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Nanoestructuras de sílice, con diámetro y distribución de mesoporos variable, modificadas con ácido tungstofosfórico como catalizadores en la síntesis de quinoxalinas
IF 0.8 Pub Date : 2020-05-01 DOI: 10.15446/rev.colomb.quim.v49n2.84249
A. Sosa, G. Romanelli, L. R. Pizzio
Tungstophosphoric acid supported on silica nanostructures (SNX#WPA) with variable diameter and mesopore size distribution were synthetized. Silica nanostructures (SNX) were prepared in octane/aqueous media using polystyrene and CTAB as organic templates. The materials were characterized by XRD, SEM, TEM and dinitrogen adsorption/desorption isotherm analysis. The octane/water ratio influenced the morphology and size of SNX prepared, as well as its pore size distribution. The SNX samples obtained using OCT/H 2 O ratios in the range 0.07-0.35 (SN4, SN5, and SN6 samples). present small (5-6 nm) and large (28-34 nm) mesopores (mainly generated by polystyrene). Large mesopores and their volume contribution were clearly higher than in the SN1, SN2, and SN3 samples. The structure and morphology of SNX#WPA samples were similar to those of the SNX. Furthermore, the characterization of all the SNX#WPA materials by FT-IR and 31 P NMR indicated the presence of undegraded [PW 12 O 40 ] 3− and [H 3-X PW 12 O 40 ] (3-X)− species. According to the potentiometric titration results, the solids presented very strong acid sites. The performance of SNX#WPA materials as catalysts in the synthesis of quinoxalines was evaluated. The yields achieved were high, without formation of by-products resulting from competitive reactions or decomposition products, so the prepared materials are highly selective and reusable catalysts.
合成了具有可变直径和孔径分布的二氧化硅负载的钨磷酸纳米结构(snx# WPA)。以聚苯乙烯和CTAB为有机模板,在辛烷/水介质中制备了二氧化硅纳米结构(SNX)。采用XRD、SEM、TEM和二氮吸附/脱附等温线对材料进行了表征。辛烷/水比对制备的SNX的形貌、尺寸以及孔径分布都有影响。使用OCT/ h2o比值在0.07-0.35范围内获得的SNX样品(SN4, SN5和SN6样品)。存在小孔(5-6 nm)和大孔(28-34 nm)(主要由聚苯乙烯产生)。大介孔及其体积贡献明显高于SN1、SN2和SN3样品。snx# WPA样品的结构和形态与SNX相似。此外,所有SNX#WPA材料的FT-IR和31p NMR表征表明存在未降解的[PW 12 O 40] 3-和[H 3- x PW 12 O 40] (3- x) -物质。根据电位滴定结果,固体呈现很强的酸位。对SNX#WPA材料作为催化剂合成喹诺啉的性能进行了评价。产率高,没有竞争性反应或分解产物产生副产物,因此制备的材料是高选择性和可重复使用的催化剂。
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引用次数: 0
Extracción e identificación de lípidos polares de las microalgas Nannochloropsis oceanica y Desmodesmus asymmetricus 海洋微藻Nannochloropsis和不对称Desmodesmus中极性脂质的提取与鉴定
IF 0.8 Pub Date : 2020-05-01 DOI: 10.15446/rev.colomb.quim.v49n2.83766
Leenin Flores Ramos, Anthony Ruiz Soto, Alberto Isidoro Oscanoa Huaynate, Miguel Angel Cervantes Gallegos
The microalgae polar lipids are of great interest due to their application as novel natural ingredients for the cosmetic, nutritional, and pharmaceutical industry. For this reason, the present work sought to determine the effect of the main factors in the extraction and identification of polar lipids from the microalgae Nannochloropsis oceanica and Desmodesmus asymmetricus, using Box-Behnken response surface methodology design and full factorial design, respectively. These strains from the Germplasm Bank of Aquatic Organisms (BGOA – IMARPE) were grown in a greenhouse, in 30 L bioreactors, centrifuged and lyophilized. The lipids were extracted with chloroform-methanol, fractionated and analyzed with the Waters Xevo G2-XS QTOF mass spectrometer. The maximization of total lipid extraction determined an optimal value of the mass-solvent ratio of 25 mg/3 mL, an approximate ratio of chloroform-methanol 1:1 and an ultrasound bath time between 10 and 30 min. The main polar lipids identified for the N. oceanica microalgae were lysophophatidylcholine (LPC), diacylglyceryl- N , N , N -trimethylhomoserine (DGTS), digalactosyldiacylglycerol (DGDG), and monogalactosyldiacylglycerol (MGDG) and for D. asymmetricus were sulfoquinovosyl diacylglycerol (SQDG), LDGTS, DGTS, DGDG, and MGDG.
微藻极性脂质作为一种新型的天然成分在化妆品、营养品和制药工业中得到了广泛的应用。为此,本研究分别采用Box-Behnken响应面设计和全因子设计,探讨了影响海洋纳米绿藻(Nannochloropsis oceanica)和非对称桥丝藻(Desmodesmus asymmetricus)极性脂质提取和鉴定的主要因素。这些菌株来自水生生物种质资源库(BGOA - IMARPE),在温室、30 L生物反应器中培养,离心和冻干。用氯仿-甲醇提取脂质,用Waters Xevo G2-XS QTOF质谱仪进行分馏和分析。总脂质提取的最佳条件为质量-溶剂比为25 mg/3 mL,氯仿-甲醇比为1:1,超声浸浴时间为10 ~ 30 min。鉴定出的海洋微藻主要极性脂质为溶血磷脂酰胆碱(LPC)、二酰基甘油- N, N, N -三甲基高丝氨酸(DGTS)、双半乳糖-二酰基甘油(DGDG)、单半乳糖基二酰基甘油(MGDG)和不对称天竺鼠分别为磺基异丙基二酰基甘油(SQDG)、LDGTS、DGTS、DGDG和MGDG。
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引用次数: 0
Determination of structural properties in the adsorption of drugs on chitosan-hydrogels for type 2 diabetes by means of the PM6 method PM6法测定2型糖尿病药物在壳聚糖水凝胶上吸附的结构性质
IF 0.8 Pub Date : 2020-05-01 DOI: 10.15446/rev.colomb.quim.v49n2.84723
Nancy Liliana Delgadillo Armendariz, Norma Aurea Rangel Vásquez, Edgar Márquez Brazón
Computational chemistry performs the modeling and calculation of physicochemical properties that allow understanding of the different molecular interactions at the nanometric scale in medical applications such as the design of controlled release systems. The PM6 model was used to analyze metformin and glibenclamide. First, the energy properties as the Gibbs free energy and enthalpies were obtained. The results showed the affinity of both drugs with water  (glibenclamide: -7.96 and metformin: -11.49) due to the formation of hydrogen bonds, which were verified by the electronegativities corresponding to the dipole moment and to the partition coefficient (Log P).Subsequently, the main properties for the design of a release system using the metformin/glibenclamide complex in the chitosan hydrogel were determined. In this process it was appreciated that the Gibbs free energy (-2157.60 kcal/mol) determined the thermodynamic stability of the adsorption. In addition, the Log P (-25.82) indicated an instantaneous solubility through the formation of hydrogen bonds and were verified by the electronic distribution and the change in dipole moment.
计算化学执行物理化学性质的建模和计算,以便在纳米尺度上理解医疗应用中的不同分子相互作用,例如控制释放系统的设计。采用PM6模型对二甲双胍和格列本脲进行分析。首先,得到了其能量性质,如吉布斯自由能和焓。结果表明,由于氢键的形成,两种药物与水(格列本脲:-7.96,二甲双胍:-11.49)具有亲和力,并通过偶极矩对应的电负性和分配系数(Log P)进行了验证。随后,确定了二甲双胍/格列本脲配合物在壳聚糖水凝胶中的释放体系设计的主要性质。在此过程中,吉布斯自由能(-2157.60 kcal/mol)决定了吸附的热力学稳定性。此外,logp(-25.82)通过氢键的形成表明了瞬时溶解度,并通过电子分布和偶极矩的变化得到了验证。
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引用次数: 1
Obtaining bioproducts by slow pyrolysis of coffee and cocoa husks as suitable candidates for being used as soil amendment and source of energy 通过缓慢热解咖啡和可可皮获得生物产品,作为土壤改良剂和能源的合适候选者
IF 0.8 Pub Date : 2020-05-01 DOI: 10.15446/rev.colomb.quim.v49n2.83231
Lorelis Milian-Luperón, M. Hernández-Rodríguez, José A. Falcón-Hernández, Alexis Otero-Calvis
The agricultural economic policy of Cuba pretends to triplicate the crops of coffee and cocoa by 2021, a measure which will bring about both an increase in biomass waste and the need to find a proper method for its disposal. Slow pyrolysis process can transform lignocellulosic waste into added value products as biochar, bio-oil and gas. The present research evaluated the yield and the theoretical potential energy of co-products (biochar, bio-oil, and gas) from coffee and cocoa seed husks using the pyrolysis process as a source of friendly and renewable energy. Results indicated that coffee husks are more suitable for the production of gas with a yield of 40.4%, while cocoa seed husks are better suited for the production of bio-oil, with a yield of 37.4%. For 2021 the theoretical energy potential estimated is 8291 MWh, equivalent to 716000 kg for the coffee husks, and 1384 MWh equivalent to 121000 kg for the cocoa seed husks. The bio-char characterization indicated high contents of carbon, calcium, potassium, nitrogen, and oxygen, which makes it a suitable candidate for being used as a soil amendment.  The conversion of coffee and cocoa seed husks into added value products through slow pyrolysis process will help clean the environment, decrease the greenhouse effect, and will aid farmers in the rural populations by providing them with an additional source of income.
古巴的农业经济政策假装到2021年将咖啡和可可作物增加三倍,这一措施将导致生物量废物的增加,并需要找到适当的处理方法。缓慢热解过程可以将木质纤维素废物转化为生物炭、生物油和天然气等附加值产品。本研究评估了咖啡和可可籽壳副产物(生物炭、生物油和天然气)的产量和理论势能,将热解过程作为友好可再生能源。结果表明,咖啡皮更适合生产天然气,产量为40.4%,而可可籽皮更适合用于生产生物油,产量为37.4%。2021年,理论势能估计为8291 MWh,相当于咖啡皮716000 kg,1384 MWh相当于可可籽皮121000 kg。生物炭的特性表明其碳、钙、钾、氮和氧含量较高,是用作土壤改良剂的合适候选者。通过缓慢热解过程将咖啡和可可籽壳转化为附加值产品,将有助于清洁环境,减少温室效应,并为农村人口的农民提供额外的收入来源。
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引用次数: 5
Emetine and cephaeline content in plants of Psychotria ipecacuanha in Costa Rica 哥斯达黎加麻风属植物中艾美汀和头孢林的含量
IF 0.8 Pub Date : 2020-05-01 DOI: 10.15446/rev.colomb.quim.v49n2.78347
María Catalina Rosales López, Rodrigo Muñoz-Arrieta, A. Abdelnour-Esquivel
The objective of this study was to identify the emetic metabolites in different parts of the P. ipecacuanha, a plant with emetic properties. Partial phytochemical analysis was performed to determine the presence of emetine and cephaeline in leaves, stems and roots.  Both alkaloids were detected in the three plant parts analyzed. Highest alkaloid content was found in roots (8.55 mg/g), followed by stems (4.05 mg/g), and the lowest was found in leaves (2.4 mg/g). The cephaeline content (8.35 mg/g) was higher than that of emetine (6.65 mg/g) in all the three organs analyzed. Toxicity analysis of the crude extract showed a LD50 of 500 mg/kg.
摘要本研究的目的是鉴定具有催吐特性的植物紫荆不同部位的催吐代谢物。进行了部分植物化学分析,以确定叶美汀和头孢啉在叶,茎和根中的存在。在分析的三个植物部位中均检测到这两种生物碱。生物碱含量最高的是根(8.55 mg/g),其次是茎(4.05 mg/g),最低的是叶(2.4 mg/g)。三个脏器中头孢林的含量(8.35 mg/g)均高于艾美汀(6.65 mg/g)。毒性分析表明,粗提取物的LD50为500 mg/kg。
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引用次数: 4
Detección de minas antipersonal que contienen explosivos tipo ANFO: una revisión 探测含有ANFO型炸药的杀伤人员地雷:综述
IF 0.8 Pub Date : 2020-01-12 DOI: 10.15446/RCQ.V49N3.8530
Cesar A. Sierra, L. D. Pérez, Andrea Garzón, D. Sinuco, Juan P. Hinestroza
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引用次数: 0
CHEMical KINetics SimuLATOR (Chemkinlator): A friendly user interface for chemical kinetics simulations 化学动力学模拟器(Chemkinlator):一个友好的用户界面,用于化学动力学模拟
IF 0.8 Pub Date : 2020-01-01 DOI: 10.15446/rev.colomb.quim.v1n49.83298
Elkin Alejandro Cruz Camacho, Juan Andrés Montoya Arguello, J. A. Ágreda Bastidas
CHEMical KINetics SimuLATOR is a Graphical User Interface for the simulation of reaction mechanisms. The interface allows the user to see and change the parameters of a reaction network within a single window. Chemkinlator comes with built-in support for three types of kinetic simulations: Time Series , which computes the concentration of all species in an interval of time in a defined model; Bifurcation diagrams, which are the result of running several Time Series simulations over gradually different kinetic rate constants; and Flow/Temperature time series, which takes into account the effect of flow in the Continuous-flow well-Stirred Tank Reactor , and the effect of temperature on the rates constants according to the Arrhenius equation. In our research group, Chemkinlator has been the primary tool used to test the predictions made by algorithms that analyze homochirality phenomena. Chemkinlator is written in C++14 and Qt, and it uses the Fortran subroutine DLSODE to solve the differential equations associated with the reaction networks. Chemkinlator is open source software under the Apache 2.0 license and can be downloaded freely from https://gitlab.com/homochirality/chemkinlator .
化学动力学模拟器是一个用于模拟反应机理的图形用户界面。该界面允许用户在单个窗口内查看和更改反应网络的参数。Chemkinlator内置支持三种类型的动力学模拟:时间序列,计算所有物种的浓度在一个定义的模型的时间间隔;分岔图,这是在逐渐不同的动力学速率常数上运行几个时间序列模拟的结果;以及流量/温度时间序列,该时间序列考虑了连续流搅拌釜反应器中流动的影响,以及温度对速率常数的影响(根据Arrhenius方程)。在我们的研究小组中,Chemkinlator一直是用来测试分析同手性现象的算法所做出的预测的主要工具。Chemkinlator是用c++ 14和Qt编写的,它使用Fortran子程序DLSODE来求解与反应网络相关的微分方程。Chemkinlator是Apache 2.0许可下的开源软件,可以从https://gitlab.com/homochirality/chemkinlator免费下载。
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引用次数: 3
Determination of nutritional value of turmeric flour and the antioxidant activity of Curcuma longa rhizome extracts from agroecological and conventional crops of Valle del Cauca-Colombia 哥伦比亚考卡山谷农业生态作物和常规作物中姜黄粉的营养价值和姜黄根茎提取物的抗氧化活性测定
IF 0.8 Pub Date : 2020-01-01 DOI: 10.15446/rev.colomb.quim.v1n49.79334
Diana Paola Nobile Correa, Jaime Restrepo Osorio, Orlando Zúñiga, Ruben Albeiro Sánchez Andica
En esta investigacion se presentan los resultados del analisis proximal de la harina de rizoma de curcuma ( Curcuma longa ), procedente de diferentes zonas del Valle del Cauca (Colombia), y de la estimacion cuantitativa de la captacion del radical 2,2-difenil-1-picrilhidrazilo (DDPH) de los extractos metanolicos de la harina. Los resultados del analisis proximal muestran que algunos parametros no presentan diferencias evidentes. Sin embargo, otros, como la grasa total, si presentan diferencias entre la curcuma de cultivos con fertilizacion convencional y agroecologica. Los valores obtenidos de las diferentes muestras para proteinas y carbohidratos estan en un rango normal promedio (9.3% y 70.5%, respectivamente), los cuales se encuentran dentro de los valores requeridos para ser un suplemento nutricional. El ensayo de captacion de radicales libres (FRS) de los extractos evidencio una actividad antioxidante de las diferentes muestras analizadas de  FRS 50 (%) de 2,11 ± 0,06 µg / mL (Yumbillo, Y), 1,34 ± 0,26 µg / mL (Guacas, G), 4,22 ± 0,06 µg / mL (Magdalena, M), 9,16 ± 0,32 µg / mL (Comercial, C), 1,29 ± 0,26 µg / mL (Santa Rosa de Tapias, SR) y 1,33 ± 0,05 µg / mL (Limonar, L), los cuales fueron contrastados con  los valores de quercetina (Q) 1,01 ± 0,51 µg / mL, vitamina C (V) 2,07 ± 0.45 µg / mL y piperina (P) (0,0) µg / mL. El valor nutricional proximal mas la actividad oxidante, debido a la concentracion de compuestos fenolicos, hacen de la harina de curcuma un alimento funcional.
在这个调查分析的结果出现肥大面粉curcuma根茎(curcuma longa Valle del Cauca),来自不同地区(哥伦比亚)、激进的和定量的captacion estimacion 2,2-difenil-1-picrilhidrazilo (DDPH)摘要metanolicos面粉。近端分析结果表明,部分参数无明显差异。然而,其他的,如总脂肪,姜黄在传统施肥和农业生态施肥作物之间存在差异。从不同样品中获得的蛋白质和碳水化合物值在平均正常范围内(分别为9.3%和70.5%),这在营养补充剂所需的值内。captacion自由激进试验(10法郎)摘要evidencio抗氧化剂活动各样本10法郎50(%)2,11±0.06µg / mL (Yumbillo)、gregor±0,26µg / mL (g),加以4,22±0.06µg / mL(马格达莱纳河,M), 9,16±0.32µg / mL(经贸、(C)、1,29±0,26µg / mL (Santa Rosa的围墙,SR)和133±0.05µg / mL (Limonar、(L)、(其中冲突与quercetina (Q)的值±0.51µg / mL,维生素C (V) 2.07±0.45µg / mL和胡椒碱(P)(0.0)µg / mL。由于酚类化合物的浓度,姜黄粉的近端营养价值和氧化活性使其成为功能性食品。
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引用次数: 15
Theoretical study of solvent effects on the hyperpolarizabilities of two chalcone derivatives 溶剂对两种查尔酮衍生物超极化性影响的理论研究
IF 0.8 Pub Date : 2020-01-01 DOI: 10.15446/rev.colomb.quim.v1n49.82156
C. Valverde, João Victor Batista Soares, André Duarte da Silva, Bruno Vieira da Luz, Daniel Junior Almeida dos Santos, Elisa Guimarães Barbosa Carvalho, Yara Cecilia Monteiro Oliveira, Hamilton Barbosa Napolitano, B. Baseia, Francisco Aparecido Pinto Osório
The use of organic as nonlinear optical materials has been intensively explored in the recent years due to the ease of manipulation of the molecular structure and the synthetic flexibility regarding the change of substituent groups. In the present work, the linear and nonlinear properties of two chalcones derivatives ( E )-1-(4-methylphenyl)-3-phenylprop-2-en-1-one (4MP3P) and ( E )-1-(4-Nitrophenyl)-3-phenylprop-2-en-1-one (4NP3P), that differ by the substituent position at the phenyl ring, were studied in the presence of protic and aprotic solvents simulated by the Polarizable Continuum Model (PCM) at DFT/B3LYP/6-311+G(d) level. The static and dynamic (1064 nm) molecular parameters as the dipole moment, linear polarizability, first and second hyperpolarizabilities were studied as function of the solvent dielectric constant value. The geometrical behavior as the chemical bond angles, torsion angles, and partial charges distribution of the compounds were studied, including calculations of gap energies in various solvents. The obtained results revealed that the substituent change of CH 3 (4MP3P) to NO 2 (4NP3P) benefits the nonlinear optical properties of the compounds in the presence of the solvent media, the absolute values of the parallel first hyperpolarizability were the ones that present the greater variation.
近年来,有机材料作为非线性光学材料的应用受到了广泛的探索,因为其分子结构易于操纵,并且对取代基的变化具有合成灵活性。在DFT/B3LYP/6-311+G(d)水平上,用极化连续模型(PCM)模拟了两种不同取代基位置的查尔酮衍生物(E)-1-(4-甲基苯基)-3-苯基prop-2-en-1-one (4MP3P)和(E)-1-(4-硝基苯基)-3-苯基prop-2-en-1-one (4NP3P)在质子溶剂和非质子溶剂存在下的线性和非线性性质。研究了溶剂介电常数值与静态和动态(1064 nm)分子参数偶极矩、线性极化率、第一超极化率和第二超极化率的关系。研究了化合物的几何行为,如化学键角、扭转角和部分电荷分布,包括在各种溶剂中的间隙能的计算。结果表明,在溶剂介质存在下,ch3 (4MP3P)取代基转变为no2 (4NP3P)有利于化合物的非线性光学性质,平行第一超极化率的绝对值变化最大。
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引用次数: 5
Fungicidal activity of volatile organic compounds from Paenibacillus bacteria against Colletotrichum gloeosporioides 芽孢杆菌挥发性有机物对炭疽病菌的杀真菌活性研究
IF 0.8 Pub Date : 2020-01-01 DOI: 10.15446/rev.colomb.quim.v1n49.81996
Laura Carolina Coconubo Guio, D. C. León, Leonardo Castellanos Hernandez
Some bacteria release volatile organic compounds (VOCs) that can influence the growth of other microorganisms including some pathogens. Identifying bacteria with antifungal activity makes it possible to use such bacteria in the development of biocontrol agents. Thus, the present study focuses on screening VOCs released by eight isolates from Paenibacillus genus, collected at Old Providence and Santa Catalina coral reef (Colombian Caribbean Sea), with antifungal activity against phytopathogenic fungi Colletotrichum gloeosporioides 26B. The VOCs from Paenibacillus sp (PNM-50) showed inhibition rates higher than 50% in the mycelial fungi growth accompanied by macroscopic morphological changes and a reduction in conidiation. In order to identify the VOCs responsible for this antifungal bioactivity, Headspace-Solid Phase Microextraction (HS-SPME) from the bacterial culture was conducted, followed by Gas Chromatography Mass Spectrometry (GC-MS). The chromatographic results revealed a high abundance of VOCs released just by culture media. Once, the difference between VOCs emitted by culture media and bacteria was established, it was possible to make a putative identification of 2-furanmethanol, phenylacetonitrile, and 2,4-dimethylpentanol as possible VOCs responsible for the antifungal activity.
一些细菌释放挥发性有机化合物(VOCs),可以影响其他微生物的生长,包括一些病原体。鉴定具有抗真菌活性的细菌,使利用这些细菌开发生物防治剂成为可能。因此,本研究旨在筛选收集于哥伦比亚加勒比海老普罗维登斯和圣卡塔利娜珊瑚礁的8株Paenibacillus属分离株释放的对植物病原真菌Colletotrichum gloeosporioides 26B具有抗真菌活性的挥发性有机化合物。Paenibacillus sp (PNM-50)挥发性有机化合物对菌丝真菌生长的抑制率大于50%,并伴有宏观形态变化和分生减少。为了确定这种抗真菌生物活性的挥发性有机化合物,对细菌培养物进行了顶空-固相微萃取(HS-SPME),然后进行了气相色谱-质谱分析(GC-MS)。色谱分析结果显示,培养基释放的挥发性有机化合物丰度较高。一旦确定了培养基和细菌排放的挥发性有机化合物之间的差异,就有可能推测出2-呋喃甲醇、苯乙腈和2,4-二甲基戊醇可能是具有抗真菌活性的挥发性有机化合物。
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引用次数: 6
期刊
Revista Colombiana de Quimica
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