Journal of the Mexican Chemical Society最新文献

{"title":"Optimizing Conditions for Ultrasound-Assisted Extraction of the Betulinic Acid, Oleanolic Acid, and Ursolic Acid from the Jujube using Response Surface Methodology (RSM)","authors":"Zh. Khoshsima, A. A. Sharif, A. Akrami","doi":"10.29356/jmcs.v67i1.1862","DOIUrl":"https://doi.org/10.29356/jmcs.v67i1.1862","url":null,"abstract":"Pentacyclic triterpenic acids have potential effects in treating human diseases. Thus, it seems necessary to have an effective method to extract and separate triterpenic acids from plants and fruits such as jujube. To this end, this study optimized ultrasound-assisted extraction of Betulinic acid (BA), Oleanolic acid (OA), and Ursolic acid (UA) from Iranian jujube using response surface methodology (RSM) and quantified by high-performance liquid chromatography (HPLC). Box-Behnken Design (BBD) was used to model the response surface. The selected independent variables were ultrasonic bath temperature (T), sonication time (θ), and liquid to solid ratio (α). The P-value and R-squared (R2) for all extraction efficiencies indicated a good correlation between the experimental results and those predicted by the quadratic model. The analysis of variance (ANOVA) results showed the significant impact of linear coefficients (T, θ, α), quadratic coefficients (T2, θ2, α2), and interaction coefficients (Tθ, Tα, θα) of the model on the extraction of three triterpenic acids. The predicted optimal temperature, sonication time, and liquid to solid ratio were 40.34 °C, 34.63 min, and 14.85 mL/g. The maximum yields for BA, OA, and UA were 304.14, 170.61, and 195.23 µg/g, respectively. Extraction was carried out by the calculated rounded up optimal values of T=40 °C, θ=35 min, and α=15 mL/g. The extraction efficiencies for BA, OA, and UA were 303.83±0.85, 169.52±0.86, and 195.84±0.75 µg/g, respectively. These results were comparable to those calculated under model-optimized conditions, indicating the accuracy of our model.\u0000 \u0000Resumen. Los ácidos triterpénicos pentacíclicos tienen potencialmente efectos en el tratamiento de enfermedades humanas. Por ello es necesario disponer de un método eficaz para extraer y separar los ácidos triterpénicos de plantas y frutos como el jujube (Ziziphus jujuba). Con este fin, en este estudio se optimizó la extracción asistida por ultrasonido de los ácidos betulínico (BA), oleanólico (OA) y ursólico (UA) del jujube iraní utilizando la metodología de superficie de respuesta (RSM) y cuantificada por cromatografía líquida de alta resolución (HPLC). Se utilizó el diseño Box-Behnken Design (BBD) para modelar la superficie de respuesta. Las variables independientes seleccionadas fueron la temperatura del baño ultrasónico (T), el tiempo de sonicación (θ) y la proporción de líquido a sólido (α). El valor P y R-cuadrática (R2) para todas las eficiencias de extracción indicaron una buena correlación entre los resultados experimentales y los predichos por el modelo cuadrático. Los resultados del análisis de varianza (ANOVA) mostraron el impacto significativo de los coeficientes lineales (T, θ, α), los coeficientes cuadráticos (T2, θ2, α2) y los coeficientes de interacción (Tθ, Tα, θα) del modelo en la extracción de los tres ácidos triterpénicos. La temperatura óptima predicha, el tiempo de sonicación y la proporción de líquido a sólido fueron 40.34","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"55 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76114263","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":"Improved Knoevenagel Condensation Protocol for the Synthesis of Cyanoacrylates and their Anticancer Activity","authors":"Hari Babu Bolikolla, Santha Kumari Merugu","doi":"10.29356/jmcs.v67i1.1835","DOIUrl":"https://doi.org/10.29356/jmcs.v67i1.1835","url":null,"abstract":"DIPEAc (diisopropylethylammonium acetate) has been used as a catalyst in the Knoevenagel condensation of aldehydes and ethyl cyanoacetate to produce cyanoacrylate with high yields. The reaction's key characteristics are a shorter reaction time, a large substrate scope, the viability of different functional groups, ease of work-up, and high yields, which provide environmental benefits. Furthermore, the anticancer activity of the synthesized series of cyanoacrylate derivatives was tested against A549, HT-29, and HepG2 cell lines.\u0000 \u0000Resumen. El aetato de diisopropiletilamonio (DIPEAc) se empleó como catalizador en la reacción de condensación de Knoevenagel emplenado aldehídos y cianoacetato de etilo para producir cianoacrilatos en reindimientos elevados. Algunas características de esta aplicación es el que requiere tiempos cortos de reacción, se puede practicar en una amplia gama de sustratos, tolera varios grupos funcionales, el trabajo de la reacción es sencillo y tiene elvados rendimientos, lo que es compatible con el medio ambiente. Los productos obtenidos fueron probados con las líneas celulares A549, HT-29 y HepG2.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"27 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89287825","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":"Comparison of the chemical composition and biological activities of essential oils from two Satureja species: Molecular docking studies","authors":"Behrouz Ezatpour, N. Dorosti, E. Rezaee, F. Ghaziani","doi":"10.29356/jmcs.v67i1.1816","DOIUrl":"https://doi.org/10.29356/jmcs.v67i1.1816","url":null,"abstract":"The Satureja species (family Lamiaceae) are economically important plants; they have been used as medicinal plants, flavoring in food, and cosmetic material for centuries. The volatile oils of two Satureja species, S. khuzistanica and S. rechingeri, were obtained by hydrodistillation method with Clevenger-type apparatus. The chemical composition of oils was analyzed by gas chromatography coupled with mass spectrometry (GC-MS). The major constituent of S. khuzistanica oil was Carvacrol (68.7%) and those of S. rechingeri oil were Thymol (51.28%) and Carvacrol (22.08%). Anticholinesterase and anticancer activities were screened by Ellman’s method and MTT assay, respectively. Besides, the role of non-covalent interactions in cholinesterase enzyme (ChE) inhibition by the main ingredient, Carvacrol, was studied through docking calculations. The inhibitory activity of S. khuzistanica oil was higher than those of S. rechingeri oil with IC50: 377.14±2.36 and 251.37±1.88 µg/ml against acetylcholinesterase enzyme (AChE) and butyrylcholinesterase enzyme (BChE). S. rechingeri essential oil was found to possess relatively moderate cytotoxic activity with IC50 values of 488.96±3.19 µg/ml and 767.22±3.19 µg/ml on A2780 and PC-3 cells, respectively. The role of hydrogen bonding and π…π stacking interactions in enzyme inhibition by a common ingredient, Carvacrol, was characterized.\u0000 \u0000Resumen. Las especies Satureja (familia Lamiaceae) son plantas económicamente relevantes; durante siglos se han utilizado como plantas medicinales, saborizantes en alimentos y material cosmético. Se obtuvieron los aceites volátiles de dos especies de Satureja, S. khuzistanica y S. rechingeri, empleando el método de hidrodestilación con un aparato tipo Clevenger. La composición química de los aceites se analizó mediante cromatografía de gases acoplada a espectrometría de masas (GC-MS). El componente principal del aceite de S. khuzistanica fue el carvacrol (68,7 %) y los del aceite de S. rechingeri fueron el timol (51,28 %) y el carvacrol (22,08 %). Se evaluó la actividad anticolinesterasa y anticancerígena emplenado el método de Ellman y el ensayo MTT, respectivamente. Además, se estudió el papel de las interacciones no covalentes en la inhibición de la enzima colinesterasa (ChE) por parte del ingrediente principal, Carvacrol, mediante cálculos de acoplamiento. La actividad inhibidora del aceite de S. khuzistanica fue superior a la del aceite de S. rechingeri con IC50: 377,14±2,36 y 251,37±1,88 µg/ml frente a la enzima acetilcolinesterasa (AChE) y la enzima butirilcolinesterasa (BChE). Se encontró que el aceite esencial de S. rechingeri posee una actividad citotóxica relativamente moderada con valores IC50 de 488,96±3,19 µg/ml y 767,22±3,19 µg/ml en células A2780 y PC-3, respectivamente. Se caracterizó el papel de los enlaces de hidrógeno y las interacciones de apilamiento π…π en la inhibición enzimática por el Carvacrol.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"234 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86695552","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":"Alkanes and Chemical Markers Identified in the Essential Oil from Pericarp of Nanfengmiju (Citrus kinokuni Hort. ex Tanaka)","authors":"Jian Wang","doi":"10.29356/jmcs.v67i1.1819","DOIUrl":"https://doi.org/10.29356/jmcs.v67i1.1819","url":null,"abstract":"Based on the previously researches, this manuscript comprehensively analysed the chemicals in essential oil (EO) from pericarp of Nanfengmiju, a variety of Citrus kinokuni Hort. ex Tanaka. The isolated crystals from the EO were mainly composed of a series of alkanes. In total, 33 alkanes were identified, in which 14 ones were firstly reported in the peels EOs from Citrus L., to the best of my knowledge. Previously, alkanes were neglected and never thought as the chemical markers of peels EOs from Citrus. In fact, some of them can be chosen as the markers such as tricosane and pentacasane. Eight compounds including limonene, γ-terpinene, α-terpineol, α-farnesene, linalool, thymol, α-sinensal, and methyl-N-methyl anthranilate had already been identified as the markers of peels EOs from Citrus reticulata Blanco. α-Sinensal and methyl-N-methyl anthranilate were undetected in this study. At the same time, another 2 compounds β-terpineol and δ-cadinene were first selected, and 2 compounds such as spathulenol and isospathulenol were identified previously as the markers of peel EO from Nanfengmiju. In total, twelve markers were identified for peels EO from Nanfengmiju.\u0000 \u0000Resumen. Con base en investigaciones previas, en este trabajo se analizan exhaustivamente los productos químicos presentes en el aceite esencial (EO) del pericarpio de Nanfengmiju, una variedad de Citrus kinokuni Hort. ex Tanaka. Los cristales aislados del EO estaban compuestos principalmente por una serie de alcanos. En total, se identificaron 33, entre los cuales, de acuerdo con lo que sabemos, 14 se informaron por primera vez en los aceites esenciales de cáscaras de Citrus L. En este trabajo se proponen algunos alcanos como marcadores químicos de los aceites esenciales de las cáscaras de cítricos, como el tricosano y el pentacasano. Ocho compuestos, incluidos limoneno, γ-terpineno, α-terpineol, α-farneseno, linalol, timol, α-sinensal y antranilato de metil-N-metilo, ya se han identificado como marcadores de AE de cáscaras de Citrus reticulata Blanco. En este estudio no se detectaron ni el α-sinensal ni el antranilato de metil-N-metilo. Al mismo tiempo, se seleccionaron otros 2 nuevos marcadores: β-terpineol y δ-cadineno, y compuestos como el espatulenol y el isospatulenol se identificaron previamente como marcadores del EO de la cáscara de Nanfengmiju. En total, se identificaron doce marcadores para EO de Nanfengmiju.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"67 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83477563","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":"Kinetic Study of Ru(III) Promoted Oxidation of L-Tryptophan in an Anionic Surfactant Medium by Hexacyanoferrate(III)","authors":"A. Srivastava, Manjusha, N. Srivastava, R. Naik","doi":"10.29356/jmcs.v67i1.1829","DOIUrl":"https://doi.org/10.29356/jmcs.v67i1.1829","url":null,"abstract":"The kinetic investigation of Ru(III) promoted oxidation of L-tryptophan (Trp) by [Fe(CN)6]3- has been performed in anionic sodium dodecyl sulfate (SDS) micellar medium by recording the decrease in absorbance at 420 nm, corresponding to [Fe(CN)6]3- using UV-visible spectrophotometer. Pseudo-first-order condition has been used to examine the progress of reaction as a function of [Fe(CN)63−], ionic strength, [OH-], [SDS], [Ru3+], [Trp], and temperature by changing one variable at a time. The results exhibit that [OH-], [SDS], and [Trp] are the decisive parameter showing an appreciable effect on reaction rate. The reaction exhibits first-order kinetics in the studies concentration range of Ru(III), [Fe(CN)6]3− and at lower [Trp] and [OH-]. The incremental trend observed in the reaction rate with electrolyte concentration shows a positive salt effect. The reaction rate is almost ten times faster in SDS micellar medium compared to the aqueous medium. [Fe(CN)6]3- does not show any appreciable effect on the critical micellar concentration (CMC) of SDS as the polar head of SDS and [Fe(CN)6]3- both are negatively charged. The K+ obtained from K3[Fe(CN)6] and KNO3 decreases the repulsion between the negatively charged heads of the surfactant molecules thereby decreasing the CMC of SDS. The activation parameters also support the outer-sphere electron transfer mechanism as proposed by us.\u0000 \u0000Resumen. El estudio cinético de la oxidación de L-tryptofano (Trp) con [Fe(CN)6]3- asistida por Ru(III), se llevó a cabo en un medio micelar de dodecilsulfato de sodio aniónico (SDS) y se monitoreó utilizando espectrometría de UV-visible midiendo la disminución de la absorbancia a 420 nm, correspondiente al [Fe(CN)6]3-. Para examinar el avance de la reaccción se utilizaron condiciones de pseudo-primer orden en función de [Fe(CN)63−], fuerza iónica, [OH-], [SDS], [Ru3+], [Trp], y temperatura, variando siempre una sola una variable. Los resultados indican, que los parametros decisivos que tuvieron un efecto apreciable sobre la velocidad de la reacción son [OH-], [SDS], y [Trp]. La reacción sigue una cinética de primer orden en el rango de concentraciones de estudio de Ru(III), [Fe(CN)6]3− y a bajas concentraciones de [Trp] y [OH-]. La tendencia de incremento de velocidad de la reacción con aumento de la concentración del electrolito muestra un efecto salino positivo. La velocidad de la reacción en el medio micelar de SDS es casi diez veces mayor que en solución acuosa. [Fe(CN)6]3- no muestra ningún efecto appreciable en la concentración crítica micelar (CMC) de SDS debido a que el grupo polar del SDS (SO3-, cabeza) y el [Fe(CN)6]3- tienen ambos carga negativa. Los cationes K+ provenientes del K3[Fe(CN)6] y KNO3 disminuyen la repulsión entre las cabezas con cargas negativas del surfactante, bajando así la CMC del SDS. Los parámetros de activación apoyan también el mecanismo de transferencia de electrones de la esfera exterior propuesto.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"11 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76416911","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":"Were biogenic volatile organic compounds mainly responsible for ozone pollution during the COVID-19 lockdown In Mexico City?","authors":"E. Beristain-Montiel, A. Gavilán-García, Sandra Carime Maldonado-Cabrera","doi":"10.29356/jmcs.v67i1.1840","DOIUrl":"https://doi.org/10.29356/jmcs.v67i1.1840","url":null,"abstract":"During the COVID-19 lockdown in Mexico City (March 23 to May 20, 2020), criteria air pollutants decreased their concentration from -19 % (PM10) to -54 % (NO), except for ozone which increased its concentration by +6 % in comparison with the same period of 2019. After the lockdown, the concentration of criteria air pollutants returned to levels before COVID-19, while ozone remained unchanged. As meteorological variables did not modify their trends from 2017 to 2021, all differences in concentration during the lockdown were linked to changes in human activities. The spatial trends during the COVID-19 lockdown were similar to previous years, where the north and center of Mexico City were the most polluted sites, except for ozone which had the highest concentrations in the south and west of the city. During the lockdown, O3 concentration was related to high wind speeds in the direction of green areas, which was attributed to O3 formation from the reaction between biogenic and domestic volatile organic compounds with local NOx emissions. Besides, we did not find evidence that criteria air pollutants were related to COVID-19 spreading. Significant correlations were found only between the number of infections and nitrogen oxides, which may reflect that infected people mobility transmitted the virus in both external and internal spaces. We encourage authorities to pay more attention to other sources besides vehicular for regulation as we demonstrated that although human activities were restricted, pollution could remain at high levels in focused sources.\u0000 \u0000Resumen. Durante el confinamiento por COVID-19 en la Ciudad de México (23 de marzo al 20 de mayo de 2020), los contaminantes atmosféricos criterio disminuyeron su concentración de -19 % (PM10) a -54 % (NO), excepto el ozono que aumentó su concentración +6 %. en comparación con el mismo período de 2019. Después del confinamiento, la concentración de contaminantes atmosféricos criterio volvió a los niveles anteriores al COVID-19, mientras que el ozono se mantuvo sin cambios. Como las variables meteorológicas no modificaron sus tendencias de 2017 a 2021, todas las diferencias de concentración durante el confinamiento estuvieron vinculadas a cambios en las actividades humanas. El análisis espacial mostró tendencias similares a años previos donde el norte y centro de la Ciudad de México fueron los sitios más contaminados excepto ozono, el cual tuvo las concentraciones más elevadas en el sur y oeste de la ciudad. Durante el confinamiento, la concentración de O3 estuvo relacionada con las altas velocidades del viento en dirección a las áreas verdes, lo que se atribuyó a la formación de O3 a partir de la reacción entre los compuestos orgánicos volátiles biogénicos y domésticos y las emisiones locales de NOx. Además, no se encontró evidencia de que los contaminantes atmosféricos criterio estuvieran relacionados con la propagación de COVID-19, ya que solo se encontraron correlaciones significativas entre el núme","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"175 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89266058","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":"Detection of the p53 Gene Mutation Using an Ultra-sensitive and Highly Selective Electrochemical DNA Biosensor","authors":"Luis Fernando Garcia-Melo, Norma Andrea Chagoya Pio, M. Morales-Rodríguez, E. Madrigal-Bujaidar, E. Madrigal-Santillán, I. Álvarez-González, R. N. Pineda Cruces, N. Batina","doi":"10.29356/jmcs.v67i1.1880","DOIUrl":"https://doi.org/10.29356/jmcs.v67i1.1880","url":null,"abstract":"Abstract. The p53 gene— “the guardian of the genome”—is responsible for maintaining the integrity of the genome, along with cell cycle regulation, apoptosis, and cell differentiation. New analytical devices are needed to recognize the main alterations this gene could suffer, since it is one of the most frequent in human cancer. For this reason, we developed an electrochemical DNA biosensor with high sensitivity and specificity to monitor the 175p2 mutation of the p53 gene. We modified a screen-printed gold electrode (SPGE) by immobilizing a thiolated DNA probe sequence with 11-mercaptoundecanoic acid to detect its complementary sequence through the hybridization reaction. Doxorubicin (Dox) was used to increase the sensitivity of the biosensor, and the entire process was evaluated using the Cyclic Voltammetry (CV) technique. The measurement range of the developed device is from 1 fM to 100 nM of the p53 gene mutation with a limit of detection (LOD) of 2.2 fM. In the presence of Dox, the LOD increased up to 175 aM, becoming one of the highest efficiency devices in the field. The electrochemical DNA biosensor selectively detects the p53 suppressor gene mutation; it distinguishes between different non-complementary and complementary sequences. Our results indicate a high potential of our sensor for the p53 gene 175p2 mutation detection, which is convenient in the early diagnosis of diseases related to this gene.\u0000 \u0000Resumen. El gen p53—“guardián del genoma”—es responsable de mantener la integridad del genoma, así como de la regulación del ciclo celular, la apoptosis, y la diferenciación celular. Es necesario desarrollar nuevos dispositivos analíticos para reconocer las principales alteraciones que este gen podría sufrir, ya que es uno de los más frecuentes en el cáncer humano. En este sentido, se desarrolló un sensor electroquímico de ADN de alta sensibilidad y especificidad para identificar la mutación 175p2 del gen p53. Para ello, se formó una monocapa sobre un electrodo de oro que contenía secuencias sonda de ADN tiolado junto con ácido 11-mercaptoundecanoico, las cuales se emplearon para detectar la mutación del gen a través de la reacción de hibridación. Finalmente, se utilizó doxorrubicina (Dox) para aumentar la sensibilidad del biosensor; el proceso se evaluó mediante la técnica de Voltamperometría Cíclica (VC). El rango de medición del dispositivo desarrollado es de 1 fM a 100 nM de la mutación del gen p53 con un límite de detección (LOD) de 2.2 fM. En presencia de Dox, el LOD aumentó hasta 175 aM, convirtiéndose en uno de los dispositivos de mayor eficiencia en el campo. El biosensor electroquímico de ADN detecta selectivamente la mutación del gen supresor p53 y es capaz de distinguir entre diferentes secuencias complementarias y no complementarias. Nuestros resultados indican un alto potencial del biosensor para la detección de la mutación 175p2 del gen p53, lo cual es conveniente en el diagnóstico oportuno de enfermedades relacionadas con es","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"9 3 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85083961","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":"Phytochemical profile, antioxidant properties and protein contents of Astragalus tenuifoliosus seeds","authors":"Maher Mahmoudi, Fayçal Boughalleb, M. Mabrouk, R. Abdellaoui","doi":"10.29356/jmcs.v67i1.1854","DOIUrl":"https://doi.org/10.29356/jmcs.v67i1.1854","url":null,"abstract":"Fabaceae seeds are reported to be used for varying medicinal and pharmaceutical purposes. However, knowledge of the nutritive value of Astragalus tenuifoliosus seeds is largely based on very limited data and remains unexplored, we report here the protein content, phenolics as well as the antioxidant potential of plant seeds to give adequate information on its suitability as a new source of natural bioactive compounds. The protein content was determined using the Kjeldahl and Bradford assays. The phytochemical contents were evaluated, and the extracts were further subjected to high-performance liquid chromatography-electrospray ionization – mass spectrometry (HPLC-ESI-MS) analysis. The antioxidant potential was evaluated using the total antioxidant capacity and the free DPPH radical scavenging activity. The results obtained from the protein analysis showed that the total content was 59.43 % of the dry matter basis. The globulins constituted the dominant fraction and followed by albumins, glutelins, and prolamins. The phytochemical investigation showed considerable amounts of polyphenol, flavonoid and condensed tannin amounts. The LC-ESI/MS analysis revealed the presence of 18 phenolics including 8 phenolic acids and 10 flavonoids mostly predominated by quinic acid (255.4 µg g-1 DW), p-coumaric acid (65.39 µg g-1 DW), quercetin (97.21 µg g-1 DW), and cirsiliol (29 µg g-1 DW). The seeds possessed strong antioxidant potential evidenced by their DPPH radical scavenging activities and total antioxidant capacity. The obtained findings contribute to the limited bibliographic information concerning A. tenuifoliosus seeds and represent a starting point to evaluate its potential as a valuable source of proteins, natural antioxidants, and safe bioactive compounds.\u0000 \u0000Resumen. Las semillas de las Fabaceae se utilizan para diversos fines medicinales y farmacéuticos. Sin embargo, el conocimiento del valor nutritivo de las semillas de Astragalus tenuifoliosus se basa en gran medida en datos muy limitados y sigue sin explorarse. Aquí se reporta el contenido de proteínas, fenoles y el potencial antioxidante de las semillas de plantas para brindar información adecuada sobre su idoneidad como nueva fuente de compuestos bioactivos naturales. El contenido de proteína se determinó utilizando los ensayos de Kjeldahl y Bradford. Se evaluaron los contenidos fitoquímicos y los extractos se sometieron a análisis de cromatografía líquida de alto rendimiento, ionización por electropulverización y espectrometría de masas (HPLC-ESI-MS). El potencial antioxidante se evaluó utilizando la capacidad antioxidante total y la actividad de captación de radicales libres DPPH. Los resultados obtenidos del análisis de proteína mostraron que el contenido total fue de 59.43% con base en el peso seco. Las globulinas constituyeron la fracción dominante, seguidas por las albúminas, las glutelinas y las prolaminas. La investigación fitoquímica mostró cantidades considerables de polifenoles, flav","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"51 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85394041","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":"Efficiency of Cattail to Remove a Mixture of Pharmaceuticals in a Constructed Wetland","authors":"Ana Laura Zapata-Morales, Sarai Vega-Rodríguez, M. C. Alfaro de la Torre, A. Hernández-Morales, S. Leyva-Ramos, R. Soria-Guerra","doi":"10.29356/jmcs.v67i1.1848","DOIUrl":"https://doi.org/10.29356/jmcs.v67i1.1848","url":null,"abstract":"Reducing the risk of the aquatic ecosystem’s contamination with organic substances such as pharmaceuticals is of great importance due to the toxicological effect of these substances on aquatic organisms. Therefore, the removal of pharmaceuticals and/or their metabolites frequently reported in industrial or municipal wastewaters require efficient processes that complement the conventional treatment systems; the constructed wetlands are an option. In this work, the removal efficiency of mixed diclofenac and naproxen was evaluated using a subsurface flow constructed wetland planted with cattail (Typha latifolia), operated during 100 days at a hydraulic residence time (HRT) of 3 days. Under these conditions, the diclofenac and naproxen removal efficiencies were 82.0% and 74.5%, respectively. The interaction between diclofenac and naproxen with cellulose, which is the major cell wall compound of higher plants, was computationally modeled at the PM6 semi-empirical level of theory and it was found that diclofenac and naproxen interact with cellulose via hydrogen bonds.\u0000 \u0000Resumen. Reducir el riesgo de contaminación de los ecosistemas acuáticos con sustancias orgánicas como los fármacos es de gran importancia debido al efecto toxicológico de estas sustancias para los organismos acuáticos. Por ello, la remoción de los fármacos y/o sus metabolitos frecuentemente reportados en aguas residuales industriales o municipales requiere de procesos eficientes que complementen los sistemas convencionales de tratamiento; los humedales construidos son una opción. En este trabajo, se evaluó la eficiencia de remoción de diclofenaco y de naproxeno en mezcla utilizando un humedal construido de flujo subsuperficial con plantas de tule (Typha latifolia), operado durante 100 días con un tiempo de residencia hidráulica (TRH) de 3 días. En estas condiciones, las eficiencias de remoción de diclofenaco y de naproxeno fueron de 82.0 % y 74.5 % respectivamente. La interacción entre diclofenaco y naproxeno con celulosa, que es el componente mayoritario de la pared celular de las plantas superiores, se modeló computacionalmente al nivel de teoría semiempírico con el método PM6, y se encontró que diclofenaco y naproxeno interactúan con celulosa mediante puentes de hidrógeno.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"17 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84821632","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":"Unveiling [3 + 2] Cycloaddition Reactions of N-Methyl-C-3-Bromophenyl-Nitrone to Dimethyl Maleate: Molecular Electron Density Theory Perspective","authors":"Sabir A. Mohammed Salih, H. A. Basheer, Haydar A. Mohammad-Salim","doi":"10.29356/jmcs.v66i4.1801","DOIUrl":"https://doi.org/10.29356/jmcs.v66i4.1801","url":null,"abstract":"Abstract. The zwitterionic-type (zw-type) [3+2] cycloaddition (32CA) reactions of N-methyl-C-3-bromophenyl-nitrone 1 with dimethyl maleate 2 with increased electrophilicity were investigated using the Molecular Electron Density Theory (MEDT) at the MPWB95/6-311++G(d,p) computational level. Both reactivity and selectivity are rationalized in relation to the polarity of the reaction. The associated zw-type 32CA reactions are accelerated due to the high nucleophilic character of N-methyl-C-3-bromophenyl-nitrone 1 and the strong electrophilic character of dimethyl maleate 2, which also play a critical part in the mechanism of the reaction, influencing the stereoselectivity, with activation enthalpies in between 34.04 and 38.37 kJ.mol-1 in the gas phase. The CDFT indices are used to anticipate global electron density flux from the nucleophilic N-methyl-C-3-bromophenyl-nitrone 1 to the electrophilic dimethyl maleate 2. These exergonic 32CA reactions have negative Gibbs free energy along the endo and exo stereochemical pathways. The endo stereochemical process is preferred over the exo stereochemical pathway in this kinetically controlled 32CA reaction. The predictions of bonding evolution theory (BET) for the endo and exo pathways indicate a one-step process with early transition states, which is compatible with the ELF topological examination of transition states.\u0000 \u0000Resumen. Las reacciones de cicloadición de tipo zwitteriónico (tipo zw) [3+2] (32CA) de N-metil-C-3-bromofenil-nitrona 1 con maleato de dimetilo 2 con aumento de la electrofilicidad se investigaron utilizando la Teoría de la Densidad Electrónica Molecular (MEDT, por sus siglas en inglés) utilizando el nivel de teoría MPWB95/6-311++G(d,p). Tanto la reactividad como la selectividad se racionalizan en relación con la polaridad de la reacción. Las reacciones asociadas de tipo zw 32CA se aceleran debido al alto carácter nucleofílico de N-metil-C-3-bromofenil-nitrona 1 y al fuerte carácter electrofílico del maleato de dimetilo 2, que también juega un papel crítico en el mecanismo de la reacción, influyendo en la estereoselectividad, con entalpías de activación entre 34.04 y 38.37 kJ.mol-1, en fase gaseosa. Los índices de la Teoría de Funcionales de la Densidad Conceptual (CDFT, por sus siglas en inglés) se utilizan para anticipar el flujo global de densidad de electrones desde el nucleófilo N-metil-C-3-bromofenil-nitrona 1 hasta el maleato de dimetilo electrofílico 2. Estas reacciones exergónicas 32CA tienen energías libres de Gibbs negativa a lo largo de las vías estereoquímicas endo y exo. El proceso estereoquímico endo es preferido sobre la vía estereoquímica exo en esta reacción 32CA controlada cinéticamente. Las predicciones de la teoría de la evolución de enlaces (BET, por sus siglas en inglés) para las vías endo y exo indican un proceso de un paso con estados de transición temprana, que es compatible con el examen topológico de la Función de Localización Electrónica (ELF, por sus siglas e","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"109 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90810877","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}