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Article(7)
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Computers in Biology and Medicine(1)
International Journal of Molecular Sciences(1)
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Journal of Molecular Modeling(1)
Journal of the Chilean Chemical Society(1)
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:googlescopusA computational study of steviol and its suggested anticancer activity. A DFT and docking study
ArticleAbstract: In the present, study we analyzed the electronic properties of Steviol, the Stevia rebaudiana metaboPalabras claves:Acceptor-donor, Antiapoptotic, BCL-2, DFT, STEVIOLAutores:Belhassan A., Gerli L., Lorena Maribel Meneses-Olmedo, Mendoza-Huizar L.H., Muñoz P., Salgado G., 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: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 of four Dermaseptin-related peptides of the gliding tree frog Agalychnis spurrelli
ArticleAbstract: In this research, we present a preliminary computational study of four Dermaseptin-related peptidesPalabras claves:Agalychnis spurrelli, Antimicrobial peptides, Dermaseptins, Molecular dockingAutores:Ailin Blasco-Zuñiga, Carolina Proaño-Bolaños, Felipe E. Gallegos, Fernanda Pilaquinga F．, Josefa Arias, Lorena Maribel Meneses-Olmedo, Lorena Meneses, Miryan Rivera, Sebastian CuestaFuentes:googlescopusSearching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches
ArticleAbstract: Primary hyperoxaluria type 1 (PHT1) treatment is mainly focused on inhibiting the enzyme glycolate oPalabras claves:Autores:Ernesto Contreras-Torres, José Luis Paz, Jose R. Mora, Marquez E.A., Nicolás Cabrera, Noel Perez, Patricio Javier Espinoza-Montero, Sebastian Cuesta, Yovani Marrero-PonceFuentes:googlescopusStudy of potential inhibition of the estrogen receptor α by cannabinoids using an in silico approach: Agonist vs antagonist mechanism
ArticleAbstract: Breast cancer is the main cancer type with more than 2.2 million cases in 2020, and is the principalPalabras claves:Cannabinoids, Drug Discovery, Estrogen receptor alpha, Molecular modelling, Structure-activity relationshipAutores:Cortés E., Flores-Sumoza M., José Luis Paz, Jose R. Mora, Marquez E.A., Rocha-Roa C., Sebastian CuestaFuentes:googlescopus