Journal of the Mexican Chemical Society最新文献

{"title":"Theoretical Investigation of the Cooperation of Iminoguanidine with the Enzymes-Binding Domain of Covid-19 and Bacterial Lysozyme Inhibitors and their Pharmacokinetic Properties","authors":"E. Edache, A. Uzairu, P. Mamza, G. Shallangwa","doi":"10.29356/jmcs.v66i4.1726","DOIUrl":"https://doi.org/10.29356/jmcs.v66i4.1726","url":null,"abstract":"Abstract. The investigation for innovative treatments for Pseudomonas aeruginosa and SARS-CoV-2 is a burgeoning field. Even though scientists and pharmaceutical companies have made significant contributions to the research of multi-drug resistance infections from a variety of perspectives, these diseases remain incurable. As a result, developing novel and more effective drugs for proteins associated with Pseudomonas aeruginosa and SARS-CoV-2 has become a top priority in recent years. In this regard, the protein is known as a putative inhibitor of vertebrate lysozyme [Pseudomonas aeruginosa] and chain A, spike protein S1 [SARS-CoV-2], and it is one of the key targets for the development of new drug candidates that could be used as inhibitors in both Pseudomonas aeruginosa and SARS-CoV-2 chemotherapies. The structural characteristics and binding mechanism of certain inhibitors of Pseudomonas aeruginosa and SARS-CoV-2 receptor were investigated using Quantitative-Structure Activity Relationship (QSAR), homology modeling, molecular docking, and molecular dynamics simulation in this study. To create a 3D model of the receptors, a homology modeling approach was used. The X-ray crystal structures of chain A inhibitor of vertebrate lysozyme (PDB: 4PS6) and chain A spike protein S1 (PDB: 7MZF), respectively, were employed as templates for this technique. The final projected structure is obtained and examined by the programs ERRAT, VERIFY3D, and PROCHECK, confirming that the final model is credible. The anticipated structure was fine-tuned before being employed in docking simulations. The results of the structure-based virtual screening show that two potent new lead molecules, compounds 7 and 15, have the most noteworthy affinity to the predicted 3D receptors. The docked compound 15 was subjected to a 1 ns molecular dynamics (MD) simulation. Compound 15 produced more hydrophobic and van der Waal's contacts, according to MD simulations, and binds to SARS-CoV-2 spike protein S1 more closely. The Lipinski rule of five assessment revealed that these lead compounds had significant pharmacological characteristics. As a result, the current research will aid in the development and synthesis of another class of chain A inhibitors of vertebrate lysozyme and chain A spike protein S1 inhibitors that restore drug compound susceptibilities.\u0000 \u0000Resumen. La investigación de tratamientos innovadores para Pseudomonas aeruginosa y SARS-CoV-2 es un campo floreciente. A pesar de que los científicos y las compañías farmacéuticas han hecho contribuciones significativas a la investigación de infecciones por resistencia a múltiples medicamentos desde una variedad de perspectivas, estas enfermedades siguen siendo incurables. Como resultado, el desarrollo de fármacos novedosos y más eficaces para las proteínas asociadas con Pseudomonas aeruginosa y SARS-CoV-2 se ha convertido en una prioridad en los últimos años. En este sentido, la proteína es conocida como un supuesto inhibidor de ","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"73 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85027827","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":"Utilization of Biomass (Eucalyptus Lanceolata) as an Adsorbent - Removal of Methylene Blue from Wastewater","authors":"Inamullah Mian, S. Alam, N. Rehman, H. Ullah","doi":"10.29356/jmcs.v66i4.1667","DOIUrl":"https://doi.org/10.29356/jmcs.v66i4.1667","url":null,"abstract":"Abstract. Investigation relevant to the influence of activated carbon (AC) supports biomass of Eucalyptus Lanceolata as an adsorbent was not reported previously. The recent work synthesized a series of studies to know various experimental parameters equilibration time and temperature of the adsorbent for the elimination of dye. Physical structure characterization measured that the surface area of activated carbon increased from 399 to 475 m2.g-1 revealed that the raw biomass had more compact surface than those of activated carbon. FTIR bands were found in the region between 3406.29 cm-1 and 3414.0 cm-1 indicates (-OH) stretching group which leads to hydrogen bonding. Adsorption of Methylene blue was studied on raw and activated carbon. The average activation energy of the activated carbon was 33.67 kJ.mol-1, slightly lower than those of raw carbon, which was 49.14 kJ.mol-1. Intraparticle diffusion, Elovich and Bhangam models were applied to evaluate kinetics studies at 20, 30 and 40 ºC. Thermodynamic parameters, ΔH≠, ΔS≠ and ΔE≠ were calculated from the adsorption of kinetics. Results indicate that adsorption is a spontaneous process. The negative value of entropy determined that the acid molecules take an oriented position on the surface of the adsorbent. The results show that all the models were best fitted for adsorption.   \u0000 \u0000Resumen. Una investigación relevante y no reportada previamente respecto a la influencia del carbón activado (CA) apoya que la biomasa de Eucalyptus Lanceolata es un adsorbente. El reciente trabajo sintetizó una serie de estudios para conocer diversos parámetros experimentales de tiempo de equilibrio y temperatura del adsorbente para la eliminación del colorante. La caracterización de la estructura física determinó que el aumento del área superficial del carbón activado de 399 a 475 m2.g-1 revela que la biomasa cruda tenía una superficie más compacta que las del carbón activado. Se encontraron bandas FTIR en la región entre 3406.29 cm-1 y 3414.0 cm-1 indicando el estiramiento del grupo (-OH) que conduce al enlace de hidrógeno. Se estudió la adsorción de azul de metileno en carbón crudo y activado. La energía de activación media del carbón activado fue de 33,67 kJ.mol-1, ligeramente inferior a la del carbón bruto, que fue de 49,14 kJ.mol-1. Se aplicaron modelos de difusión intrapartícula, Elovich y Bhangam para evaluar estudios cinéticos a 20, 30 y 40 ºC. Los parámetros termodinámicos, ΔH≠, ΔS≠ y ΔE≠ se calcularon a partir de la cinética de adsorción. Los resultados indican que la adsorción es un proceso espontáneo. El valor negativo de la entropía determinó que las moléculas de ácido toman una posición orientada en la superficie del adsorbente. Los resultados muestran que todos los modelos se ajustaron mejor para la adsorción.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"20 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81730985","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 Study of the Molecular Structure, Conformational Preference, Spectroscopic and Vibrational Analysis of Cinnamic Acid and Cinnamaldehyde","authors":"Fatima Fadl, S. Abdalla, A. Ishaq, Y. Umar","doi":"10.29356/jmcs.v66i4.1757","DOIUrl":"https://doi.org/10.29356/jmcs.v66i4.1757","url":null,"abstract":"Abstract. B3YLP with the 6-311++G (d, p) basis set was used to investigate the conformational preference, geometrical structure, and spectroscopic properties of the conformational isomers of cinnamic acid and cinnamaldehyde in gas and in solvents. In the gas phase, the s-cis isomer of cinnamic acid was found to be more stable than the s-trans conformer, while for cinnamaldehyde the s-trans conformer was found to be the more stable conformer. The effects of solvents on the conformational preference of these molecules were investigated using the IEF-PCM model. For both cinnamic acid and cinnamaldehyde, the solvent has shown no significant effect on the stability preference. However, the stability of both conformational isomers of cinnamic acid and cinnamaldehyde increases as the dielectric constant of solvent increases, because solvation energies decrease as the dielectric constant of the solvent increases. The 13C and 1H NMR chemical shifts were calculated in DMSO and chloroform. The NBO charges and the UV-visible spectra have been computed in the gas phase, chloroform, methanol, and water.\u0000 \u0000Resumen. Se utilizó B3YLP con el conjunto de base 6-311++G (d, p) para investigar la preferencia conformacional, la estructura y las propiedades espectroscópicas de los isómeros conformacionales de ácido cinámico y cinamaldehído en fase gas y en solventes. En la fase gaseosa, se encontró que el isómero s-cis del ácido cinámico era más estable que el confórmero s-trans, mientras que para el cinamaldehído se encontró que el confórmero s-trans era el más estable. Los efectos de disolvente sobre la preferencia conformacional de estas moléculas se investigaron utilizando el modelo IEF-PCM. Tanto para el ácido cinámico como para el cinamaldehído, el disolvente no mostró ningún efecto significativo sobre la preferencia de estabilidad. Sin embargo, la estabilidad de ambos isómeros conformacionales de ácido cinámico y cinamaldehído aumenta a medida que aumenta la constante dieléctrica del disolvente, porque las energías de solvatación disminuyen a medida que aumenta la constante dieléctrica del disolvente. Los corrimientos químicos de RMN de 13C y 1H se calcularon en DMSO y cloroformo. Las cargas NBO y los espectros UV-visibles se han calculado en la fase gaseosa, cloroformo, metanol y agua.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"69 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89050865","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":"Chemical Composition of Essential Oils of Dahlia imperialis (Asteraceae) Growing Wild in Costa Rica","authors":"J. Cicció, C. Chaverri","doi":"10.29356/jmcs.v66i4.1785","DOIUrl":"https://doi.org/10.29356/jmcs.v66i4.1785","url":null,"abstract":"Abstract. Dahlia is a genus of flowering plants of about 35 to 40 species, distributed mainly in Mesoamerica. The aim of this work was to study the chemical composition of the leaflet and capitulum essential oils of D. imperialis growing wild in Costa Rica. The essential oils were obtained by hydrodistillation in a modified Clevenger apparatus. The chemical composition of the oils was performed by capillary gas chromatography with a flame detector (GC-FID) and gas chromatography-mass spectrometry (GC-MS) using the retention indices on a DB-5 type capillary column in addition to mass spectral fragmentation patterns. A total of 131 compounds were identified, accounting for 96.5-99.3 % of the total amount of the oils. The major constituents in the leaflet oil were β-pinene (35.2 %), α-phellandrene (21.9 %), α-pinene (18.0 %), p-cymene (8.3 %), limonene (4.3 %) and γ-muurolene (3.9 %). The major constituents in the capitulum (flower head) oil were β-pinene (27.7 %), α-phellandrene (26.2 %), α-pinene (12.4 %), β-phellandrene (6.6 %), limonene (5.6 %), (E)-β-ocimene (2.9 %), and germacrene D (2.2 %). This is the first report about the chemical composition of essential oils from D. imperialis.\u0000 \u0000Resumen. Dahlia es un género de plantas floríferas que consta de 35 a 40 especies, distribuidas principalmente en Mesoamérica. El objetivo de este trabajo fue determinar la composición química de los aceites esenciales de hojuelas e inflorescencias de D. imperialis creciendo silvestre en Costa Rica. La extracción del aceite se efectuó por hidrodestilación con un equipo Clevenger modificado. La composición química del aceite se analizó mediante las técnicas de cromatografía gaseoso-líquida con detector de ionización de llama (GC-FID) y de cromatografía gaseoso-líquida acoplada a un detector selectivo de masas (GC-MS). Se utilizaron índices de retención obtenidos en una columna capilar tipo DB-5 y se compararon con los patrones de fragmentación de masas. Se identificaron en total 131 compuestos, correspondientes a 96.5-99.3 % de los constituyentes totales. Los componentes mayoritarios del aceite de los foliolos fueron β-pineno (35.2 %), α-felandreno (21.9 %), α-pineno (18.0 %), p-cimeno (8.3 %), limoneno (4.3 %) y γ-muuroleno (3.9 %). Los componentes mayoritarios del aceite de los capítulos florales fueron β-pineno (27.7 %), α-felandreno (26.2 %), α-pineno (12.4 %), β-felandreno (6.6 %), limoneno (5.6 %), (E)-β-ocimeno (2.9 %) y germacreno D (2.2 %). Este es el primer informe acerca de la composición química de aceites esenciales de D. imperialis.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"216 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75596153","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":"Characterization of Some Co-Fired Agricultural by-products for Energetic Use","authors":"A. Neacsu, D. Gheorghe","doi":"10.29356/jmcs.v66i4.1739","DOIUrl":"https://doi.org/10.29356/jmcs.v66i4.1739","url":null,"abstract":"Abstract. The aim of the present study is obtaining the calorific values and the qualitative properties of the pellets made from four agricultural by-products co-fired with coal and non-cofired, in order to highlight the importance of co-fired biomass as alternative energy source. The studied samples are coarse ground grist of sorghum seeds, rape seeds, soyabean, sunflower seeds and their mixture with coal. The following parameters are calculated: higher heating values, bulk densities, energy densities, fuel value index, nitrogen and sulphur content. The proximate composition as defined by ASTM was established: moisture, ash, volatile matter, and fixed carbon. The moisture and ash content of the studied agricultural by-products are identified as the main factors of calorific influence. The obtained results come to confirm the ability of co-fired biomass to be used as fuel. As resulted from the experimental data, the co-fired biomass of agricultural residues are good resources as biofuel in the form of pellets. Among the studied samples, co-fired sunflower seeds grist presents the highest heating value, highest fixed carbon content and fuel value index, thus being a good alternative to fossil fuel in order to produce energy and reduce the domestic air pollution and the amount of wood needed.\u0000 \u0000Resumen. El objetivo del presente estudio es obtener los valores de poderes caloríficos y las propiedades cualitativas de pellets elaborados a partir de cuatro subproductos agrícolas en co-combustión con carbón y sin co-combustión.  Esto se realizó con la finalidad de resaltar la importancia de la biomasa en co-combustión como fuente de energía alternativa.  Las muestras estudiadas son: molienda gruesa de semillas de sorgo, colza, soja, semillas de girasol y sus mezclas con carbón. Se calcularon los siguientes parámetros: poderes caloríficos superiores, densidades aparentes, densidades energéticas, índice de valor del combustible, contenido de nitrógeno y azufre. Se estableció la composición proximal definida por ASTM: humedad, ceniza, materia volátil y carbón fijo. El contenido de humedad y cenizas de los subproductos agrícolas estudiados se identifican como los principales factores de influencia calorífica. Los resultados obtenidos vienen a confirmar la capacidad de la biomasa de co-combustión para ser utilizada como combustible. Como resultado de los datos experimentales, la biomasa co-quemada de residuos agrícolas es un buen recurso como biocombustible en forma de gránulos. Entre las muestras estudiadas, la molienda de semillas de girasol cocida presenta el valor calorífico más alto, el contenido de carbono fijo y el índice de valor de combustible más altos, por lo que es una buena alternativa al combustible fósil para producir energía y reducir la contaminación del aire doméstico y la cantidad de madera necesaria.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"76 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83505149","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":"GC-MS Characterization, in vitro Antioxidant and Anti-inflammatory Activities of Essential Oil from the Leaves of Stachytarpheta jamaicensis","authors":"Onyedikachi Bliss, Emmanuel Ejiofor, C. Njoku, M. Ejiofor, Kanu Michael","doi":"10.29356/jmcs.v66i4.1822","DOIUrl":"https://doi.org/10.29356/jmcs.v66i4.1822","url":null,"abstract":"Abstract. Oxidative stress arising from free radicals have been documented to be a sponsor of inflammation, driving the search for plant-based compounds with antioxidant and anti-inflammatory activities. The aim of this study was to analyze the chemical composition and evaluate the in vitro antioxidant and anti-inflammatory potentials of essential oil obtained from leaves of Stachytarpheta jamaicensis. Essential oil (EO) was extracted using hydro distillation techniques and its components analyzed using gas chromatograph mass spectrometry (GC-MS) techniques. The antioxidant potentials of the EO were assessed using 2,2-diphenyl-1-picrylhydrazyl (DPPH) scavenging and ferric ion reducing antioxidant power (FRAP) assays. Anti-inflammatory ability was assessed using inhibition of heat and hypotonicity induced hemolysis of the RBC. GC-MS analysis of essential oil of Stachytarpheta jamaicensis showed the presence of limonene (13.85 %), eucalyptol (10.73 %), linalool (5.36 %), cis verbenol (19.54 %), bornyl acetate (12.65 %) and β-phellandrene (5.59 %) as major EO components, representing a total of 67.72 % of the total volatile fraction. The EO showed strong anti-inflammatory properties and a minimal scavenging potential of DPPH and FRAP activity compared to standard agents used. Result obtained from this study indicates that EO of Stachytarpheta jamaicensis is a promising source of antioxidant and anti-inflammatory agents, which can be exploited in pharmaceuticals.\u0000 \u0000Resumen. Está documentado que el estrés oxidativo originado por radicales libres produce respuestas inflamatorias, lo que ha impulsado la búsqueda de compuestos de origen vegetal con actividades antioxidantes y antiinflamatorias. El objetivo de este estudio fue analizar la composición química y evaluar el potencial antioxidante y antiinflamatorio in vitro del aceite esencial obtenido de las hojas de Stachytarpheta jamaicensis. El aceite esencial (EO, por sus siglas en inglés) se extrajo mediante técnicas de hidrodestilación y sus componentes se analizaron mediante técnicas de cromatografía de gases y espectrometría de masas (GC-MS). El potencial antioxidante del aceite esencial se evaluó utilizando ensayos con 2,2-difenil-1-picrilhidrazilo (DPPH) y evaluando el poder reductor de iones férricos (FRAP). La capacidad antiinflamatoria se evaluó mediante la inhibición de la hemólisis de los glóbulos rojos inducida por calor e hipotonia. El análisis GC-MS del aceite esencial de Stachytarpheta jamaicensis mostró la presencia de limoneno (13,85 %), eucaliptol (10,73 %), linalol (5,36 %), cis-verbenol (19,54 %), acetato de bornilo (12,65 %) y β-felandreno (5,59 %) como componentes mayoritarios del extracto, representando un total de 67,72 % de la fracción volátil total. El extracto mostró propiedades antiinflamatorias y un potencial depurador mínimo de la actividad de DPPH y FRAP en comparación con los agentes utilizados como estándares. El resultado obtenido de este estudio indica que el aceite es","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"325 2","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72401050","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":"Screening Method Synthesis of AgNPs Using Petroselinum crispum (parsley) Leaf: Spectral Analysis of the Particles and Antibacterial Study","authors":"S. Alshahrani, A. Alameri, R. Zabibah, A. Jalil, Omid Ahmadi, G. Behbudi","doi":"10.29356/jmcs.v66i4.1803","DOIUrl":"https://doi.org/10.29356/jmcs.v66i4.1803","url":null,"abstract":"Abstract. The synthesis and applications of nanomaterials are an excitingand emerging field of scientific research. In this paper, silver nanoparticles (AgNPs) were synthesized using parsley leaf extract via the screening method (autoclave hydrothermal heating, and heater), and their microbial activities were studied. An extract of chopped parsley leaves was prepared. AgNO3 salt with a concentration of 1 mM was used. In every two methods of autoclave hydrothermal heating and heater, 5 mL of the Parsley leaf extract was mixed with 25 mL of silver nitrate salt. By FTIR analysis, the presence of Petroselinum crispum (parsley) leaf extract in NPs was identified. By using a hydrothermal autoclave and heater to synthesize AgNPs at the lowest wavelength, the size of NPs was achieved at 403 nm and 414 nm, respectively. All samples synthesized by different techniques had suitable zeta potential and acceptable stability. By giving the zeta potential of NPs synthesized by autoclave (-14.3 mV), results showed that this method is suitable for the production of AgNPs. Comparing the antibacterial attributes of the synthesized Ag NPs by different techniques (autoclave and heater) on Gram-negative bacteria (E. coli) showed 16±1, and 12±1, respectively.\u0000 \u0000Resumen. La síntesis y las aplicaciones de los nanomateriales son un campo de investigación científica emocionante y emergente. En esta investigación, se sintetizaron nanopartículas de plata (AgNP) utilizando extracto de hoja de perejil a través del método de selección (calentamiento hidrotermal en autoclave y calentador), y se estudiaron sus actividades microbianas. Se preparó un extracto de hojas de perejil picadas. Se utilizó AgNO3 a una concentración de 1 mM y se utilizaron los métodos de calentamiento en autoclave y calentador; se mezclaron 5 mL del extracto de hoja de Perejil con 25 mL de sal de nitrato de plata. Mediante análisis FTIR se identificó la presencia de extracto de hoja de Petroselinum crispum (perejil) en NPs. El tamaño de las NP se logró a 403 nm y 414 nm, con los métodos de calentamiento en autoclave y calentador, respectivamente. Todas las muestras sintetizadas por diferentes técnicas tuvieron un potencial zeta adecuado y una estabilidad aceptable. Al dar el potencial zeta de las NP sintetizadas en autoclave (-14,3 mV), los resultados mostraron que este método es adecuado para la producción de AgNP. La comparación de los atributos antibacterianos de las AgNP sintetizadas por diferentes técnicas (autoclave y calentador) en bacterias Gram-negativas (Escherichia coli) dieron 16±1 y 12±1, respectivamente.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"12 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80940535","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":"Biodiversity Assessment in Tecoma Species Using Micro-morphometric, Phytochemical and Molecular Descriptors Aided by Multivariate Analysis","authors":"S. E. El Hawary, Amira S. El Senousy, H. Marzouk, Mariam G. A. Alex, Amira R. Khattab","doi":"10.29356/jmcs.v66i4.1702","DOIUrl":"https://doi.org/10.29356/jmcs.v66i4.1702","url":null,"abstract":"Abstract. Tecoma genus is a medicinally-valuable member in Bignoniaceae family comprising fourteen defectively-demarcated species with overlapping vegetative characters. Our study aimed to explore the micro-morphometric, phytochemical and genetic diversity among eight cultivated Tecoma plants. The variabilities existing in three data matrices derived from micro-morphometric features of powdered leaves, high performance liquid chromatographic fingerprints and Random Amplified Polymorphic DNA (RAPD) fingerprints were explored by multivariate analysis. The microscopical measurements of non-glandular trichomes, i.e. collapsed multicellular and branched, and glandular trichomes were revealed to be the significant botanical discriminatory features of the powdered plant specimens, however species-specific phytochemical markers were identified to be gallic acid, catechin and chlorogenic acid for T. radicans, T. grandiflora, T. capensis var. yellow, respectively. Sinapic acid was enriched in T capensis and its varieties i.e. pink, red and harmony. RAPD primers i.e. OP-B02, OP-C04 and OP-K2 served as molecular descriptors producing the highest polymorphism among the plants. The variabilities within two trumpet creeper plants “T. radicans and T. grandiflora” were unveiled via their micro-morphometric features as well as genetic fingerprints. Tecoma hybrid “Tecoma ×smithii” was more micro-morphometrically similar to the Chinese “T. grandiflora.” than T. capensis which is one of its parent plants, and proved to be more genetically related to it. This is the report for biodiversity in botanical, chemical and genetic aspects of Tecoma plants which are essential for the comprehensive authentication and differentiation among the studied plants assisted by multivariate analysis. The presented approach provides a competent and time-saving tool for simultaneously-discriminating among closely-related species.\u0000 \u0000Resumen. El género Tecoma es un miembro medicinalmente valioso de la familia Bignoniaceae que comprende catorce especies demarcadas defectuosamente con caracteres vegetativos superpuestos. Nuestro estudio tuvo como objetivo explorar la diversidad micromorfométrica, fitoquímica y genética entre ocho plantas de Tecoma cultivadas. Se exploraron mediante análisis multivariado las variabilidades existentes en tres matrices de datos derivadas de las características micromorfométricas de las hojas en polvo, las huellas dactilares por medio de cromatografía líquida de alta resolución y las huellas dactilares de ADN polimórfico amplificado al azar (RAPD). Las mediciones microscópicas de tricomas no glandulares, esto es, tricomas multicelulares colapsados ​​y ramificados, y tricomas glandulares mostraron ser las características significativas de discriminación botánica de las muestras en polvo de plantas. Se identificaron marcadores fitoquímicos específicos para algunas especies como ácido gálico, catequina y ácido clorogénico para T. radicans, T. grandiflora, T. capens","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"19 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74505822","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":"Wavelet Signal Processing Tools for Quantifying and Monitoring the in-vitro Dissolution Profiles of Tenofovir Disoproxil Fumarate and Emtricitabine in Tablets","authors":"E. Dinç, N. Özdemir, Özgür Üstündağ, E. Büker, G. Tilkan, V. D. Hoang","doi":"10.29356/jmcs.v66i4.1790","DOIUrl":"https://doi.org/10.29356/jmcs.v66i4.1790","url":null,"abstract":"Abstract. Wavelet signal processing tools were applied to the UV spectral dataset for the quantification and understanding the in vitro dissolution behaviors of tenofovir disoproxil fumarate (TEN) and emtricitabine (EMT) in commercial tablets with low-cost and short analysis time. Preliminary signal analysis tests were staged to determine the most suitable wavelet family or families to monitor in vitro dissolution profiles and quantify the drugs of interest. Of these, Daubechies (db6), Symlets 3 (sym3), Biorthogonal 1.5 (bior1.5) and Coiflets 5 (coif5) continuous wavelet tools have been found to be optimal as they provide the desired results. Calibration curves obtained by regression analysis of the continuous wavelet signal (dependent variable) on concentration (independent variable) were found to be linear in the range of 4.0-52.0 µg/mL for both drugs. The validity of CWT signal processing tools was tested by analyzing mixtures made in the laboratory. The Quantitation of TEN and EMT by the proposed signal processing tools did not require a pre-separation procedure. They were successfully utilized for the assay and in vitro dissolution monitoring of the two drugs in their combined tablets. Consequently, the presented work provided alternative tools based on wavelet signal processing to traditional derivative spectrophotometry to resolve a two-component mixture without using a priori separation step. \u0000 \u0000Resumen. Las herramientas de transformada continua de wavelets fueron empleadas para el procesamiento de espectros de absorción UV con el fin de lograr la cuantificación y la comprensión del comportamiento de fumarato de disoproxilo de tenofovir (TEN) y de emtricitabina (EMT) en la disolución in vitro de las tabletas comerciales, con bajo costo y corto tiempo de análisis.  Se realizaron pruebas preliminares de análisis de señales para determinar la familia o familias de ondículas más adecuadas para monitorear los perfiles de disolución in vitro y para cuantificar los fármacos de interés. Entre ellos, las herramientas Daubechies (db6), Symlets 3 (sym3), Biorthogonal 1.5 (bior1.5) y Coiflets 5 (coif5) resultaron ser óptimas proporcionando resultados deseados. Funciones de calibración obtenidas mediante el análisis de regresión de señales de ondículas transformadas (variable dependiente) obtenidas para soluciones de calibración (concentración - variable independiente) presentaron buena linealidad en el intervalo de concentraciones 4.0-52.0 µg/mL para ambos fármacos. La validez de procesamiento de señales CWT fue demostrada mediante el análisis de mezclas de conocidas concentraciones, preparadas en el laboratorio. La cuantificación de TEN y EMT no requiere su separación previa. El procedimiento fue empleado en el ensayo de monitoreo de la disolución in vitro de los fármacos y en las tabletas con contenían los dos fármacos. En este trabajo se propone un procedimiento basado en CWT, alternativo respecto a la tradicional espectrofotometría de derivadas p","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78353449","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":"Six-Membered Heterocyclic Boronate Esters. Synthesis and Structural Analysis","authors":"Ariana León-Negrete, Raúl Villamil-Ramos, Paola Sánchez-Portillo, A. González-Hernández, V. Barba","doi":"10.29356/jmcs.v66i4.1718","DOIUrl":"https://doi.org/10.29356/jmcs.v66i4.1718","url":null,"abstract":"Abstract. Nine heterocyclic zwitterionic boronate esters derived from carbonylphenylboronic acids and amino-diols are described. Compounds were prepared by direct condensation reaction between 3- or 4-formyl/acetylphenylboronic acids with 2-amino-2-methyl-1,3-propanediol (1a-1d) or serinol (2-amino-1,3-propanediol) (1e-1h). Compound 2e was obtained by reaction between 4-formylphenylboronic acid and serinol using a solvent mixture methanol/acetone, an aldol condensation reaction was observed. All compounds were characterized by common spectroscopic techniques such as FT-IR, mass spectrometry, and multinuclear 1H, 13C and 11B NMR spectroscopy. 11B NMR spectra showed signals between δ = 1.9 to 7.3 ppm for all compounds, indicating a tetracoordinated environment for the boron atoms in solution. X-ray diffraction analysis showed that boronates are contained in six-membered heterocycles, which have a chair conformation with -OH and -NH3+ substituents in syn disposition. The formation of channels in the crystal lattice that are filled with water and supported by hydrogen bonding interactions is noteworthy.\u0000 \u0000Resumen. En el presente trabajo se describen nueve ésteres de boro zwitteriónicos, derivados de ácidos cabonilfenilborónicos. Los compuestos fueron obtenidos mediante reacciones de condensación entre el ácido 3- o 4- formil/acetilfenilborónico con 2-amino-2-metil propanodiol (1a-1d) o serinol (1e-1h). El compuesto 2e se sintetizó a través del ácido 4-formilfenilborónico y serinol (2-amino-1,3-propanodiol) utilizando una mezcla de disolventes metanol/acetona, dando lugar a una reacción de condensación aldólica. Los compuestos fueron caracterizados por técnicas espectroscópicas como son FT-IR, espectrometría de masas y espectroscopia multinuclear de RMN 1H, 13C y 11B. El espectro RMN de 11B mostró señales anchas entre δ = 1.9 y 7.3 ppm para todos los compuestos, lo cual indica la presencia de átomos de boro tetracoordinados en solución. El análisis por difracción de rayos-X de monocristal mostró la formación de heterociclos de 6 miembros en conformación silla, con una marcada estereoselectividad en donde los grupos -OH y -NH3+ se encuentran en disposición syn. En la red cristalina, se observaron canales ocupados por moléculas de agua y soportados por enlaces de hidrógeno.","PeriodicalId":17377,"journal":{"name":"Journal of the Mexican Chemical Society","volume":"26 1","pages":""},"PeriodicalIF":1.5,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88108033","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}