Mostrando 10 resultados de: 22
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International Journal of Molecular Sciences(2)
Journal of Molecular Modeling(2)
Journal of Organic Chemistry(2)
Medicinal Chemistry Research(2)
Molecular Physics(2)
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Química orgánica(11)
Química física(9)
Química analítica(8)
Bioquímica(4)
Farmacología y terapéutica(4)
Comparative 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:googlescopusComputational 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:scopusA 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:googlescopusEffect 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:googlescopusMolecular modeling studies of bromopyrrole alkaloids as potential antimalarial compounds: a DFT approach
ArticleAbstract: The World Health Organization has reported about 214 million new cases of malaria with about 438,000Palabras claves:Antimalarial, Computational study, DFT, HOMO, Nitrogen compounds, QSARAutores:Flores M.C., Jose R. Mora, Marquez E.A.Fuentes:googlescopusMolecular simulation of the (GPx)-like antioxidant activity of ebselen derivatives through machine learning techniques
ArticleAbstract: The selenoenzyme glutathione peroxidase (GPx) like activity of stable organoselenium compounds has bPalabras claves:3D-QSAR, Computational Modelling, GPx-like activity, Machine learning, organselenium compoundsAutores:Jose R. Mora, Luis Calle, Yovani Marrero-PonceFuentes:googlescopusNew insight into the chloroacetanilide herbicide degradation mechanism through a nucleophilic attack of hydrogen sulfide
ArticleAbstract: The nucleophilic attack of hydrogen sulfide (HS−) on six different chloroacetanilide herbicides wasPalabras claves:Computational modeling, density functional theory, herbicides, reaction mechanism, Transition stateAutores:Cristian Cervantes, Jose R. Mora, Marquez E.A.Fuentes:scopusNew light on phosphate transfer from triesters
ReviewAbstract: The reactivity of triesters is discussed in the general context of phosphate transfer, as usually stPalabras claves:density functional theory, Hydrolysis, LFER, Phosphate transferAutores:Jose R. Mora, Kirby A.J., Nome F.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:scopusMajor 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:googlescopus