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Computational study of substituent effect on the electronic properties of ferrocylidene acetophenones complexes 取代基对铁环二苯乙酮配合物电子性质影响的计算研究
Q3 Chemistry Pub Date : 2019-09-01 DOI: 10.33945/sami/ecc.2019.5.1
M. Rahimi, S. Jamehbozorgi, H. Chermette, R. Ghiasi, M. Kalhor
In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted compounds were determined. Ionization potential (IP), electron affinity, and reorganization energy values of these molecules were estimated. The thermodynamic parameters (free energy and enthalpy) of the oxidation reaction of the studied complexes were calculated. Also, a variation on the wavenumber of carbonyl group in both states was revealed. Correlations between the evaluated properties and Hammett's constant were explored.
本研究采用M06-2X杂化元交换相关泛函研究了取代基对铁环二苯乙酮配合物中性态和氧化态的电子、光谱和热力学参数的影响。确定了取代化合物的前沿轨道和最高已占据分子轨道与最低未占据分子轨道的间隙。估计了这些分子的电离势、电子亲和和重组能值。计算了所研究配合物氧化反应的热力学参数(自由能和焓)。此外,还发现了两种状态下羰基波数的变化。研究了评价的性质与Hammett常数之间的相关性。
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引用次数: 2
NiFe2O4 coated sand as a nano-adsorbent for removal of Pb (II) from aqueous solutions NiFe2O4包覆砂作为纳米吸附剂去除水溶液中的铅(II)
Q3 Chemistry Pub Date : 2019-09-01 DOI: 10.33945/sami/ecc.2019.5.8
Ehsan Fereydoun Asl, Fatemeh S. Mohseni‐Shahri, F. Moeinpour
In this study, NiFe 2 O 4 magnetic nanoparticles as an adsorbent for lead (Pb) removal were coated on sand particles. Adsorption studies were conducted to investigate the efficacy of contact time, pH, adsorbent dosage and initial lead ion concentration on the removal efficiency. To choose the most fitting kinetic model, the pseudo-first order and pseudo-second order models were compared and the most suitable kinetic model was selected by the pseudo-second order. Langmuir and Freundlich isotherms were evaluated and the most suitable isotherm was observed as the Freundlich model. In addition, the NiFe2O4 coated sand can simply be removed by an ordinary filtration process.
本研究将nife2o4磁性纳米颗粒包覆在砂粒上,作为去除铅的吸附剂。通过吸附实验考察了接触时间、pH、吸附剂投加量和初始铅离子浓度对铅离子去除率的影响。为了选择最合适的动力学模型,对拟一阶和拟二阶模型进行了比较,通过拟二阶模型选择了最合适的动力学模型。对Langmuir等温线和Freundlich等温线进行了评价,并观察到最合适的等温线作为Freundlich模型。此外,NiFe2O4包覆砂可以简单地通过普通过滤过程去除。
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引用次数: 3
Green synthesis of silver nanoparticles using (Eryngium Campestre) leaf extract 绿色合成纳米银纳米粒子使用(山羊奶)叶提取物
Q3 Chemistry Pub Date : 2019-09-01 DOI: 10.33945/sami/ecc.2019.5.4
M. Khodaie, N. Ghasemi, M. Ramezani
Biological synthesis of metallic nanoparticles is considered as a fast, eco-friendly, affordable and easily scalable technology. Also, the nanoparticles produced by plants are very stable. In this study, the focus is on the synthesis of silver nanoparticles using extract of eryngium campestre. The effective parameters such as concentration of silver nitrate, pH, temperature and time, size and morphology of the nanoparticles were investigated and controlled by (UV-Vis) spectroscopy in the range of 300-500 nm. Silver nanoparticles were synthesized under optimal conditions of 1 mM silver nitrate, pH=5, temperature= 50 °C and synthesis time of 100 minutes. Then, characterized by Fourier-transform infrared spectroscopy (FTIR), X-ray powder diffraction (XRD), Scanning electron microscope (SEM), Energy dispersive X-ray (EDX) analysis.
生物合成金属纳米颗粒被认为是一种快速、环保、经济且易于扩展的技术。此外,植物产生的纳米颗粒非常稳定。在本研究中,重点研究了利用羊角酸提取物合成纳米银的方法。利用紫外可见光谱技术在300 ~ 500 nm范围内对硝酸银的浓度、pH、温度和时间、纳米颗粒的大小和形貌等有效参数进行了研究和控制。在1 mM硝酸银、pH=5、温度= 50℃、合成时间为100 min的条件下合成纳米银。然后,通过傅里叶变换红外光谱(FTIR)、x射线粉末衍射(XRD)、扫描电子显微镜(SEM)、能量色散x射线(EDX)分析对其进行表征。
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引用次数: 4
Simultaneous determination of dopamine and uric acid using a glassy carbon paste electrode modified with copper- para red complex 用铜-对红络合物修饰的玻碳糊电极同时测定多巴胺和尿酸
Q3 Chemistry Pub Date : 2019-09-01 DOI: 10.33945/sami/ecc.2019.5.6
H. Shafiekhani, F. Mostaghni, N. Rad
A simple approach based on cyclic voltammetry (CV) was developed for the simultaneous determination of dopamine (DA) and uric acid (UA) in the presence of ascorbic acid (AA) using a modified glassy carbon paste electrode (GCPE). In the present study, analytical parameters were optimized and electrochemical performance of modified electrode was investigated. The calibration curves were obtained over the range of 15.97-157.98 μmol L-1 dopamine and 15.97-195.35 μmol L-1 uric acid. Detection limits of 12.38 μmol L-1 dopamine and 3 μmol L-1 uric acid were also obtained at pH 7.0. The modified electrode was used for practical application for the detection of dopamine and uric acid in the real samples of uric acid and dopamine injection, human serum and urine samples.
建立了一种基于循环伏安法(CV)的同时测定抗坏血酸(AA)存在下多巴胺(DA)和尿酸(UA)的方法,该方法采用改性玻碳糊电极(GCPE)。在本研究中,优化了分析参数,并对改性电极的电化学性能进行了研究。多巴胺和尿酸分别在15.97 ~ 157.98 μmol L-1和15.97 ~ 195.35 μmol L-1范围内得到校准曲线。在pH 7.0时,多巴胺和尿酸的检出限分别为12.38 μmol L-1和3 μmol L-1。将该改良电极用于实际应用,用于尿酸和多巴胺注射液、人血清和尿液样品中多巴胺和尿酸的检测。
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引用次数: 2
Molecular docking and druggability studies of terpenoid-derived metabolites from marine sponges as IL-17A inhibitors 海洋海绵萜类代谢产物作为IL-17A抑制剂的分子对接及药物作用研究
Q3 Chemistry Pub Date : 2019-09-01 DOI: 10.33945/sami/ecc.2019.5.2
Mostafa Khaledi, Hoda Ziyaee Qychan Atiq, N. Chamkouri, A. Mojaddami
In this study, physicochemical properties of 49 compounds extracted from anti-inflammatory sponge species with the aim of ADMET test and Lipinski rule of five have been determined. Fourteen compounds, which showed best results, were subjected to molecular docking studies with IL-17. Among these compounds, Four compounds with low binding energy were obtained. These compounds, namely, frondosins C, frondosins D, methylpourewate B and Cadlinolide C have shown promising ADMET properties and strong interactions in the active site of IL-17. The ROC curve with the acceptable area under the curve of 0.853 was used for validation of the docking protocol. If the efficacy of these compounds is proven by biochemical tests, these molecules will be potentially important inhibitors of IL-17A and used as basis for the further development of anti-inflammatory and anti-psoriasis agents.
本研究对从抗炎海绵中提取的49种化合物的理化性质进行了测定,目的是采用ADMET试验和Lipinski五法则。结果表明,有14个化合物与IL-17进行了分子对接研究。在这些化合物中,得到了4个低结合能的化合物。这些化合物,即frondosins C、frondosins D、methylpourewater B和Cadlinolide C已经显示出有希望的ADMET性质和在IL-17活性位点的强相互作用。采用曲线下可接受面积为0.853的ROC曲线对对接方案进行验证。如果这些化合物的功效通过生化试验得到证实,这些分子将成为IL-17A的潜在重要抑制剂,并作为进一步开发抗炎和抗牛皮癣药物的基础。
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引用次数: 3
Synthesis and anticancer evaluation of novel acenaphtho [1,2-e]-1,2,4- triazine derivatives 新型苊[1,2-e]-1,2,4-三嗪衍生物的合成及抗癌评价
Q3 Chemistry Pub Date : 2019-09-01 DOI: 10.33945/sami/ecc.2019.5.5
Somayeh, Adibi, Sedeh, Mohammad, Kazem, Mohammadi, Masood, Fereidoonnezhad, A. Javid
In this paper, we present the convenient syntheses of some new phenyl hydrazin derivatives 8 (a-h). For this purpose, condensation of thiosemicarbazide and acenaphtylene -9,10-quinone was performed to form acenaphtho[1,2-e]-1,2,4-triazine-9(8H)-thiones . Afterwards, the subsequent reaction with benzyl chloride derivatives was subjected to hydrazine and, then, the reaction was proceeded with different benzaldehyde derivatives to achieve 9-(phenyl imino hydrazin)-acenaphtho[1,2-e]-1,2,4-triazine derivatives (8a-h) in good yield. The cytotoxicity of the synthesized compounds was also studied against human cancer cell lines including breast (MCF-7), ovarian (SKOV3) and lung (A549) cell lines. Among them 8b, 8c and 8h showed moderate to good activity.
本文介绍了几种苯基肼衍生物8 (a-h)的简便合成方法。为此,硫代氨基脲与苊-9,10-醌缩合生成苊[1,2-e]-1,2,4-三嗪-9(8H)-硫酮。然后与氯化苄衍生物进行联氨反应,再与不同的苯甲醛衍生物进行反应,得到收率较高的9-(苯基亚氨基肼)-苊[1,2-e]-1,2,4-三嗪衍生物(8a-h)。研究了合成的化合物对乳腺癌(MCF-7)、卵巢癌(SKOV3)和肺癌(A549)等人癌细胞的细胞毒性。其中8b、8c和8h表现出中等至良好的活性。
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引用次数: 0
Electrospun polystyrene nanofiber adsorbent for solid phase extraction of phenol as its quinoid derivative from aqueous solutions 静电纺聚苯乙烯纳米纤维固相萃取水溶液中酚类衍生物的吸附剂
Q3 Chemistry Pub Date : 2019-09-01 DOI: 10.33945/sami/ecc.2019.5.7
S. Shariati, Elnaz Shahpanah, A. Bolouri, N. Hashemifard, F. Shariati
In the present study, polystyrene nanofibers (PS NFs) were synthesized by electrospinning method and used as adsorbents in solid phase extraction of phenol from aqueous solutions. Phenol was reacted with 4-aminoantipyrine (4-AAP) reagent in presence of potassium hexacyanoferrate (III). The coloured product was extracted by solid phase extraction using electrospun synthesized polystyrene nanofibers and determined by UV-Vis spectrophotometer. At certain conditions of electrospinning process, the variables affecting the solid phase extraction efficiency were studied and optimized. Under the optimized conditions, (sorbent mass: 0.025 g PS NF, sample flow rate: 2.5 mL min−1, eluent: acetone: NaOH 0.1 M (1:1 v/v)), the linear dynamic range (LDR) and limit of detection (LOD as 3 Sb/m) for extraction of phenol from 50 mL of aqueous solutions were determined as 15-2500 µg L-1 and 10 µg L-1, respectively. The precision (as RSD %) of the extraction method using the proposed adsorbent was lower than 7.6%. Finally, the applicability of the proposed method for the extraction of phenol from industrial aqueous samples was examined and satisfactory results were obtained.
采用静电纺丝法合成了聚苯乙烯纳米纤维,并将其作为固相萃取苯酚的吸附剂。在六氰高铁酸钾(III)存在下,苯酚与4-氨基安提比林(4-AAP)试剂反应,采用静电纺合成聚苯乙烯纳米纤维固相萃取法提取有色产物,紫外可见分光光度计测定。在一定的静电纺丝工艺条件下,对影响固相萃取效率的因素进行了研究和优化。在最佳条件下(吸附剂质量:0.025 g PS - NF,样品流速:2.5 mL min -1,洗脱液:丙酮:NaOH 0.1 M (1:1 v/v)),从50 mL水溶液中提取苯酚的线性动态范围(LDR)为15 ~ 2500µg L-1,检出限(LOD为3 Sb/ M)为10µg L-1。该吸附剂提取方法的精密度(RSD %)小于7.6%。最后,对该方法在工业水样中苯酚提取中的适用性进行了验证,取得了满意的结果。
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引用次数: 3
Selective trimethylsilylation of alcohols and phenols with hexamethyldisilazane catalyzed by LaCoO3 perovskite LaCoO3钙钛矿催化六甲基二矽氮烷选择性三甲基硅化醇和酚
Q3 Chemistry Pub Date : 2019-09-01 DOI: 10.33945/sami/ecc.2019.5.3
E. Mehdipour, E. Baharlouei, Z. Zarnegar
Trimethylsilylation of alcohols and phenols were carried out under solvent-free conditions with hexamethyldisilazane (HMDS) using LaCoO3 perovskite. LaCoO3 as an efficient catalyst accelerated this reaction under milder condition. The advantages of this method are evident regarding, easy separation, low cost and low catalyst loading, lack of pollution, easy work-up, and selective protection of primary and secondary alcohols.
在无溶剂条件下,用LaCoO3钙钛矿与六甲基二矽氮烷(HMDS)进行了醇类和酚类的三甲基硅基化反应。LaCoO3作为高效催化剂,在较温和的条件下加速了该反应。该方法具有分离方便、成本低、催化剂用量少、无污染、易处理、对仲醇有选择性保护等优点。
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引用次数: 1
An efficient facile and one-pot synthesis of 2-arylsubstituted benzimidazole derivatives using 1-methyl-3-(2-oxyethyl)-1H-imidazol-3-ium-borate sulfonic acid as a recyclable and highly efficient ionic liquid catalyst at green condition 以1-甲基-3-(2-氧乙基)- 1h -咪唑-3-硼酸盐磺酸为可回收高效离子液体催化剂,在绿色条件下快速一锅合成2-芳基取代苯并咪唑衍生物
Q3 Chemistry Pub Date : 2019-03-01 DOI: 10.33945/sami/ecc.2019.2.7
S. Sajjadifar, I. Amini, H. Jabbari, Omidali Pouralimardan, M. Fekri, K. Pal
1-Methyl-3-(2-oxyethyl)-1H-Imidazol-3-ium-Borate Sulfonic Acid ([MOEI]-BSA) was easily prepared and used as a new and highly efficient solid acid catalyst for the synthesis of benzimidazole derivatives with high isolated yields. Various substituted benzimidazoles were synthesized by a combination of o-phenylenediamines and aldehydes in the presence of [MOEI]-BSA with excellent yields in water and under a mild and green reaction conditions. This method is also applicable for precursors such as aromatic and unsaturated aldehydes and o-phenylenediamines. Addition of organic part to BSA and synthesis of [MOEI]-BSA as a new Bronsted acidic ionic liquid (BAIL) improved the efficiency of this catalyst. 1-Methyl-3-(2-oxyethyl)-1H-Imidazol-3-ium-Borate Sulfonic Acid ([MOEI]-BSA) was easily prepared and used as a new and highly efficient solid acid catalyst for the synthesis of benzimidazole derivatives with high isolated yields. Various substituted benzimidazoles were synthesized by a combination of o-phenylenediamines and aldehydes in the presence of [MOEI]-BSA with excellent yields in water and under a mild and green reaction conditions. This method is also applicable for precursors such as aromatic and unsaturated aldehydes and o-phenylenediamines. Addition of organic part to BSA and synthesis of [MOEI]-BSA as a new Bronsted acidic ionic liquid (BAIL) improved the efficiency of this catalyst.
1-甲基-3-(2-氧乙基)- 1h -咪唑-3-硼酸盐磺酸([MOEI]- bsa)是一种新型高效的固体酸催化剂,可用于合成苯并咪唑衍生物,分离收率高。以邻苯二胺和醛为原料,在[MOEI]-BSA存在下合成了多种取代苯并咪唑,反应条件温和环保,产率高。该方法也适用于芳香和不饱和醛、邻苯二胺等前体。在BSA中加入有机组分,合成[MOEI]-BSA作为新型Bronsted酸性离子液体(BAIL),提高了该催化剂的效率。1-甲基-3-(2-氧乙基)- 1h -咪唑-3-硼酸盐磺酸([MOEI]- bsa)是一种新型高效的固体酸催化剂,可用于合成苯并咪唑衍生物,分离收率高。以邻苯二胺和醛为原料,在[MOEI]-BSA存在下合成了多种取代苯并咪唑,反应条件温和环保,产率高。该方法也适用于芳香和不饱和醛、邻苯二胺等前体。在BSA中加入有机组分,合成[MOEI]-BSA作为新型Bronsted酸性离子液体(BAIL),提高了该催化剂的效率。
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引用次数: 3
Intravenous promethazine vs. diazepam to reduce symptoms of peripheral vertigo in emergency section: a double blind clinical trial 静脉注射异丙嗪与地西泮减轻急诊部周围性眩晕症状的双盲临床试验
Q3 Chemistry Pub Date : 2019-01-01 DOI: 10.33945/sami/ecc.2019.6.2
S. Hayati, R. Yazdani, S. Fallahi, Zivar Atashbar, Seyed, Ashkan Tabibzadeh Dezfuli
The present research aimed at comparing the effectiveness of promethazine and diazepam in patients suffering from acute peripheral vertigo. This is a double blind clinical trial with a sample of 154 patients visiting the emergency section of Shahid Mohammadi Hospital in Bandar Abbas in 2017-18. The participants were randomly divided into two groups of 77, one treated with intravenous promethazine (50 mg) and the other with intravenous Diazepam (10 mg). The severity of vertigo was measured qualitatively and quantitatively 20 minutes later in both groups. Participants were 46 (29.9%) male and 108 (70.1%) female visiting the emergency section of hospital. The mean score of vertigo severity in Promethazine group was 44.44±17.94 and that of Diazepam group was 2.49±+3.87. The severity scores before and after the treatment in promethazine group were respectively 7.75±1.59 and 2.72±1.93. The mean scores of vertigo severity before and after the treatment in promethazine group was -5.04+2.10 and in the diazepam group it was -3.83+3.09. The intergroup difference was statistically significant (p=.013). The results revealed that intravenous promethazine and diazepam applied 20 minutes after prescription are both effective in controlling the severity of vertigo. Considering the probability of occurrence of extrapyramidal side-effects it can be suggested that the infusion of this medication can be done slowly as it takes longer time. Meanwhile, vital signs should be precisely controlled.
本研究旨在比较异丙嗪和地西泮治疗急性周围性眩晕的疗效。这是一项双盲临床试验,样本为2017-18年在阿巴斯港沙希德·穆罕默德医院急诊科就诊的154名患者。参与者被随机分为两组,每组77人,一组静脉注射异丙嗪(50毫克),另一组静脉注射安定(10毫克)。20分钟后对两组眩晕程度进行定性和定量测量。在医院急诊科就诊的46名男性(29.9%)和108名女性(70.1%)。异丙嗪组眩晕严重程度平均评分为44.44±17.94分,地西泮组平均评分为2.49±+3.87分。异丙嗪组治疗前后严重程度评分分别为7.75±1.59和2.72±1.93。异丙嗪组治疗前后眩晕严重程度平均评分为-5.04+2.10,地西泮组治疗前后眩晕严重程度平均评分为-3.83+3.09。组间差异有统计学意义(p= 0.013)。结果显示,处方后20分钟静脉注射异丙嗪和地西泮均能有效控制眩晕的严重程度。考虑到发生锥体外系副作用的可能性,建议输液时间较长,可以缓慢进行。同时,要精确控制生命体征。
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引用次数: 0
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Eurasian Chemical Communications
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