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Chemical composition and QSAR descriptor of the dichloromethane extract of Moringa olifera (L.) flowers 辣木花二氯甲烷提取物的化学成分及QSAR描述符
Pub Date : 2022-11-14 DOI: 10.52711/0974-4150.2022.00072
M. Allaoui, O. Rahim, D. Hamada, Manel Zaoui-Djelloul Daouadji, B. Labed
The Moringa oleifera (Moringaceae) is one of these important plants, distributed in many tropical and sub-tropical countries, known with its medical uses of high nutritional value it is called the "tree of life". The Composition profile of the dichloromethane extract of the flowers of Moringa oleifera growing in Algerian desert was studied by capillary gas chromatography-mass spectrometry (GC-MS). thirty four Compounds were identified; Within the limits of the applied experimental conditions and by interpreting the mass spectra obtained and comparing it with the mass spectra of the reference materials, we record the possibility of the presence of the following chemical compounds: Hydrocarbons, Organic acids, Esters, Aldehydes Aromatic compounds and Nitrocyclic compounds, which major compounds are : (Z) - (9,17Octadecadienal (100%), Octadecanoic acid (60.4%), Heneicosane (10.186%), (Z)-9 Octadecenoic acid (12.711%), Heptadecanoic acid (13.742%), Hexadecane, 2,6,10,14-tetramethyl (18.988%), Heptadecane (14.866%) and Eicosane (17.535%). Analysis of QSAR descriptor from the results revealed that major constituents of the dichloromethane extract of Moringa olifera (L.) flowers.
辣木(辣木科)是这些重要植物之一,分布在许多热带和亚热带国家,以其高营养价值的医疗用途而闻名,被称为“生命之树”。采用毛细管气相色谱-质谱联用技术研究了生长在阿尔及利亚沙漠的辣木花的二氯甲烷提取物的成分。鉴定出34个化合物;在应用实验条件的限制下,通过解释所获得的质谱并将其与标准物质的质谱进行比较,我们记录了以下化合物存在的可能性:碳氢化合物、有机酸、酯类、醛类、芳香族化合物和硝基环化合物,主要化合物有:(Z)-(9,17)十八烯二烯(100%)、十八烷酸(60.4%)、十六烷(10.186%)、(Z)-9十八烯酸(12.711%)、七烷酸(13.742%)、十六烷、2,6,10,14-四甲基(18.988%)、七烷(14.866%)、二十烷(17.535%)。结果表明,辣木花二氯甲烷提取物的主要成分为QSAR描述子。
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引用次数: 0
A Review of Analytical Methods for the Estimation of Ivabradine and Metoprolol in Pharmaceutical Formulations and Biological Matrices 制剂和生物基质中伊伐布雷定、美托洛尔含量测定方法综述
Pub Date : 2022-11-14 DOI: 10.52711/0974-4150.2022.00086
M. M. Eswarudu, B. Kumar, P. Babu
The combination of Ivabradine (IVA) and Metoprolol (MET) was approved by US-FDA for symptomatic treatment of chronic stable angina pectoris. This Review focuses on recent development in analytical methods for IVA and MET. This review article represents the collection and discussion of various analytical methods available in the literature for the determination of IVA and MET individually and combination available in pharmaceutical and biological samples consisting of HPLC, HPTLC, GC, Thermal methods like TGA, DTA, DSC, and hyphenated techniques such as LC-MS, LC-MS/MS, and UPLC-MS/MS. All reported methods found to be simple, accurate, economic, precise and reproducible in nature. The present review article can be effectively explored to conduct future analytical investigation for the estimation of Ivabradine and Metoprolol.
伊伐布雷定(IVA)联合美托洛尔(MET)用于慢性稳定型心绞痛的对症治疗已获美国fda批准。本文综述了IVA和MET分析方法的最新进展。这篇综述文章代表了文献中用于单独或联合测定IVA和MET的各种分析方法的收集和讨论,包括HPLC, HPTLC, GC,热方法,如TGA, DTA, DSC,以及联用技术,如LC-MS, LC-MS/MS和UPLC-MS/MS。所有报告的方法都具有简单、准确、经济、精确和可重复性的特点。本综述可为今后伊伐布雷定和美托洛尔的评价进行有效的分析研究。
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引用次数: 0
A Simple Group-Interaction Contribution Method for the Prediction of the Freezing Point of Ionic Liquids 预测离子液体凝固点的一种简单的基团相互作用贡献法
Pub Date : 2022-11-14 DOI: 10.52711/0974-4150.2022.00071
Khadra Mokadem, Belfar Mohemed Lakhdar, K. Tumba, Abdulqader Saad Abed, M. Korichi
A linear model based on group-interaction contributions is proposed for the estimation of the freezing temperature (Tf) of ionic liquids (ILs). This property is important for modelling solid-liquid equilibrium and selecting ionic liquids as reaction media among other things. A database of 66 experimental freezing points different ionic liquids was used to obtain all interaction contribution parameters and model constants. The database included various classes of ionic liquids and a wide range of cation and anion groups., with an average absolute relative deviation of 4,09% and a correlation coefficient of 0,93.
提出了一个基于基团相互作用贡献的线性模型来估计离子液体的冻结温度。这一性质对于模拟固液平衡和选择离子液体作为反应介质具有重要意义。利用66种不同离子液体的实验凝固点数据库,得到了所有相互作用贡献参数和模型常数。该数据库包括各种类型的离子液体和广泛的阳离子和阴离子基团。,平均绝对相对偏差为4.09%,相关系数为0.93。
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引用次数: 0
Comparative Thermal and Thermodynamic Study of Homologous series by Chromatography using Liquid Crystalline Stationary Phase 液晶固定相色谱法对同源系的热、热力学比较研究
Pub Date : 2022-11-14 DOI: 10.52711/0974-4150.2022.00082
Bouchareb Hadj, B. Mokhtar, Djedid Mebrouk, Tafer Asma, Mounir Habati, Al-Dujaili A. H.
This work consisted in the preparation and the study of a new stationary phase based on liquid crystals for gas chromatography applications. Most of the synthesized compounds that have the character of liquid crystals in their constitution include aromatic molecules. In addition, there is little work that replaces this type of molecules with heterogeneous molecules that have a liquid crystalline character. This study constitutes an approach for the synthesis of a new molecule azoesters involves a 1,3,4-oxadiazole unit instead of aromatic rings, and which exhibits liquid crystalline characters. A liquid crystal has been prepared and characterized. The thermodynamic characteristics of the n-alkanes for the filled column were studied by reverse gas chromatography. The intermediate products, as well as the mesogens obtained, were characterized by various experimental analysis techniques such as infrared spectrometry (IR) and nuclear magnetic resonance (NMR). The thermal properties of synthesized liquid crystal require the use of DSC technique. Thermodynamic parameters such as enthalpies, partial solution molar entropy and infinite dilution, were determined for the liquid crystal-solvent system. The thermodynamic quantities show that these values depend on the number of carbon atoms of the CL phase terminal substituent. The transition temperatures obtained by gas chromatography are in good agreement with those found by DSC.
这项工作包括制备和研究一种新的基于液晶的气相色谱固定相。大多数具有液晶结构特征的合成化合物都含有芳香分子。此外,用具有液晶特征的异质分子代替这种类型的分子的工作很少。本研究提出了用1,3,4-恶二唑代替芳环合成具有液晶特征的新型分子偶氮酯的方法。制备了一种液晶并对其进行了表征。用反相色谱法研究了填充柱中正构烷烃的热力学特性。通过红外光谱(IR)和核磁共振(NMR)等实验分析技术对中间体产物以及所得到的中间产物进行了表征。合成液晶的热性能要求采用DSC技术。测定了液晶-溶剂体系的焓、部分溶液摩尔熵和无限稀释度等热力学参数。热力学量表明,这些值取决于CL相末端取代基的碳原子数。气相色谱法测定的转变温度与DSC法测定的结果吻合较好。
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引用次数: 0
A Review on the role of Capsaicin in Neuropathic Pain 辣椒素在神经性疼痛中的研究进展
Pub Date : 2022-11-14 DOI: 10.52711/0974-4150.2022.00084
A. Chaudhary, D. Arora, P. Devi
As we know, there is tremendous cases of neuropathic pain seen recently in the world. Due to the toxic effects of drugs used to reduce this severe dysfunction, one can always move towards the herbal products or substances available in nature. Nature has numerous drugs that can be used to cure even severe diseases. One of which is Capsaicin which is available in the Capsicum or pepper. This Capsaicin plays a vital role in the treatment of neuropathic pain. In this article, we will discuss the roles and importance of Capsaicin (Pepper) found in Capsicum in neuropathic pain.
正如我们所知,最近世界上出现了大量的神经性疼痛病例。由于用于减少这种严重功能障碍的药物的毒性作用,人们总是可以转向草药产品或自然界中可用的物质。大自然有许多药物可以用来治疗甚至严重的疾病。其中一种是辣椒素,它存在于辣椒或胡椒中。辣椒素在神经性疼痛的治疗中起着至关重要的作用。在本文中,我们将讨论辣椒中的辣椒素在神经性疼痛中的作用和重要性。
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引用次数: 0
The effect of single and hybrid nanofluids in the performance of Solar Water Heating System 单一和混合纳米流体对太阳能热水系统性能的影响
Pub Date : 2022-11-14 DOI: 10.52711/0974-4150.2022.00083
Y. Marif, Afak Benazzouz, B. Hebbal
In the present study, the feasibility of using single particle Cu and hybrid Cu/Al2O3 nanofluids as heat transfer fluids in a coupled solar parabolic trough collector-heat water storage tank for domestic absorption cooling systems. A computer program based on one dimensional implicit finite difference method and energy balance approach has been developed to investigate the behavior of the studied system under the real climate conditions of a typical summer day in Adrar city, Algeria. The simulation findings reveal that solar parabolic trough collector with small area of 6m² and storage tank of 0.3m3 can ensure higher storage tank temperature able to drive an absorption cooling machine. Solar system with hybrid nanofluid shows superior performance compared to single nanofluid and pure water. Furthermore, the effect of nanoparticle's volume fraction is evaluated. The heat storage tank temperature can attain starting operating chiller temperature more rapidly with small volume fraction equal to 0.2% in the case of Cu-Al2O3/Water hybrid nanofluid.
研究了单颗粒Cu和混合Cu/Al2O3纳米流体作为导热流体应用于家用吸收式冷却系统的太阳能抛物槽集热器-蓄热水箱的可行性。基于一维隐式有限差分法和能量平衡方法,开发了一个计算机程序来研究在阿尔及利亚Adrar市典型夏季的实际气候条件下所研究系统的行为。仿真结果表明,太阳能抛物面槽集热器的面积较小,为6m²,储罐面积为0.3m3,可以保证较高的储罐温度,从而驱动吸收式制冷机。与单一纳米流体和纯水相比,混合纳米流体的太阳能系统表现出更优越的性能。此外,还评价了纳米颗粒体积分数的影响。当Cu-Al2O3/水混合纳米流体体积分数小于0.2%时,储热罐温度可以更快地达到冷水机组启动运行温度。
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引用次数: 0
Modeling of Log Kow of a Series of PAHs using Computational Chemistry 多环芳烃测井曲线的计算化学建模
Pub Date : 2022-11-14 DOI: 10.52711/0974-4150.2022.00078
Fatiha Mebarki, Souhaila Meneceur, Abderrhmane Bouafia
The importance of Chemometrics Methods in Modeling (in QSAR analysis) of the mathematical model’s study of large datasets of molecules with huge numbers of physicochemical and structural parameters quantitative structure-Toxicity relationship (QSTR) are mainly based on multiple regression analysis in QSAR analysis The study of Least Square in deriving QSTR models for datasets of Quantitative Structure-Toxicity relationship on Log kow (Octanol-water partition coefficient) for 16 Hydrocarbons compounds has been using the software Hyperchem 6.3 for computing descriptors and MINITAB 16 for data modeling. A three -descriptors model [two electronics molecules’ descriptors (QSER descriptor), HOMO (is Highest occupied molecular orbital) and LUMO (Lowest unoccupied molecular orbital), one QSAR descriptor E_H (Hydration Energy) by Least Squares with correlation coefficient r=0.868, S=0.635, R2 = 75.4%, R2ajd=73.7% and Durbin-Watson statistic =1.85277 and graphical analysis by diagram of goodness of fit and line plot. The results statistical of new model after removing the aberrant compounds (Toxicity compounds) shows high Coefficient of correlation r=0.9581, S=0.4316, determination coefficient R2 =91. 8%, ajustemed R2ajd = 89.3%, Durbin-Watson statistic D=2.373, Three explanatory Variable model selected is robust and has good fitness. Two influential compounds detected and important the model and absence aberant compounds of the studied sample.
化学计量学方法在研究具有大量理化参数和结构参数的分子大数据集的数学模型(在QSAR分析中的重要性)中,定量结构-毒性关系(QSTR)的建立主要基于QSAR分析中的多元回归分析。最小二乘法在推导16种烃类logow(辛醇-水分配系数)定量结构-毒性关系数据集的QSTR模型中的研究化合物一直使用Hyperchem 6.3软件计算描述符和MINITAB 16进行数据建模。采用最小二乘法建立了两个电子分子描述子(QSER描述子)、HOMO(最高已占据分子轨道)和LUMO(最低未占据分子轨道)、一个QSAR描述子E_H(水合能)的三描述子模型,相关系数r=0.868, S=0.635, R2 = 75.4%, R2ajd=73.7%, Durbin-Watson统计量=1.85277,并采用拟合优度图和线形图进行图形分析。去除异常化合物(毒性化合物)后的新模型统计结果显示,相关系数r=0.9581, S=0.4316,决定系数R2 =91。8%,经校正R2ajd = 89.3%, Durbin-Watson统计量D=2.373,所选三解释变量模型稳健性好,具有良好的适应度。两种有影响的化合物检测和重要的模型和缺失的异常化合物的研究样品。
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引用次数: 0
The impact of pH value in the Phenolic content and Antioxidant potential of Medicinal plant extract pH值对药用植物提取物酚类物质含量及抗氧化能力的影响
Pub Date : 2022-10-01 DOI: 10.52711/0974-4150.2022.00059
Berra Djamila, Dia Ouahida, Laouini Salah Eddine, Menaceur Souheila
In this research, the aim was to investigate the influence of pH value in the extraction medium on the phytochemical composition and antioxidant activity of Artemisia herba-alba species used in traditional medicine. For this reason, two analytical methods were used (UV-visible spectroscopy, HPLC). Antioxidant properties of the extracts at different pH were estimated by two tests: total antioxidant capacity (TAC) and DPPH free radical scavenging capacity. The results of the evaluation of phenolic compounds showed that the aqueous extracts in a weak acid medium had a high percentage of phenol content, and the highest value for total phenol content was 90.759±1.267mg GAE/g. Whereas, the HPLC analysis indicated the presence of most of the standard phenolic compounds in the majority of the extracts. For antioxidant activity, the best antioxidants reported in extract at pH=6, with a semi-maximal inhibitory concentration (0.151±0,032mg/ml) and a total antioxidant capacity (TAC) of 66.840±0.241mg EAA/g, which indicates that it is effective antioxidant for therapeutic applications.
本研究旨在探讨提取培养基pH值对传统药用白蒿植物化学成分及抗氧化活性的影响。为此,采用了两种分析方法(紫外可见光谱法和高效液相色谱法)。通过总抗氧化能力(TAC)和清除DPPH自由基能力两项试验,对不同pH下提取物的抗氧化性能进行了评价。酚类化合物评价结果表明,在弱酸介质中提取的水提物酚含量较高,总酚含量最高为90.759±1.267mg GAE/g。而高效液相色谱分析表明,大多数提取物中存在大多数标准酚类化合物。在抗氧化活性方面,pH=6时提取物的抗氧化活性最好,半最大抑制浓度为0.151±0.032 mg/ml,总抗氧化能力(TAC)为66.840±0.241mg EAA/g,是一种有效的抗氧化剂。
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引用次数: 1
Structural and Binding energy of Aun+1 and PtAun (n =1-9) Clusters Aun+1和PtAun (n =1-9)簇的结构和结合能
Pub Date : 2022-10-01 DOI: 10.52711/0974-4150.2022.00061
Y. Benkrima, A. Souigat, Y. Chaouche, M. E. Soudani, Mohammed Seyf Eddine Bougoffa, N. Mahdadi
In the current paper, we present a systematic calculation based on the Density functional theory (DFT), which aims to highlight the potential effects of doping platinum Pt clusters and the new electronic and light structural characteristics of platinum-infused gold clusters Aun (n= 1-9), so that less energy clusters are selected from the rest of the isomers per cluster size. The most stable structures with the lowest 3D structures starting from n=6. The average length of the bonds between the atoms of each cluster and the binding energy of these clusters is calculated relative to their size. Structural characteristics were studied, discussed and compared with all calculated properties by Gradient Density Approximation (GGA) with the Local Density Approximation (LDA), also highlighted the intensity of calculated cases and comparison of Au2 cluster with PtAu that the grafting of Aun clusters platinum Pt, makes them have characteristics that distinguish them to be qualified in their use of chemical stimulation.
在本文中,我们基于密度泛函理论(DFT)提出了一个系统的计算,旨在突出掺杂铂铂铂簇的潜在影响以及铂注入金簇Aun (n= 1-9)的新的电子和轻结构特征,以便从剩余的每簇尺寸的异构体中选择更少的能量簇。从n=6开始,三维结构最低,结构最稳定。每个簇的原子之间的键的平均长度和这些簇的结合能被计算相对于它们的大小。通过梯度密度近似法(GGA)和局部密度近似法(LDA)对结构特征进行了研究、讨论,并与所有计算性质进行了比较,同时强调了Au2簇与PtAu的计算强度和比较,表明Au2簇铂铂铂的接枝使其具有区别于其他簇的特征,可以用于化学刺激。
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引用次数: 0
Fusidic Acid: A Therapeutic Review 夫西地酸:治疗回顾
Pub Date : 2022-10-01 DOI: 10.52711/0974-4150.2022.00066
Anshul Sharma, Keshav Dhiman, Kamya Goyal, V. Pandit, M. Ashawat, Shammy Jindal
Fusidic acid (FA), derived from the fungus Fusidium coccineum, is an antimicrobial agent that inhibits bacterial protein synthesis by preventing EF-G translocation. This review will provide information regarding the properties of FA, as well as studies on its clinical efficacy in skin and soft-tissue infections (SSTIs). FA has been used for treatment of infection caused by gram- positive microorganism. FA cream or ointment are clinically effective and shown minimum adverse reaction when used in SSTIs two or three times regularly. The analytical methods which describe the presence of FA in biological samples and pharmaceutical formulations are reviewed in this article. High-performance liquid chromatography has been widely used analytical method in the analysis of FA, as it can reduce the cost as well as time of analysis. This review also includes the information regarding the randomised trials which investigates the clinical efficacy of fusidic acid in dermatology in comparative trials that were discovered.
福西地酸(Fusidic acid, FA)是一种抗菌剂,来源于真菌球菌福西地酸,通过阻止EF-G易位抑制细菌蛋白质合成。本文将介绍FA的性质及其在皮肤和软组织感染(SSTIs)中的临床疗效。FA已被用于治疗革兰氏阳性微生物感染。FA乳膏或软膏在SSTIs中定期使用两到三次,临床效果良好,不良反应最小。本文综述了生物样品和制剂中FA的分析方法。高效液相色谱法由于可以降低分析成本和分析时间,已被广泛应用于FA的分析中。本综述还包括关于随机试验的信息,这些随机试验调查了在皮肤病学中发现的比较试验中夫西地酸的临床疗效。
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引用次数: 0
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Asian Journal of Research in Chemistry
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