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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 Modeling of the Interaction of Silver Clusters with Carbohydrates
ArticleAbstract: Silver nanoparticles are recognized for their numerous physical, biological, and pharmaceutical applPalabras claves:Autores:Carrillo P., Felipe E. Gallegos, Fernanda Pilaquinga F．, Josefa Arias, Lorena Maribel Meneses-Olmedo, Lorena Meneses, Santos J.C., Sebastian CuestaFuentes:googlescopusComputational Modeling of the Interaction of Silver Nanoparticles with the Lipid Layer of the Skin
ArticleAbstract: Silver nanoparticles are recognized for numerous physical, biological, and pharmaceutical applicatioPalabras claves:Autores:Andrea Fabara, Fernanda Pilaquinga F．, Lorena Maribel Meneses-Olmedo, Sebastian CuestaFuentes:googlescopusComputational study of vicarious nucleophilic substitution reactions
ArticleAbstract: Vicarious nucleophilic substitution reactions are a versatile way of introducing substituents into aPalabras claves:DFT, Electrophilic, Nitroarene, Nucleophilic substitution, reaction mechanism, VicariousAutores:Alejandra Castellanos, Lorena Maribel Meneses-Olmedo, Lorena Meneses, Sebastian Cuesta, Shirley MorochoFuentes: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:googlescopusIn Silico Searching for Alternative Lead Compounds to Treat Type 2 Diabetes through a QSAR and Molecular Dynamics Study
ArticleAbstract: Free fatty acid receptor 1 (FFA1) stimulates insulin secretion in pancreatic β-cells. An advantage oPalabras claves:Agonits of FFA1, Free fatty acid receptor 1, Molecular docking, molecular dynamics, Type 2 DiabetesAutores:José Luis Paz, Jose R. Mora, Kaunas R., Luis Calle, Marquez E.A., Nicolás Cabrera, Sebastian CuestaFuentes:scopusElectroPredictor: An Application to Predict Mayr’s Electrophilicity E through Implementation of an Ensemble Model Based on Machine Learning Algorithms
ArticleAbstract: Electrophilicity (E) is one of the most important parameters to understand the reactivity of an orgaPalabras claves:Autores:José Luis Paz, Jose R. Mora, López R.A., Marquez E.A., Martín L. Moreno, Martín Moreno, Sebastian CuestaFuentes: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:googlescopusThe role of organic small molecules in pain management
ReviewAbstract: In this review, a timeline starting at the willow bark and ending in the latest discoveries of analgPalabras claves:Anti-inflammatory drugs, Cannabinoid, Cyclooxygenase, Multitarget drug, neuropathic pain, pain management, QSARAutores:Lorena Maribel Meneses-Olmedo, Lorena Meneses, Sebastian CuestaFuentes:googlescopusTheoretical study on the flash vacuum gas-phase pyrolysis reaction mechanism of 2-(2-benzylidenehydrazinyl)pyridine and analogous
ArticleAbstract: In the present study, the most favourable reaction mechanism in the flash vacuum pyrolysis of 2-[(2EPalabras claves:B3LYP-D3, Hammet σ p, Hydrazines, IBSI, pyrolysis, reaction mechanismAutores:José Luis Paz, Jose R. Mora, Loroño M.A., Marquez E.A., Sebastian CuestaFuentes:scopus