hydrolysis a primary amine, which may be an actual drug. A hydration mechanism of prototype enaminone (2-propenal-3-amine) has been subjected to quantum chemical studies. All involved compounds were investigated in a search for the most likely reactive form. Results revealed that the proposed reaction pathway is thermodynamically possible.

yearjournalcountryeditionlanguage
2003-12-01Journal of Molecular Structure: THEOCHEM
https://doi.org/10.1016/j.theochem.2003.08.086