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Computational molecular modelling of N-cinnamoyl and hydroxycinnamoyl amides as potential α-glucosidase inhibitors
ArticleAbstract: In the present work, a molecular modelling has been performed on a total of 17 cinnamic acids, derivPalabras claves:3D-QSAR, Computational Modelling, DFT, Multi-linear algebraic maps, α-Glucosidases inhibitionAutores:Jose R. Mora, Luis Calle, Marquez E.A.Fuentes:scopusEffect of the nucleophile’s nature on chloroacetanilide herbicides cleavage reaction mechanism. A dft study
ArticleAbstract: In this study, the degradation mechanism of chloroacetanilide herbicides in the presence of four difPalabras claves:Chloroacetanilide herbicides, DFT calculations, Electronic flux, Nucleophilic substitution, Reaction forceAutores:Fernando Javier Torres, José Luis Paz, Jose R. Mora, Luis Rincon, Marquez E.A., Sebastian CuestaFuentes:googlescopusA computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack
ArticleAbstract: In the present work, the fast amide bond cleavage of [3-((1R,5S,7s)-3-azabicyclo[3.3.1]nonane-7-carbPalabras claves:amide bond cleavage, Density functional calculations, intramolecular catalysis, reaction mechanism, unconstrained amidesAutores:Fernando Javier Torres, Jose R. Mora, Luis Rincon, Sebastian Cuesta, Vladimir RodríguezFuentes:googlescopusComparative study of the nucleophilic attack step in the proteases catalytic activity: A theoretical study
ArticleAbstract: The nucleophilic attack step of the hydrolysis reaction mechanism of the glycine-glycine peptide bonPalabras claves:enzymatic catalysis, mechanism, Metalloproteases, Proteolysis, Transition stateAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis Rincon, Sebastian CuestaFuentes:googlescopusIntramolecular general base catalysis in the hydrolysis of a phosphate diester. calculational guidance to a choice of mechanism
ArticleAbstract: Notwithstanding its half-life of 70 years at 25 C, the spontaneous hydrolysis of the anion of di-2-pPalabras claves:Autores:Amer A., Jose R. Mora, Kirby A.J., Medeiros M., Nome F., Oliveira P., Williams N.Fuentes:googlescopusMajor mechanistic differences between the reactions of hydroxylamine with phosphate di- and tri-esters
ArticleAbstract: Hydroxylamine reacts as an oxygen nucleophile, most likely via its ammonia oxide tautomer, towards bPalabras claves:Autores:Jose R. Mora, Kirby A.J., Medeiros M., Moreira R., Nome F., Wanderlind E.H.Fuentes:googlescopusMechanism of α-Amino Acids decomposition in the gas phase. Experimental and theoretical study of the elimination kinetics of N-Benzyl Glycine Ethyl Ester
ArticleAbstract: The gas-phase elimination kinetics of N-benzylglycine ethyl ester was examined in a static system, sPalabras claves:Autores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Oliveros J., Tosta M.Fuentes:googlescopusOptimization of a Gas Chromatography Methodology for Biodiesel Analysis
ArticleAbstract: Abstract: Biodiesel from four different renewable resources was produced. An optimization of the refPalabras claves:Biodiesel, chromatography, Fatty acid methyl esters, quantification, reference standards, TransesterificationAutores:David A. Egas, Francisco Quintanilla, Jose R. Mora, L. Ponce A. Erika, Valeria Ochoa-HerreraFuentes:scopusTheoretical analysis of C–F bond cleavage mediated by cob[I]alamin-based structures
ArticleAbstract: In the present work, C–F bond cleavage mediated by the super-reduced form of cobalamin (i.e., CoICblPalabras claves:Cob[I]alamin, DFT, Halocarbons, Reductive dehalogenationAutores:Cortés-Arriagada D., Fernando Javier Torres, Jose R. Mora, Luis Rincon, Mereau R., Toro-Labbe A.Fuentes:googlescopusTheoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the Co<sup>I</sup>-based compounds cobalamin and cobaloxime
ArticleAbstract: Theoretical calculations focusing on the cleavage of the C–X bond in methyl halides (CH3X; X = Cl, BPalabras claves:Cobalt complexes, DFT, Organohalides, Reductive dehalogenationAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Julio E. Terán, Luis RinconFuentes:scopus