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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: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: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:googlescopusOn the reaction mechanism of the 3,4-dimethoxybenzaldehyde formation from 1-(3',4'-Dimethoxyphenyl)Propene
ArticleAbstract: Lignin peroxidase (LiP) is an important enzyme for degrading aromatic hydrocarbons not only in naturPalabras claves:1-(3'4'-dimethoxyphenyl) propene, 3,4-dimethoxybenzaldehyde, DFT, Force constant, Lignin peroxidase, Reaction force, reaction mechanismAutores:Alzate-Morales J., Felipe E. Gallegos, Josefa Arias, Lorena Maribel Meneses-Olmedo, Sebastian CuestaFuentes:scopusIn 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:scopusMolecular docking and molecular dynamics studies of sars-cov-2 inhibitors: Crocin, digitoxigenin, beta-eudesmol and favipiravir: Comparative study
ArticleAbstract: In this study, Crocin, Digitoxigenin, Beta-Eudesmol, and Favipiravir were docked in the active sitePalabras claves:Beta-Eudesmol, Crocin, Digitoxigenin, Favipiravir, SARS-COV-2Autores:Belhassan A., Bouachrine M., Carlos P.F., Jose R. Mora, Lakhlifi T., Lorena G.C., Mendoza-Huizar L.H., Morán G.S., Sebastian CuestaFuentes:googlescopusQSAR Studies, Molecular Docking, Molecular Dynamics, Synthesis, and Biological Evaluation of Novel Quinolinone-Based Thiosemicarbazones against Mycobacterium tuberculosis
ArticleAbstract: In this study, a series of novel quinolinone-based thiosemicarbazones were designed in silico and thPalabras claves:docking, molecular dynamics and cytotoxicity, Mycobacterium tuberculosis, QSAR, quinolinone, thiosemicarbazoneAutores:Abonia R., Bernal A., Coneo A., Insuasty A., Insuasty B., Insuasty D., José Luis Paz, Jose R. Mora, Marquez E.A., Puerto G., Quiroga J., Rubio V., Sebastian Cuesta, Valencia J., Vasquez L., Vidal O.Fuentes:googlescopus