Journal of the Mexican Chemical Society最新文献

{"title":"Effect of Time of Harvest on the Chemical Composition and Antioxidant Potential of Leaf Essential Oil of Syzygium guineense Growing in North Central Nigeria (Willd.) Dc. Var.","authors":"Ajao Lamidi Usman, Ridwan Olanrewaju Ismaeel, Alfanla Kamaldeen Musa","doi":"10.29356/jmcs.v68i2.2035","DOIUrl":"https://doi.org/10.29356/jmcs.v68i2.2035","url":null,"abstract":"Abstract. The use of synthetic antioxidants to ameliorate oxidative stress goes with side effects. Some plants are known to be sources of natural antioxidants and, hence, could be used as alternatives to synthetic antioxidants without side effects. Meanwhile, the presence of the phytochemicals that exhibit antioxidant activity in plants depends on environmental conditions that vary with the time of harvest of plant materials. This study, therefore, investigated the effect of time of harvest on the chemical composition and antioxidant potential of leaf essential oil of Syzygium guineense native to North central Nigeria. To accomplish these, pulverized (500 g) leaves of S. guineense harvested in the morning and afternoon were separately hydrodistilled and yielded 0.25 ± 0.002 % (w/w) and 0.27 ± 0.003 % (w/w) of essential oils. Characterization of the oils using GC-MS revealed the presence of twenty-two and twenty-three compounds in the oils from morning and afternoon harvests. The most abundant compound in the oils was β-bergamotene (30.1 % and 27.3 %). D-limonene (2.9 % and 5.6 %), β-ocimene (4.2 % and 10.2 %), α-santalene (7.4 % and 7.7 %), α-cedrene (8.6 % and 9.0 %), β-farnesene (9.1 % and 10.2 %) and calamenene (7.1 % and 5.2 %) were detected in significant quantities in the oils. DPPH radial scavenging assay was used to evaluate the antioxidant activity of the oils with butylated hydroxyl toluene (BHT) as standard. The oils exhibited antioxidant activity with IC50 of 41.92 μg/mL and 33.12 μg/mL for the oils from morning and afternoon harvests. Although the oils exhibited lower antioxidant activity than the standard (IC50 of 28.63 μg/mL), but the oils could be used to ameliorate oxidative stress after clinical trials.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140462962","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental and Numerical Comparison of Dispersion and Sorption of Cr(VI) on Maize Cane Biomass","authors":"M. J. Marín-Allende, E. Romero-Guzmán, C. E. Alvarado-Rodríguez, L. R. Reyes-Gutiérrez","doi":"10.29356/jmcs.v68i2.1859","DOIUrl":"https://doi.org/10.29356/jmcs.v68i2.1859","url":null,"abstract":"Abstract. Computational and theoretical modelling has become an important tool for the characterization, development, and validation of packed beds. Relevant breakthrough curves would provide much valuable information on designing a fixed bed adsorption process in field applications. In this study, the hydrodynamic properties involved in the Navier–Stokes flow equation, such as velocity, pressure, and permeability, in a packed bed were investigated. Experiments in natural porous media such as maize cane biomass for determining the sorption of Cr(VI) are compared with numerical simulations. The relevant ordinary partial equations were solved in COMSOL Multiphysics Software friendly and efficiently. The close agreement between the experimental and numerical results suggests that the theoretical model of advection-hydrodynamic dispersion can be used to model the transport of Cr(VI) in unsaturated porous media composed of maize cane biomass.\u0000Resumen. El modelado computacional y teórico se ha convertido en una herramienta importante para la caracterización, desarrollo y validación de lechos empacados. Las curvas de avance relevantes proporcionarían información muy valiosa sobre el diseño de un proceso de adsorción de lecho fijo en aplicaciones de campo. En este estudio, se investigaron las propiedades hidrodinámicas involucradas en la ecuación de flujo de Navier-Stokes, como la velocidad, la presión y la permeabilidad, en un lecho empacado. Los experimentos en medios porosos naturales como la biomasa de caña de maíz para determinar la sorción de Cr(VI) se comparan con simulaciones numéricas. Las ecuaciones parciales ordinarias relevantes se resolvieron en COMSOL Multiphysics Software de manera amigable y eficiente. La estrecha concordancia entre los resultados experimentales y numéricos sugiere que el modelo teórico de dispersión hidrodinámica por advección puede usarse para modelar el transporte de Cr(VI) en medios porosos no saturados compuesta por biomasa de caña de maíz.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140468738","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of Functionalized Flexible and Rigid Polyurethane for Oil Spill Treatment","authors":"H. Al-Lami, A. A. Al-Khalaf, Abbas F. Abbas","doi":"10.29356/jmcs.v68i2.2046","DOIUrl":"https://doi.org/10.29356/jmcs.v68i2.2046","url":null,"abstract":"Abstract. To improve the oleophilic and hydrophobic properties of two different types of polyurethane sponge (flexible, FPU, and rigid, RPU) for oil spill cleanup, acrylamido phenyl chalcone palamitamid, a recently synthesized monomer with long chains of linear alkyl groups, was in situ crosslinked with divinylbenzene. Grafted PU cubes were characterized by Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM). The water sorption of ungrafted FPU and RPU decreased from 18.05 and 15.66 to 7.31 and 7.06 for grafted FPU and RPU, respectively. The effect of oil type on the sorption capacity testing was explored and compared using crude oil, diesel fuel, and water-oil systems. It was found that the crude oil and diesel fuel sorption of grafted FPU and RPU cubes was increased compared with ungrafted FPU and RPU cubes, and the maximum values for adsorption were recorded using crude oil. These results can be explained by increasing the adherent forces between the adsorbent and the oil surface with increasing oil viscosity, and consequently, the oil adsorption increases. The high oil absorption capacity is mainly attributed to the high porosity of the sponges. The modified FPU and RPU cubes can be effectively used in oil and water spill cleanup.\u0000 ","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140465190","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Carbon Dioxide Capture Using Ionic Liquids Containing Amino Acid-Type Anions. Effect of the Cation, Anion on the Absorption Efficiency","authors":"Rafael Martinez-Palou, Gabriela Barbosa Guevara, Nohra Violeta Gallardo Rivas","doi":"10.29356/jmcs.v68i1.1827","DOIUrl":"https://doi.org/10.29356/jmcs.v68i1.1827","url":null,"abstract":"Abstract. In this work, the synthesis of twelve ionic liquids (ILs) with imidazolium cation and amino acid-derived anions and their evaluation as carbon dioxide (CO2) absorbents both, in pure form and aqueous solution (30 % of water) are reported and compared with monoetanolamine (MEA), which is a well-known commercial absorbent with wide application in the Petroleum Industry for capturing acid gases. The effect of both cation substituent features such as length and unsaturation of alkyl chains and amino acid structure at the anion on the CO2 absorption efficiency was studied. All the ILs displayed good CO2 absorption efficiency, being the ILs derived from 1-octyl-3-vinylimidazolium the most effective for this purpose, especially with lysinate anion ([OVI][L]); a capture rate of 1501 mg CO2/mol of IL was achieved when it was diluted in water (30 %).   Resumen. En este trabajo se reporta la síntesis de doce líquidos iónicos (LIs) con el catión imidazolio y los aniones derivados de aminoácidos y la evaluación de estos compuestos como absorbentes de dióxido de carbono (CO2), tanto empleando los absorbentes puros, como en solución acuosa (30 % de agua). Los resultados se comparan con los obtenidos con monoetanolamina (MEA), que es un conocido absorbente comercial con amplia aplicación en la Industria del Petróleo en la captura de gases ácidos. Se estudió el efecto de las características de ambos N-sustituyentes de los cationes, como la longitud y la presencia de insaturación en las cadenas de alquilo y la estructura de aminoácidos que conforman los aniones de los LIs estudiados, en la eficiencia de absorción de CO2. Todos los LIs mostraron una buena eficiencia de absorción de CO2, siendo los LIs derivados del 1-octil-3-vinilimidazolio los más efectivos para este fin, especialmente con el anión lisinato ([OVI][L]); se logró una tasa de captura de 1501 mg CO2/mol de LIs cuando el absorbente se diluyó en agua (30 %).","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139127478","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Microwave-Assisted Reactivity of a Fischer Alkynyl Carbene Complex with Benzylidene Anilines","authors":"José Francisco Delgado Reyes, A. Feliciano, Miguel A. Vázquez, Iván Velazco‐Cabral, Juan Luis Vazquez Vazquez, Luis J. Benítez‐Puebla, Salvador Mastachi, Selene Lagunas-Rivera, M. García-Revilla","doi":"10.29356/jmcs.v68i1.1863","DOIUrl":"https://doi.org/10.29356/jmcs.v68i1.1863","url":null,"abstract":"The reaction between the Fischer carbene complex (CO)5Cr=C(OEt)CºCPh and various benzylidene anilines RCH=NR1 was promoted by microwave irradiation, generating stable cross-conjugated metallahexatrienes in 45-70 % yield. Compared to conventional heating, the present conditions provided shorter reaction times with moderate yields. The geometrical configuration and the most stable conformation for each of the Fischer carbene complexes and their oxidation products were established by NMR and DFT analysis. The reaction mechanism was explored by DFT calculations of the potential energy surface, suggesting a 1,4-addition/ring closure/electrocyclic opening cascade process.   Resumen. Se reporta la reactividad entre el carbeno de Fischer (CO)5Cr=C(OEt)CºCPh y las bencilidén anilinas, RCH=NR1, empleando irradiación de microondas. Los resultados indican que el calentamiento por microondas generó metalohexatrienos cruzados estables en rendimientos de 45-70 %, mostrando además, que los nuevos complejos se obtienen en tiempos de reacción más cortos y rendimientos moderados en comparación con las condiciones de calentamiento convencional. La configuración geométrica y la conformación más estable para los complejos carbénicos de Fischer y de sus derivados oxidados fueron establecidos por medio de RMN y DFT. La exploración de la superficie de energía potencial por cálculos DFT mostró que el proceso consistió en una reacción en cascada incluyendo una secuencia de adición-1,4, cierre de anillo y apertura electrocíclica.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139125530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT and Molecular Docking Studies of Melatonin and Some Analogues Interaction with Xanthine Oxidase as a Possible Antiradical Mechanism","authors":"B. Manzanilla, M. Martínez-Alfaro, J. Robles","doi":"10.29356/jmcs.v68i1.2072","DOIUrl":"https://doi.org/10.29356/jmcs.v68i1.2072","url":null,"abstract":"Melatonin (Mel) and some of its active metabolites such as N1-acetyl-5-methoxykynuramine (AMK), N1-acetyl-N2-formyl-5-methoxykynuramine (AFMK), 6-hydroxymelatonin (6OHM), and the analogues Ir and It recently designed by Galano's group, have been studied within density functional theory (DFT). The purpose is to evaluate some plausible mechanisms of action of melatonin's metabolites and analogues with the free radicals (FR): OH ̇, NO ̇2, HOO ̇, and CH3O͘ . We calculated global chemical reactivity descriptors from conceptual DFT to evaluate their antiradical properties. We used water and pentyl ethanoate as solvents to simulate the physiological conditions, modeled via the continuum solvation model based on density (SMD). We assess the following plausible mechanisms: single electrons transfer (SET), hydrogen atom transfer (HAT) and xanthine oxidase (XO) inhibition. We performed our calculations at the M06-2X/6-31+G* level of theory. The results indicate that Mel, AMK, AFMK, 6OHM, It, and Ir are good antiradicals towards the FRs: NO ̇2 and CH3O , while It and Ir could be suitable XO inhibitors. Keywords: Antiradical properties; Density Functional Theory; melatonin; xanthine oxidase; molecular docking.   Resumen. La melatonina (Mel) y algunos de sus metabolitos activos como N1-acetil-5-metoxiquinuramina (AMK), N1-acetil-N2-formil-5-metoxiquinuramina (AFMK), 6-hidroximelatonina (6OHM) y los análogos Ir e It, diseñados recientemente por el grupo de Galano, han sido estudiados con la teoría de funcionales de la densidad (DFT). El propósito es evaluar algunos mecanismos de acción plausibles de los metabolitos y análogos de la melatonina con los radicales libres (FR):OH ̇, NO ̇2, HOO ̇ y CH3O ̇. Calculamos los descriptores de reactividad química global a partir de DFT conceptual para evaluar sus propiedades antirradicales. Usamos agua y etanoato de pentilo como solventes para simular las condiciones fisiológicas, modeladas a través del modelo continuo de solvatación basado en la densidad (SMD). Evaluamos los siguientes mecanismos plausibles: transferencia de electrones individuales (SET), transferencia de átomos de hidrógeno (HAT) e inhibición de la xantina oxidasa (XO). Realizamos nuestros cálculos al nivel de teoría M06-2X/6-31+G*. Los resultados indican que Mel, AMK, AFMK, 6OHM, It e Ir son buenos antirradicales frente a los FRs:  NO ̇2 y CH3O ̇, mientras que It e Ir podrían ser inhibidores adecuados de XO.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139125797","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Characterization, and Molecular Docking of Casiopeinas® with Dipeptides as Secondary Ligand; Potential Inhibitors of SARS-Cov-2 Transcendental Proteins","authors":"Luis Gabriel Talavera Contreras, L. F. Hernández-Ayala, Virginia Gómez-Vidales, María Lourdes Villar-Cuevas, Lena Ruiz Azuara","doi":"10.29356/jmcs.v68i1.1849","DOIUrl":"https://doi.org/10.29356/jmcs.v68i1.1849","url":null,"abstract":"In this work, the synthesis and characterization of fourteen Casiopeinas® are presented, whose general formulae is [Cu(N-N)(L-L)]NO3, where N-N are 2,2´-bipirydine and 1,10-phenanthroline and some of its methylated derivatives, L-L represent the dipeptides L-Tyrosil-Glycinate or Glycil-L-Tyrosinate. Spectroscopic characterization and DFT studies determine the square planar geometry for the coordination compounds, as well as the influence of the dipeptide on the molecular arrangement of ternary copper(II) compounds. In addition, a molecular docking study was carried out against transcendental proteins of the SARS-CoV-2 virus such as main protease (Mpro) and the RBD Spike-ACE2 complex. Docking studies indicate that all compounds can produce stable adducts with Mpro, obtaining ΔGU values (-9.57 to -6.62 Kcal/mol) similar and superior to those presented by the reference inhibitors [boceprevir (-8.44 Kcal/mol) and remdesivir (-6.62 kcal/mol)], while for the RBD Spike-ACE2 complex obtaining ΔGU values of five (-6.69 to -4.61 in C-terminal region) and three (-8.27 to -6.34 in central region) orders of magnitude higher than those presented by the controls (Boceprevir: ΔGU=-1.98 in C-terminal, ΔGU=-4.97 in central region, Remdesivir: ΔGU=Non interactions in C-terminal, ΔGU=-3.37 in central region). π-alkyl interactions, π -cation, π -stacking, as well as hydrogen bonds and salt bridge bonds occur between the proteins and Casiopeinas®. In Mpro, interactions occur in aminoacids that are part of the enzymes catalytic site. Casiopeinas® interact at the interface of the RDB Spike-ACE2 complex in both, C-terminal and central regions. The obtained results position Casiopeinas® as potential candidates protein inhibitors of the virus that causes COVID-19.   Resumen. En este trabajo, se presenta la síntesis y caracterización de 14 Casiopeinas®, cuya fórmula general es [Cu(N-N)(L-L)]NO3, donde N-N son 2,2´-bipiridina y derivados metilados o 1,10-fenantrolina y análogos con grupos metilo, L-L representan a los dipéptidos L-Tirosil-Glicinato o Glicil-L-Tirosinato. Mediante estudios espectroscópicos y de DFT determinan la geometría cuadrada de los compuestos sintetizados, así como la influencia del dipéptido en el arreglo molecular de los compuestos ternarios de cobre(II). Complementariamente, se realizó un estudio de docking molecular ante proteínas trascendentales del virus SARS-CoV-2 como lo son la proteasa principal (MPro o nsps-3) y el complejo RBD Spike-ACE2. Estudios de docking molecular con la MPro se obtuvieron valores de ΔGU (-9.57 a -6.629) kcal/mol, valores que son similares y superiores a los presentados por los inhibidores de referencia [boceprevir (-8.44 kcal/mol) y remdesivir (-6.62 kcal/mol)], mientras que para el complejo RBD Spike-ACE2 se obtuvieron valores de ΔGU de cinco (-6.69 to -4.61 en región C-terminal) y tres (-8.27 to -6.34 en región central) órdenes de magnitud superiores respectivamente a los presentados por los inhibidores de referencia (","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139125996","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A special Issue for an exemplary Professor: Joaquín Tamariz Mascarúa.","authors":"Gabriel Eduardo Cuevas González Bravo","doi":"10.29356/jmcs.v68i1.2191","DOIUrl":"https://doi.org/10.29356/jmcs.v68i1.2191","url":null,"abstract":"","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139456604","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabrication of a Reactive Functionalized Microfilm with Aromatic Amines Applied to the Growth of Langerhans Cells","authors":"Ignacio A. Rivero Espejel, M. Ávila-Cossío, Victor García-González","doi":"10.29356/jmcs.v68i1.2081","DOIUrl":"https://doi.org/10.29356/jmcs.v68i1.2081","url":null,"abstract":"This study reports the synthesis of ultrathin polymeric films through layer-by-layer deposition and covalent cross-linking of poly(2-vinyl-4,4'-dimethylazlactone) and branched poly (ethylene imine) (PEI) which were functionalized with aromatic amines that encompass anilines. To assess the effect of these aromatics molecules on the adhesion and proliferation of Langerhans β-cells, we prepared 35 bilayers of unfunctionalized and functionalized films with aromatic amines, which were characterized in terms of their physical, chemical, and biological properties by a battery of experimental techniques including 1H and 13C, NMR, mass spectrometry, attenuated total reflectance Fourier transform infrared spectroscopy, field emission scanning electron microscopy and cell adhesion and staining. The films were nanometric, transparent, resistant to manipulation, chemically reactive, and highly cytocompatible. We demonstrated that films functionalized with aromatic molecules support the attachment and growth of in vitro Langerhans β-cells. This study provides the basis for a general approach to designing and functionalizing ultrathin films that promote cell growth on surfaces of interest for investigation in cell biology studies and a broad range of other biomedical applications.   Resumen. En este estudio se describe la síntesis de películas poliméricas ultrafinas mediante la técnica de capa por capa y la reticulación covalente de poli(2-vinil-4,4'-dimetilazlactona) y poli etilenimina (PEI) ramificado y, se funcionalizaron con aminas aromáticas que engloba las anilinas. Para evaluar el efecto de estas moléculas aromáticas en la adhesión y proliferación de las células β de Langerhans, se prepararon películas de 35 bicapas y se funcionalizaron con aminas aromáticas; se caracterizaron en términos de sus propiedades físicas, químicas y biológicas mediante una serie de técnicas experimentales que incluyeron 1H y 13C, RMN, espectrometría de masas, espectroscopia de infrarrojo por transformada de Fourier, microscopía electrónica de barrido por emisión de campo y tinción celular. En general, las películas fueron nanométricas, transparentes, resistentes a la manipulación, químicamente reactivas y altamente citocompatibles. Se demostró, además, que las películas funcionalizadas con moléculas aromáticas favorecen la adhesión y el crecimiento de células β in vitro. Este estudio establece las bases de un enfoque general para diseñar y funcionalizar películas ultrafinas, que promuevan el crecimiento celular en superficies de interés, para la investigación en estudios de biología celular y una gama amplia de aplicaciones biomédicas potenciales.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139127163","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In Vitro and In Silico Studies of Bis-furyl-pyrrolo[3,4-b]pyridin-5-ones on Dengue Virus","authors":"Ivette Morales-Salazar, Carlos E Garduño-Albino, Flora P Montes-Enríquez, A. Gutiérrez-Carrillo, Yareli Rojas-Aguirre, Nancy Viridiana Estrada-Toledo, Jorge Sandoval-Basilio, S. Alcaraz-Estrada, E. Díaz-Cervantes, E. González-Zamora, A. Islas-Jácome","doi":"10.29356/jmcs.v68i1.2103","DOIUrl":"https://doi.org/10.29356/jmcs.v68i1.2103","url":null,"abstract":"A series of six bis-furyl-pyrrolo[3,4-b]pyridin-5-ones synthesized via an Ugi-Zhu reaction coupled to a cascade process [aza Diels-Alder cycloaddition/N-acylation/aromatization] were evaluated in vitro against Dengue virus serotype 4 infection, and the Dengue virus replicon system encoding a Renilla luciferase gen reporter. Also, in silico studies on the non-structural protein 3 (NS3), a flavivirus protease comprising an attractive target for development of therapeutic antivirals bound to non-structural protein 2B (NS3-NS2B) were performed. The in vitro results showed that compounds 1a and 1b reduced the expression of Renilla luciferase in 44.2 and 31.6%, respectively. Additionally, the same compounds decreased viral load, thus revealing their potential activity against Dengue virus serotype 4. From in silico simulations, it was developed a NS3-NS2B model, which was used as a target for the studied molecules. Computational results agree with experimental data, showing that 1a is the best ligand. Finally, a pharmacophoric model was computed for NS3-NS2B, which shows that the ligands need two hydrophobic and one hydrophilic fragment. Such results suggest that two out of the six synthesized bis-furyl-pyrrolo[3,4-b]pyridin-5-ones derivatives presents potential antiviral activity against Dengue virus in vitro.   Resumen. Una serie de seis bis-furil-pirrolo[3,4-b]piridin-5-onas sintetizadas vía una reacción Ugi-Zhu acoplada a un proceso en cascada [cicloadición aza Diels-Alder/N-acilación/aromatización] fueron evaluadas in vitro contra infección por el serotipo 4 del virus del dengue y el sistema de replicón del virus del Dengue que codifica un gen reportero de la luciferasa de la Renilla. Además, se realizaron estudios in silico sobre la proteína no estructural 3 (NS3), una proteasa de flavivirus que comprende un blanco atractivo para el desarrollo de antivirales terapéuticos unidos a la proteína no estructural 2B (NS3-NS2B). Los estudios in vitro revelaron que los compuestos 1a y 1b reducen la expresión de Renilla luciferasa en un 44.2 y 31.6%, respectivamente. Adicionalmente, estos compuestos redujeron la carga viral, revelando así su actividad potencial contra el virus del Dengue serotipo 4. Derivado de las simulaciones in silico, se obtuvo un modelo homólogo para NS3-NS2B, el cual fue considerado como blanco de las moléculas estudiadas. Los resultados computacionales correlacionan con los experimentales, mostrando que 1a es el mejor ligando. Finalmente, se generó un modelo farmacofórico para NS3-NS2B, el cual muestra que los ligandos necesitan dos fragmentos hidrofóbicos y uno hidrofílico. Estos resultados demuestran que dos de los seis compuestos que se estudiaron presentan actividad antiviral in vitro.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":null,"pages":null},"PeriodicalIF":1.5,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139125392","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}