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Geochemical survey of the Nyamyumba and Bugarama hot springs in the western province of Rwanda 卢旺达西部省 Nyamyumba 和 Bugarama 温泉的地球化学调查
Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.31-38.2487
Anzelim Eliwa Sunguti, T. Muhizi, J. Kibet, T. K. Kinyanjui
The focus of the current study was to investigate the presence of selected trace metals (Pb, Cd, Mn, Ni, and Cu) and to determine the major cation and anion levels in Nyamyumba and Bugarama hot springs in the Western Province of Rwanda. The trace metals were determined using micro plasma atomic emission spectroscopy. The mean Cu concentrations in Nyamyumba and Bugarama were found to be 0.1 mg/L and were within the permissible limits of the World Health Organization (WHO) for potable water. Similarly, Mn concentrations were within acceptable WHO limits with mean concentrations being 0.04±0.02 and 0.11±0.03 mg/L in Nyamyumba and Bugarama, respectively. The lead concentration was found to be above the WHO limits with mean results of 0.01±0.001 and 0.013±0.01 mg/L in Nyamyumba and Bugarama, respectively. The mean concentration of cadmium was 0.01 mg/L in both sampling sites, which is observed to be above the allowed WHO limit. Nickel, on the other hand, was found to be below the detection limit. The fluoride concentration was determined using the SPADNS Ultra Violet Spectroscopic (UV-VIS) method and its mean levels were found to be 1.07±0.05 and 0.85±0.07 mg/L in Nyamyumba and Bugarama, correspondingly, which is within the acceptable limit of the WHO. Due to the potential pollution trends identified in this study, it is recommended that biosorption remediation techniques be applied for potable and therapeutic water usage to reduce the levels of Pb and Cd, which can have serious etiological risks to both flora and fauna due to possible trace metal bioaccumulation.
本研究的重点是调查卢旺达西部省 Nyamyumba 和 Bugarama 温泉中某些痕量金属(铅、镉、锰、镍和铜)的含量,并确定主要阳离子和阴离子的含量。痕量金属采用微等离子体原子发射光谱法进行测定。发现 Nyamyumba 和 Bugarama 的平均铜浓度为 0.1 毫克/升,在世界卫生组织(WHO)规定的饮用水允许范围内。同样,Nyamyumba 和 Bugarama 的锰浓度也在世界卫生组织允许的范围内,平均浓度分别为 0.04±0.02 和 0.11±0.03 毫克/升。Nyamyumba 和 Bugarama 的铅浓度高于世界卫生组织的限值,平均值分别为 0.01±0.001 和 0.013±0.01 毫克/升。两个采样点的镉平均浓度均为 0.01 毫克/升,高于世卫组织允许的限值。而镍则低于检测限。使用 SPADNS 紫外光谱法(UV-VIS)测定了氟化物浓度,发现 Nyamyumba 和 Bugarama 的氟化物平均含量分别为 1.07±0.05 和 0.85±0.07 毫克/升,在世界卫生组织允许的范围内。鉴于本研究中发现的潜在污染趋势,建议在饮用水和治疗用水中采用生物吸附修复技术,以降低铅和镉的含量,因为微量金属的生物累积可能会对动植物造成严重的致病风险。
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引用次数: 0
Synthesis, crystal structure, and spectroscopic characterization of a new non-centrosymmetric compound, 1-(2-chloroquinolin-3-yl)-N-(4-fluorobenzyl)methanimine 一种新的非中心对称化合物 1-(2-氯喹啉-3-基)-N-(4-氟苄基)甲亚胺的合成、晶体结构和光谱特征
Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.25-30.2491
Maha Hachicha, R. Nasri, M. Zid, Hedi Mrabet
In this work, we report the synthesis and characterization of a new condensed aromatic heterocycle (1-(2-chloroquinolin-3-yl)-N-(4-fluorobenzyl)methanimine) useful in various fields, mainly in medicinal and therapeutic chemistry, with interesting biological properties. Characterization of the title compound was carried out by 1H, 13C, 19F nuclear magnetic resonance and X-ray diffraction techniques. The crystal structure reveals that title compound crystallizes in the monoclinic system and crystal data for C17H12ClFN2: monoclinic, space group P21 (no. 4), a = 7.2253(10) Å, b = 5.7720(10) Å, c = 17.105(2) Å, β = 95.338(10)°, V = 710.26(18) Å3, Z = 2, T = 298(2) K, μ(MoKα) = 0.274 mm-1, Dcalc = 1.397 g/cm3, 5010 reflections measured (4.784° ≤ 2Θ ≤ 54.324°), 3160 unique (Rint = 0.0501, Rsigma = 0.0506) which were used in all calculations. The final R1 was 0.0339 (I > 2σ(I)) and wR2 was 0.0907 (all data). The obtained molecular structure has an antiparallel arrangement of the molecular unit leading to a one-dimensional framework.
在这项工作中,我们报告了一种新的缩合芳香杂环(1-(2-氯喹啉-3-基)-N-(4-氟苄基)甲亚胺)的合成和表征,该化合物具有有趣的生物特性,可用于多个领域,主要是医药和治疗化学。利用 1H、13C、19F 核磁共振和 X 射线衍射技术对标题化合物进行了表征。晶体结构显示,标题化合物在单斜体系中结晶,C17H12ClFN2 的晶体数据为:单斜,空间群 P21(4 号),a = 7.2253(10) Å,b = 5.7720(10) Å,c = 17.105(2) Å,β = 95.338(10)°, V = 710.26(18) Å3, Z = 2, T = 298(2) K, μ(MoKα) = 0.274 mm-1, Dcalc = 1.397 g/cm3, 测量到 5010 个反射 (4.784° ≤ 2Θ ≤ 54.324°), 3160 个唯一 (Rint = 0.0501, Rsigma = 0.0506) 被用于所有计算。最终 R1 为 0.0339(I > 2σ(I)),wR2 为 0.0907(所有数据)。所获得的分子结构具有反平行排列的分子单元,从而形成了一个一维框架。
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引用次数: 0
Investigation of the antioxidant properties of Persea americana seed flour altered by the fermentation process with Lactobacillus plantarum 通过植物乳杆菌发酵过程改变珍珠籽粉抗氧化特性的研究
Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.74-78.2508
Polegodage Dilushi Sureka Ruwan Kumari, R. Amarakoon, Madushan Dhammika Gunarathna
This study aims to investigate the effect of Lactobacillus plantarum fermentation on the antioxidant potential of Persea americana seed flour. The half-maximal inhibitory concentration (IC50) value of avocado seed flour after fermentation for 24, 48, and 72 h was compared with the unfermented avocado seed flour using the measurement of free radical scavenging activity of 2,2-diphenyl-1-picrylhydrazyl (DPPH). Additionally, the change in pH value was measured to confirm the continuous fermentation process within the desired period. The results for the DPPH assay for unfermented, 24, 48, and 72 h fermented avocado seed flour were 61.5±0.71, 51.18±0.10, 46.00±0.21, 43.73±0.21 µg/mL, respectively, which indicated a significant increase (p < 0.05) of IC50 values of avocado seed flour with the fermentation. Furthermore, with the fermentation period, there was a significant decrease in the pH value for the 72-hour fermented sample (4.15±0.03) compared to the unfermented sample (6.81±0.04). These results supported avocado seed as an important by-product source for the further development of health-promoting products, by confirming the increased antioxidant capacity of avocado seed flour after fermentation.
本研究旨在探讨植物乳杆菌发酵对酪梨籽粉抗氧化潜力的影响。通过测量 2,2-二苯基-1-苦基肼(DPPH)的自由基清除活性,比较了发酵 24、48 和 72 小时后的牛油果籽粉与未发酵牛油果籽粉的半最大抑制浓度(IC50)值。此外,还测量了 pH 值的变化,以确认发酵过程是否在预期时间内持续进行。未发酵、发酵 24、48 和 72 小时的牛油果籽粉的 DPPH 检测结果分别为 61.5±0.71、51.18±0.10、46.00±0.21、43.73±0.21 µg/mL,这表明牛油果籽粉的 IC50 值随着发酵的进行显著增加(p < 0.05)。此外,随着发酵时间的延长,72 小时发酵样品的 pH 值(4.15±0.03)比未发酵样品的 pH 值(6.81±0.04)显著降低。这些结果证实了发酵后牛油果籽粉的抗氧化能力增强,从而支持了牛油果籽作为一种重要的副产品来源,用于进一步开发促进健康的产品。
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引用次数: 0
Comparative study of 4-((4-aminophenyl)diazenyl)-2-((2-phenylhydrazono)methyl)phenol and N-(4-((4-hydroxy-3-((2-phenylhydrazono)methyl)phenyl)diazenyl)phenyl)acetamide - DFT method 4-((4-氨基苯基)偶氮)-2-((2-苯肼)甲基)苯酚和 N-(4-((4-羟基-3-((2-苯肼)甲基)苯基)偶氮)苯基)乙酰胺的比较研究 - DFT 方法
Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.50-70.2498
Richard Rajkumar Siluvairaj, Vallal Perumal Govindasamy, Rajarajan Govindasamy, Periyanayagasamy Vanathu Chinnappan, Thanikachalam Venugopal
Theoretical calculation of 4-((4-aminophenyl)diazenyl)-2-((2-phenylhydrazono)methyl) phenol (1) and N-(4-((4-hydroxy-3-((2-phenylhydrazono)methyl)phenyl)diazenyl)phenyl) acetamide (2) was studied by DFT/B3LYP/6-311+G(d,p) basis set. The calculated values of geometric structural parameters, Fourier transform infrared spectral data, highest occupied molecular orbital and lowest unoccupied molecular orbital, natural bond orbital, nucleus-independent chemical shifts, Fukui function, polarizability, hyperpolarizability, and UV data of compounds 1 and 2 clearly indicate that substitution of the amino group alters the physical properties of compound 2. The nucleus-independent chemical shift values of the amino-substituted phenyl ring reduces the aromatic character due to the lone pair electron on nitrogen involved in inductive and conjunction effects, as well as due to OH, NH2 and OH, NHCOCH3 in compounds 1 and 2, respectively. The effect of the solvent on different parameters was studied, and it was found that increasing the dielectric constant increased the parameter studied. The stability and planarity of the molecule’s effects on dipole moment, energy, polarizability, and hyperpolarizability were studied extensively.
采用 DFT/B3LYP/6-311+G(d,p) 基集对 4-((4-氨基苯基)偶氮基)-2-((2-苯肼基)甲基)苯酚 (1) 和 N-(4-((4-羟基-3-((2-苯肼基)甲基)苯基)偶氮基)苯基)乙酰胺 (2) 进行了理论计算。化合物 1 和 2 的几何结构参数、傅立叶变换红外光谱数据、最高占位分子轨道和最低未占位分子轨道、天然键轨道、核无关化学位移、Fukui 函数、极化率、超极化率和紫外数据的计算值清楚地表明,氨基的取代改变了化合物 2 的物理性质。在化合物 1 和 2 中,由于氮上的孤对电子参与了感应效应和结合效应,以及由于 OH、NH2 和 OH、NHCOCH3 的作用,氨基取代的苯基环的核无关化学位移值降低了芳香特性。研究了溶剂对不同参数的影响,发现增加介电常数会增加所研究的参数。还广泛研究了分子的稳定性和平面性对偶极矩、能量、极化性和超极化性的影响。
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引用次数: 0
Ethnobotanical survey and biological activities of plants used for cancer treatment in traditional Senegalese medicine 塞内加尔传统医学中用于治疗癌症的植物的民族植物学调查和生物活性
Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.17-24.2501
Khadidiatou Thiam, Fathi Emhemmed, A. Diop, D. Julien-David, Minjie Zhao, Sarr Serigne Omar, B. Ndiaye, Yerim Mbagnick Diop, Eric Marchionni
Female breast cancer is known to be one of the leading causes of death in Senegal. In Senegal, the absence of a national cancer control program, the lack of specialized infrastructure and qualified human resources and the exorbitant cost of care have contributed to the extensive use of traditional medecine, particularly in rural areas. This study aims to inventory the medicinal plants used by these healers and to assess the cytotoxic and antioxidant activities of the most widely used one. Data on healers and their use practices and information on plants were collected through the administration of a structured questionnaire. Based on their citation frequencies during the survey, Antiaris Africana Engler, Hymenocardia Acida Tul. and Halouf Halal (local name) were selected for chemical and biological studies. Their hydroalcoholic extracts were analyzed in terms of antioxidant capacity and cytotoxic effects, again, in the human cancer cell line. The study revealed a total of 65 medicinal plants belonging to 35 different families. The plant parts used by traditional healers are leaves (63.89%), roots (11.11%), bark (15.28%), fruits (2.78%), and others (6.94%). Generally, herbal medicine is prepared as a powder and mixed with water by maceration (55.38%) and administered orally. A. Africana ranked first with a citation frequency of 5.7% and its hydroalcoholic extract had the highest antioxidant activity in TEAC (6533.64±7 μmol ET/g dry plant) and in ORAC (3745.17±4.8 μmol ET/g dry plant) followed by H. Acida in TEAC (3115.6±145 μmol ET/g dry plant) and in ORAC (4105.29±872 μmol ET/g dry plant). The hydroalcoholic extract of A. Africana exhibited the highest cytotoxic activity in MCF-7 (Human mammary) and THP-1 (Human acute monocytic leukemia cell line) but had low activity against HTC-116 (Human carcinoma colorectal) and A-375 (Human skin malignant melanoma). The percentages of proapoptotic cells were, respectively, 68.85±6.22, 58.1±1.90 and 48.58±1.4%. These results provide scientific support for the traditional use of medicinal plants in cancer treatment and constitute a database for biological screening to isolate cytotoxic plant-based molecules.
众所周知,女性乳腺癌是导致塞内加尔人死亡的主要原因之一。在塞内加尔,由于缺乏国家癌症控制计划、专业基础设施和合格的人力资源,以及高昂的医疗费用,导致传统医学被广泛使用,尤其是在农村地区。本研究旨在盘点这些医者使用的药用植物,并评估最广泛使用的药用植物的细胞毒性和抗氧化活性。通过发放结构化问卷,收集了有关医士及其使用方法的数据以及有关植物的信息。根据调查期间的引用频率,选择了 Antiaris Africana Engler、Hymenocardia Acida Tul.和 Halouf Halal(当地名称)进行化学和生物研究。研究再次分析了它们的水醇提取物在人类癌细胞系中的抗氧化能力和细胞毒性作用。研究结果显示,共有 65 种药用植物隶属于 35 个不同的科。传统医学家使用的植物部位包括叶(63.89%)、根(11.11%)、树皮(15.28%)、果实(2.78%)和其他(6.94%)。一般情况下,草药通过浸泡(55.38%)制成粉末并与水混合后口服。A.Africana以5.7%的引用率位居第一,其水醇提取物的抗氧化活性在TEAC(6533.64±7 μmol ET/g干燥植株)和ORAC(3745.17±4.8 μmol ET/g干燥植株)中最高,其次是H. Acida的TEAC(3115.6±145 μmol ET/g干燥植株)和ORAC(4105.29±872 μmol ET/g干燥植株)。非洲杉的水醇提取物对 MCF-7(人乳腺癌)和 THP-1(人急性单核细胞白血病细胞系)的细胞毒活性最高,但对 HTC-116(人结直肠癌)和 A-375(人皮肤恶性黑色素瘤)的活性较低。促凋亡细胞的百分比分别为 68.85±6.22%、58.1±1.90% 和 48.58±1.4%。这些结果为传统上利用药用植物治疗癌症提供了科学依据,并为生物筛选分离细胞毒性植物分子提供了数据库。
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引用次数: 0
Facile Heck coupling synthesis and characterization of a novel tris(4-(pyridine-4-vinyl)phenyl)methylsilane tridentate core 新型三(4-(吡啶-4-乙烯基)苯基)甲基硅烷三叉核的简便赫克偶联合成与表征
Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.71-73.2505
O. S. Bull, Chioma Don-Lawson
Aromatic rigid ligands with carboxylate, phosphate, or pyridyl terminals are highly important today for application in the manufacturing of metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and other supramolecular structures. Aromatic rigid ligands give rigidity to MOFs and COFs materials. In addition, building units are important in that their judicious selection can result in a 2-D or 3-D framework with moderate or high surface area. Most aromatic linkers are based on carbon centres which are associated with a negative impact on the environment. However, in contrast, silicon-based centres are scarce and benign to the environment, even though they can be prepared facilely via metathesis. Here, we report the facile preparation of a new tris (4-(pyridine-4-vinyl)phenyl) methylsilane using the classical Heck coupling reaction. The bridging ligand was synthesized via the standard Heck coupling of 4-vinylpyridine with tris(4-bromophenyl)(methyl)silane.
目前,具有羧酸根、磷酸根或吡啶基末端的芳香族刚性配体在制造金属有机框架(MOFs)、共价有机框架(COFs)和其他超分子结构中的应用非常重要。芳香族刚性配体赋予 MOFs 和 COFs 材料刚性。此外,构建单元也很重要,因为合理选择构建单元可以形成具有中等或高表面积的二维或三维框架。大多数芳香族连接体以碳中心为基础,而碳中心对环境有负面影响。与此相反,硅基中心非常稀缺,而且对环境无害,尽管它们可以通过复分解反应轻松制备。在此,我们报告了利用经典的赫克偶联反应轻松制备新型三(4-(吡啶-4-乙烯基)苯基)甲基硅烷的过程。桥接配体是通过 4-乙烯基吡啶与三(4-溴苯基)(甲基)硅烷的标准 Heck 偶联反应合成的。
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引用次数: 0
Effect of air pollution on plant life in the city of Chittagong, Bangladesh 空气污染对孟加拉国吉大港市植物生命的影响
Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.79-86.2511
A.N.M. Jubaer, Mohammed Khorshed Ali, Saiyed Mahmud Tanvir Hassan, Md.Shahidul Islam, Muhammad Mahabub Alam, Sajia Islam, Mohammad Zahirul Islam Talukder, Rubayat Tahrim Sourav
Bangladesh faces a serious problem with air pollution, which has a negative impact on human health and tree health. Leaf damage, slow development, and decreased photosynthetic activity are just a few of the harmful effects on trees that have been linked to high concentrations of pollutants such as particulate matter, sulfur dioxide, and nitrogen oxides. These consequences affect the aesthetic value of green spaces in addition to interfering with the functions of the ecosystem that trees offer, such as air filtration and carbon sequestration. Given the seriousness of the problem, the present study plan was implemented to evaluate the amount of pollutants such as SOx, NOx, O3, hydrocarbons, particulate matter 2.5, particulate matter 10 and suspended particulate matter in the air in several urban areas of Chittagong and to evaluate the amount of chlorophyll from the leaves of affected and without affected leaves so that it may understand how the photosynthesis process of plants is interrupted by air pollution. 2 Number Gate Circle, Akbarsha Lane Circle, Alongkar Mor Bus Stop, Barik Building Circle, BDR Field Circle, Halishahar Access Road, Artillery Center-North Halishahar, Bangladesh Forest Research Institute and CRB Circle were selected as sampling location based on their heavy traffic and crowdedness. For the analysis of chlorophyll, each plant leaves were collected in three sections such as unaffected, slightly affected, and affected for comparison. The data studied showed that the most polluted zone with particulate matter had a lower chlorophyll concentration in the surrounding tree leaves. This can indicate that particulate matter can hinder photosynthesis reactions.
孟加拉国面临着严重的空气污染问题,这对人类健康和树木健康都有负面影响。颗粒物、二氧化硫和氮氧化物等高浓度污染物对树木造成的有害影响包括:叶片受损、发育缓慢、光合作用减弱等。这些后果除了影响绿地的美学价值外,还干扰了树木所提供的生态系统功能,如空气过滤和碳封存。鉴于问题的严重性,本研究计划对吉大港多个城区空气中的二氧化硫、氮氧化物、臭氧、碳氢化合物、颗粒物 2.5、颗粒物 10 和悬浮颗粒物等污染物的含量进行评估,并对受影响和未受影响树叶的叶绿素含量进行评估,从而了解空气污染如何干扰植物的光合作用过程。2 号门圆环、Akbarsha Lane 圆环、Alongkar Mor 公共汽车站、Barik Building 圆环、BDR Field 圆环、Halishahar 通路、Artillery Center-North Halishahar、孟加拉国森林研究所和 CRB 圆环因交通繁忙和拥挤而被选为采样地点。为了分析叶绿素,每株植物的叶片都被收集成三个部分,如未受影响、轻微受影响和受影响,以便进行比较。研究数据显示,颗粒物污染最严重的区域,周围树叶的叶绿素浓度较低。这表明颗粒物质会阻碍光合作用反应。
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引用次数: 0
Synthesis and structural depiction of the isomeric benzimidazole pair and its in-silico anti-SARS-CoV-2 activities 苯并咪唑对异构体的合成、结构描述及其体内抗 SARS-CoV-2 活性
Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.39-49.2483
Ananya Debnath, Shreya Mahato, A. De, H. Verma, O. Silakari, Bhaskar Biswas
The present work presents a straightforward synthesis, spectroscopic and structural depiction, and in silico anti-SARS-CoV-2 activity of an isomeric monosubstituted benzimidazole pair, 2-(1H-benzo[d]imidazol-2-yl)-6-methoxyphenol (L1O) and 4-(1H-benzo[d]imidazol-2-yl)-2-methoxyphenol (L1P). The derivatives were synthesized by a coupling of aromatic aldehydes and o-phenylenediamine in ethanol under reflux. Different spectroscopic methods and X-ray structural analysis were employed to characterize the compounds. The crystal structure of L1O reveals that the o-vanillin substituted benzimidazole compound crystallizes in a monoclinic system and adopts a planar geometry. In silico anti-SARS-CoV-2 proficiencies of synthetic derivatives were evaluated against the main protease (Mpro) and nonstructural proteins (nsp2 and nsp7) of SARS-CoV-2. Molecular docking reveals the binding scores for the L1O-Mpro, L1O-nsp2 and L1O-nsp7 complexes as -11.31, -6.06 and -8.13 kcal/mol, respectively, while the binding scores for the L1P-Mpro, L1P-nsp2 and L1P-nsp7 complexes as -10.62, -5.09 and -6.91 kcal/mol, respectively, attributing the excellent conformational stability for both the isomeric benzimidazole derivatives.
本研究介绍了 2-(1H-苯并[d]咪唑-2-基)-6-甲氧基苯酚(L1O)和 4-(1H-苯并[d]咪唑-2-基)-2-甲氧基苯酚(L1P)这对异构单取代苯并咪唑的直接合成、光谱和结构描述,以及在硅学中的抗 SARS-CoV-2 活性。这些衍生物是通过芳香醛和邻苯二胺在乙醇中回流偶联合成的。化合物的表征采用了不同的光谱方法和 X 射线结构分析。L1O 的晶体结构显示,邻香兰素取代的苯并咪唑化合物在单斜体系中结晶,呈平面几何形状。针对 SARS-CoV-2 的主要蛋白酶(Mpro)和非结构蛋白(nsp2 和 nsp7),对合成衍生物的抗 SARS-CoV-2 能力进行了硅学评估。分子对接显示,L1O-Mpro、L1O-nsp2 和 L1O-nsp7 复合物的结合分数分别为 -11.31、-6.06 和 -8.13kcal/mol,而 L1P-Mpro、L1P-nsp2 和 L1P-nsp7 复合物的结合分数分别为 -10.62、-5.09 和 -6.91kcal/mol,这说明这两种异构体苯并咪唑衍生物具有极佳的构象稳定性。
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引用次数: 0
4-Carboxyanilinium dihydrogen phosphate monohydrate, an organophosphate adducts of 4-amino benzoic acid: Structural, vibrational, thermal, and computational studies 4-氨基苯甲酸的有机磷加合物--4-羧基苯胺磷酸二氢酯一水合物:结构、振动、热和计算研究
Pub Date : 2024-03-31 DOI: 10.5155/eurjchem.15.1.1-16.2484
Lata Panicker
4-Carboxyanilinium dihydrogen phosphate monohydrate (4-CAH2PO4·H2O), an organophosphate adduct, was synthesized and characterized by single-crystal X-ray diffraction, Fourier transform infrared (FTIR), Differential scanning calorimetry (DSC) and computational analysis performed using CrystalExplorer 21, Gaussian 09W and Multiwfn 3.7 software. The complex 4-CAH2PO4·H2O crystallized in the triclinic space group, P-1, with two molecules each of 4-carboxyanilinium (4-CA) cations, H2PO4– anions, and water, respectively, in an asymmetric unit. Crystal data for C7H12NO7P: triclinic, space group P-1, a = 8.5238(2) Å, b = 8.9068(2) Å, c = 14.4976(4) Å, α = 106.456(2)°, β = 90.195(2)°, γ = 92.811(2)°, V = 1054.13(5) Å3, Z = 4, T = 293 K, μ(Cu Kα) = 2.587 mm-1, Dcalc = 1.595 g/cm3, 18182 reflections measured (6.358° ≤ 2Θ ≤ 146.396°), 4149 unique (Rint = 0.1018, Rsigma = 0.0521) which were used in all calculations. The final R1 was 0.0584 (I > 2σ(I)) and wR2 was 0.1712 (all data). The organic layer containing 4-CA cations and the inorganic layer containing phosphate anions and water molecules in 4-CAH2PO4·H2O crystals are connected through a three-dimensional network of strong charge-assisted N–H···O and C-OH···O hydrogen bonds. The fingerprint plot of 4-CAH2PO4·H2O obtained indicated that the most prominent interaction corresponds to the short O···H contact, followed by the H···H and H···C contacts. The intermolecular interaction topology of 4-CAH2PO4·H2O has been quantitatively analyzed. The 4-CAH2PO4·H2O complex was optimized by density functional theory (DFT) with B3LYP/6-31G basis set and the theoretical IR vibrational spectra determined. The noncovalent interaction (NCI) and quantum theory of the atom in the molecule (QTAIM) analysis were done using Multiwfn 3.7 software. 4-CAH2PO4·H2O complex structure and its computational analysis are also compared with that of 4-carboxyanilinium dihydrogen phosphate (4-CAH2PO4).
通过单晶 X 射线衍射、傅立叶变换红外(FTIR)、差示扫描量热法(DSC)以及使用 CrystalExplorer 21、Gaussian 09W 和 Multiwfn 3.7 软件进行的计算分析,合成了一种有机磷加合物--4-羧基苯胺磷酸二氢酯(4-CAH2PO4-H2O)。4-CAH2PO4-H2O 复合物在三linic 空间群 P-1 中结晶,在一个不对称单元中分别含有两个分子的 4-羧基苯胺(4-CA)阳离子、H2PO4- 阴离子和水。C7H12NO7P 的晶体数据:三棱体,空间群 P-1,a = 8.5238(2) Å,b = 8.9068(2) Å,c = 14.4976(4) Å,α = 106.456(2)° , β = 90.195(2)° , γ = 92.811(2)° , V = 1054.13(5) Å3, Z = 4, T = 293 K, μ(Cu Kα) = 2.587 mm-1, Dcalc = 1.595 g/cm3, 测量到 18182 个反射 (6.358° ≤ 2Θ ≤ 146.396°),4149 个唯一反射 (Rint = 0.1018, Rsigma = 0.0521) 被用于所有计算。最终 R1 为 0.0584(I > 2σ(I)),wR2 为 0.1712(所有数据)。4-CAH2PO4-H2O 晶体中含有 4-CA 阳离子的有机层与含有磷酸阴离子和水分子的无机层通过强电荷辅助 N-H-O 和 C-OH-O 氢键的三维网络连接在一起。4-CAH2PO4-H2O 的指纹图显示,最突出的相互作用是短的 O-H 接触,其次是 H-H 接触和 H-C 接触。对 4-CAH2PO4-H2O 分子间相互作用拓扑进行了定量分析。采用密度泛函理论(DFT)和 B3LYP/6-31G 基集对 4-CAH2PO4-H2O 复合物进行了优化,并测定了其理论红外振动光谱。使用 Multiwfn 3.7 软件进行了非共价相互作用(NCI)和分子中原子的量子理论(QTAIM)分析。4-CAH2PO4-H2O 复合物结构及其计算分析还与 4-羧基苯胺二氢磷酸酯(4-CAH2PO4)进行了比较。
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引用次数: 0
Design, synthesis, spectral analysis, and biological evaluation of Schiff bases with a 1,3,4-thiadiazole moiety as an effective inhibitor against bacterial and fungal strains 设计、合成、光谱分析和生物学评价可有效抑制细菌和真菌菌株的 1,3,4-噻二唑分子席夫碱
Pub Date : 2023-12-31 DOI: 10.5155/eurjchem.14.4.466-472.2468
Sajid Ajit Malak, J. Rajput, Mustakim Sharif
Many distinct natural and pharmaceutical items include the well-known heterocyclic nucleus 1,3,4-thiadiazole. Ten Schiff bases of 1,3,4-thiadiazole derivatives have been synthesized using equimolar amounts of 5-styryl-1,3,4-thiadiazol-2-amine and substituted acetophenones in the catalytic amount of ethanol. The synthesized derivatives of Schiff's bases were characterized by FT-IR, 1H NMR, 13C NMR, and mass spectroscopy. The 1,3,4-thiadiazole Schiff’s bases (RM-1 to RM-10) were tested for their in vitro antimicrobial activity against Pseudomonas aeruginosa, Escherichia coli, Bacillus subtilis, Aspergillus niger, Aspergillus fumigatus, Aspergillus flavus using the disc diffusion method. The 1,3,4-thiadiazole Schiff bases showed strong antibacterial activity against bacterial and fungal species, however, their activity was noticeably less effective than that of the evaluated conventional antibiotics.
许多与众不同的天然和医药产品都包含众所周知的杂环核 1,3,4-噻二唑。本研究使用等摩尔量的 5-苯乙烯基-1,3,4-噻二唑-2-胺和取代的苯乙酮在乙醇的催化下合成了十种 1,3,4-噻二唑衍生物的希夫碱。合成的希夫碱衍生物通过傅立叶变换红外光谱、1H NMR、13C NMR 和质谱进行了表征。采用碟片扩散法测试了 1,3,4-噻二唑席夫碱(RM-1 至 RM-10)对铜绿假单胞菌、大肠杆菌、枯草芽孢杆菌、黑曲霉、烟曲霉和黄曲霉的体外抗菌活性。1,3,4-噻二唑席夫碱对细菌和真菌具有很强的抗菌活性,但其活性明显低于所评估的传统抗生素。
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引用次数: 0
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European Journal of Chemistry
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