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In silico ADMET, molecular docking study, and nano Sb2O3-catalyzed microwave-mediated synthesis of new α-aminophosphonates as potential anti-diabetic agents 在硅ADMET,分子对接研究,和纳米sb2o3催化微波介导合成新的α-氨基膦酸盐作为潜在的抗糖尿病药物
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0023
Shaik Mohammad Altaff, T. R. Rajeswari, C. Subramanyam
Abstract An efficient and greener method is developed for the synthesis of α-aminophosphonates via Kabachnik–Fields reaction in solvent free condition using microwave irradiation technique. For all of the compounds, an in silico ADMET and molecular docking study was conducted to get insight on the drug likeliness behavior as well as their ability to block the enzyme α-amylase. The compounds with significant binding affinity and significant pharmacokinetic characteristics were produced. The newly produced compounds were spectroscopically analyzed to confirm their structure, and in vitro α-amylase inhibitory activity was also tested for all of them. The compounds 8j (half-maximal inhibitory concentration (IC50), 100.5 ± 0.2 μg·mL−1) showed better inhibitory activity than the reference drug, acarbose. The compounds 8d (IC50, 108.6 ± 0.2 μg·mL−1), 8g (IC50, 110.9 ± 0.3 μg·mL−1), 8h (IC50, 115.0 ± 0.1 μg·mL−1), and 8f (IC50, 118.9 ± 0.2 μg·mL−1) have been reported to exhibit significant inhibition toward the target enzyme. All the leftover compounds displayed modest to excellent inhibition through IC50 values in the range from 122.3 ± 0.3 to 154.3 ± 0.6 μg·mL−1 while comparing with the reference drug, Acarbose (IC50, 103.2 ± 0.7 μg·mL−1). The results disclosed that the majority of these compounds exhibit significant α-amylase inhibitory activity.
摘要:研究了一种在无溶剂条件下利用微波辐射技术通过卡巴尼克场反应合成α-氨基膦酸盐的高效、绿色方法。对于所有化合物,进行了ADMET和分子对接研究,以深入了解药物可能性行为以及它们阻断α-淀粉酶的能力。合成的化合物具有显著的结合亲和力和显著的药代动力学特征。对新合成的化合物进行了光谱分析,确定了它们的结构,并对它们的α-淀粉酶体外抑制活性进行了测试。化合物8j(半最大抑制浓度(IC50)为100.5±0.2 μg·mL−1)的抑制活性优于对照药物阿卡波糖。化合物8d (IC50, 108.6±0.2 μg·mL−1)、8g (IC50, 110.9±0.3 μg·mL−1)、8h (IC50, 115.0±0.1 μg·mL−1)和8f (IC50, 118.9±0.2 μg·mL−1)对靶酶有明显的抑制作用。与对照药物阿卡波糖(IC50为103.2±0.7 μg·mL - 1)相比,剩余化合物的IC50值在122.3±0.3 ~ 154.3±0.6 μg·mL - 1之间,表现出中等至优异的抑制效果。结果表明,这些化合物大部分具有明显的α-淀粉酶抑制活性。
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引用次数: 0
On computation of the reduced reverse degree and neighbourhood degree sum-based topological indices for metal-organic frameworks 金属有机框架拓扑指数的约简逆度和邻域度和的计算
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0009
V. Ravi, Kalyani Desikan
Abstract Metal-organic frameworks (MOFs) are permeable substances with a high porosity volume, excellent chemical stability, and a distinctive shape created by strong interactions between metal ions and organic ligands. Work on the synthesis, structures, and properties of numerous MOFs demonstrates their usefulness in a variety of applications, including energy storage devices with good electrode materials, gas storage, heterogeneous catalysis, and chemical assessment. The physico-chemical characteristics of the chemical compounds in the underlying molecular graph or structure are predicted by a topological index, which is a numerical invariant. In this article, we look at two different metal-organic frameworks in terms of the number of layers, as well as metal and organic ligands. We compute the reduced reverse degree-based topological indices and some closed neighbourhood degree sum-based topological indices for these frameworks.
摘要金属-有机骨架(MOFs)是一种可渗透的物质,具有高孔隙率、优异的化学稳定性和由金属离子和有机配体之间的强烈相互作用产生的独特形状。对多种MOFs的合成、结构和性能的研究表明,它们在各种应用中都很有用,包括具有良好电极材料的储能装置、气体储存、多相催化和化学评估。基础分子图或结构中化合物的物理化学特性是通过拓扑指数预测的,拓扑指数是数值不变量。在这篇文章中,我们从层数以及金属和有机配体的角度来研究两种不同的金属有机框架。我们计算了这些框架的约简的基于逆度的拓扑指数和一些基于闭邻域度和的拓扑指数。
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引用次数: 3
Comparative toxic effect of bulk zinc oxide (ZnO) and ZnO nanoparticles on human red blood cells 散装氧化锌(ZnO)和氧化锌纳米颗粒对人体红细胞的毒性比较研究
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0024
Maryam Salami, M. Khosravi, M. Zarei
Abstract Metal oxide nanoparticles (NPs) are a member of nanomaterials family that have been produced on a large scale and their toxicity affected by their high surface-to-volume ratio. The hemolytic toxic effects of metal oxide NPs may be completely different from those observed in their bulk counterparts. So, the main purpose of this research was to measure the difference between the hemolytic effects of ZnO (NPs and bulk) on isolated human red blood cells (RBCs). Hemolysis was measured after incubation of human RBCs with 0.01–1 mM of ZnO (bulk and NPs) for 6 h. For measurement of other variables, human RBCs were treated with 0.1 mM of ZnO (NPs and bulk) for 1, 2, and 3 h. Our results demonstrate that bulk ZnO did not show any toxic effects in the concentrations tested, while ZnO NPs caused toxic hemolytic effects through formation of ROS, lipid peroxidation, and glutathione depletion.
摘要金属氧化物纳米粒子是纳米材料家族中已被大规模生产的一员,其毒性受其高表面体积比的影响。金属氧化物NPs的溶血毒性作用可能完全不同于它们的散装对应物。因此,本研究的主要目的是测量ZnO (NPs和bulk)对分离的人红细胞(rbc)溶血作用的差异。人红细胞与0.01-1 mM的ZnO(体和NPs)孵育6小时后测定溶血情况。为了测量其他变量,将人红细胞用0.1 mM的ZnO (NPs和体积)处理1、2和3小时。我们的研究结果表明,在测试浓度下,大量氧化锌没有表现出任何毒性作用,而氧化锌NPs通过形成ROS、脂质过氧化和谷胱甘肽消耗而引起毒性溶血作用。
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引用次数: 1
Synthesis and crystal structure of one new cadmium coordination polymer constructed by phenanthroline derivate and 1,4-naphthalenedicarboxylic acid 邻菲咯啉衍生物与1,4-萘二甲酸构建的新型镉配位聚合物的合成及晶体结构
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0005
N. Xu, Ming-yue Cui, Yue-Xian Zhang, Limin Chang, Z. Kong, Zhan-lin Xu
Abstract A cadmium coordination polymer, [Cd(1,4-NDC)(L)] n (1), has been hydrothermally synthesized by using 1-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)naphthalen-2-ol (L) and 1,4-naphthalenedicarboxylic acid (1,4-H2NDC). The complex 1 was characterized by diffraction and elemental analyses. In complex 1, the cadmium ion is distorted octahedral coordinated linking the deprotonated 1,4-NDC anion to form a two-dimensional (2D) layer, and the 2D layer are associated into 3D supramolecular structure via the strong π–π stacking interactions from the conjugated L ligands. In addition, thermogravimetry, powder X-ray diffraction, and the solid-state photoluminescent properties of complex 1 were also studied.
摘要以1-(1H-咪唑并[4,5-f][1,10]菲咯啉-2-基)萘-2-醇(L)和1,4-萘二羧酸(1,4-H2NDC)为原料,水热合成了镉配位聚合物[Cd(1,4-NDC)(L)]n(1)。通过衍射和元素分析对配合物1进行了表征。在配合物1中,镉离子被扭曲的八面体配位连接去质子化的1,4-NDC阴离子,形成二维(2D)层,并且2D层通过共轭L配体的强π–π堆叠相互作用结合成3D超分子结构。此外,还对配合物1的热重分析、粉末X射线衍射和固态光致发光性能进行了研究。
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引用次数: 1
Effect of substrate temperature on structural, optical, and photoelectrochemical properties of Tl2S thin films fabricated using AACVD technique 衬底温度对AACVD法制备Tl2S薄膜结构、光学和光电化学性能的影响
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0017
U. Daraz, T. Ansari, Shafique Ahmad Arain, M. Mansoor, M. Mazhar
Abstract Thin films of thallium sulphide (Tl2S) were grown on the FTO surface at three different temperatures (500°C, 550°C, and 600°C) using the aerosol-assisted chemical vapor deposition approach. A thallium diethyldithiocarbamate (Tl[CNS2(C2H5)3]) complex was used as a single-source precursor in tetrahydrofuran (THF) solvent under an inert atmosphere of argon in all deposition experiments. The impact of deposition temperature on structural, morphological, and optical properties of Tl2S thin films was explored using different experimental techniques such as X-ray diffraction (XRD), field-emission scanning electron (FESEM) microscopy, and UV-visible spectrophotometry. XRD analysis specifies that crystallite size varies from 120 to 90 nm with the increase in temperature from 500°C to 600°C. FESEM results revealed that Tl2S films were grown as hexagonal, petals, and marigold flower-like particles at 500°C, 550°C, and 600°C, respectively. UV-visible spectrophotometric analysis shows a decrease in band gap energies with temperature: 1.92 eV at 500°C, 1.72 eV at 550°C, and 1.42 eV at 600°C. The photoelectrochemical measurement in terms of linear sweep voltammetry confirms that the temperature variation has a significant effect on the photoconversion efficiency of Tl2S thin films, and photocurrent density increases from 0.56 to 0.76 mA·cm−2 when the temperature is increased from 500°C to 600°C. Graphical abstract Tl2S thin films were fabricated via the AACVD route at three different temperatures and linear sweep voltammetry results.
摘要采用气溶胶辅助化学气相沉积方法,在三种不同温度(500°C、550°C和600°C)下,在FTO表面生长了硫化铊(Tl2S)薄膜。在所有沉积实验中,在氩气的惰性气氛下,在四氢呋喃(THF)溶剂中使用二乙基二硫代氨基甲酸铊(Tl[CNS2(C2H5)3])络合物作为单源前体。采用X射线衍射(XRD)、场发射扫描电子显微镜(FESEM)和紫外-可见分光光度法等不同实验技术,探讨了沉积温度对Tl2S薄膜结构、形貌和光学性能的影响。XRD分析表明晶粒尺寸在120到90之间变化 nm,随着温度从500°C增加到600°C。FESEM结果显示,在500°C、550°C和600°C下,Tl2S薄膜分别生长为六边形、花瓣状和金盏花状颗粒。紫外-可见分光光度分析显示带隙能量随温度降低:1.92 500°C时的eV,1.72 550°C时的eV和1.42 600°C时的eV。线性扫描伏安法的光电化学测量证实,温度变化对Tl2S薄膜的光电转换效率有显著影响,光电流密度从0.56增加到0.76 当温度从500°C升高到600°C时,mA·cm−2。在三种不同的温度下通过AACVD路线制备了Tl2S薄膜,并得到了线性扫描伏安法的结果。
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引用次数: 2
Simple preparation and investigation of magnetic nanocomposites: Electrodeposition of polymeric aniline-barium ferrite and aniline-strontium ferrite thin films 磁性纳米复合材料的简单制备与研究:聚合苯胺-钡铁氧体和苯胺-锶铁氧体薄膜的电沉积
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0019
F. Sharifi, K. Hedayati, D. Ghanbari
Abstract In this work, new polymeric aniline-barium ferrite and aniline-strontium ferrite thin layers were synthesized. In the first step, hexaferrites nano-additives were prepared by applying ultra-sound and microwave irradiation. Then, hexaferrites were added to aniline electrolyte solution separately. The electrodeposition of aniline as a polymeric matrix and hexaferrite as nano-additives was performed in an electrochemical cell in the presence of various acids. Scanning electron microscopy images were applied for morphology investigation and measuring average particle size. Energy dispersive X-ray spectroscopy was applied for elemental detection and analysis, as well as presence confirmation of nanoparticles. Atomic force microscopy was applied for surface roughness analysis of thin films. Magnetic property of the nanoparticles and polymeric nanocomposites was checked and measured by vibrating sample magnetometer. The crystallinity, crystallite size, and phase of samples were confirmed by X-ray diffraction pattern analysis.
摘要本文合成了新型聚合物苯胺-钡铁氧体和苯胺-锶铁氧体薄层。第一步采用超声波和微波辐照法制备六铁氧体纳米添加剂。然后,将六铁体分别加入苯胺电解质溶液中。在电化学电池中,以苯胺为聚合物基体,以六铁氧体为纳米添加剂,在各种酸的存在下进行电沉积。采用扫描电镜对样品进行形貌观察和平均粒径测定。采用能量色散x射线光谱法进行元素检测和分析,并确认纳米颗粒的存在。采用原子力显微镜对薄膜表面粗糙度进行了分析。采用振动样品磁强计对纳米颗粒和聚合物纳米复合材料的磁性能进行了检测。通过x射线衍射图分析确定了样品的结晶度、晶粒大小和物相。
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引用次数: 0
On arithmetic–geometric eigenvalues of graphs 关于图的算术-几何特征值
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0013
B. Rather, M. Aouchiche, Muhammad Imran, S. Pirzada
Abstract In this article, we are interested in characterizing graphs with three distinct arithmetic–geometric eigenvalues. We provide the bounds on the arithmetic–geometric energy of graphs. In addition, we carry out a statistical analysis of arithmetic–geometric energy and boiling point of alkanes. We observe that arithmetic–geometric energy is better correlated with a boiling point than the arithmetic–geometric index.
摘要在本文中,我们感兴趣的是用三个不同的算术-几何特征值来刻画图。我们提供了图的算术-几何能量的边界。此外,我们还对烷烃的算术几何能量和沸点进行了统计分析。我们观察到,算术-几何能量与沸点的相关性比算术-几何指数更好。
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引用次数: 7
Finite vertex-based resolvability of supramolecular chain in dialkyltin 二烷基锡中超分子链的有限顶点可分辨性
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0027
Xiu-Yu Zhang, Muhammad Tanzeel Ali Kanwal, Muhammad Azeem, M. Jamil, Muzammil Mukhtar
Abstract For mammals, l-valine, which is a glycogen, is an essential amino acid. A protein made of 20 amino acids, salicylidene and l-valine make the carboxylate ligand which is the base of chiral Schiff. On a large scale, complexes with the ligand are utilized to help in the research work. To locate the exact location of a specific node from all the nodes, the entire node set is developed in a specific manner by choosing a particular subset and this subset is known as the resolving/locating set. This study contributed to the metric dimension of chemical complexes of supramolecular chain in dialkyltin from N-salicylidene-l-valine. We considered the complexes of 2,3,4 and ( C λ ⁎ ) ({C}_{lambda }^{ast }) chains and proved that the members of resolving sets are highly dependent on the number of vertices.
摘要对于哺乳动物来说,缬氨酸是一种糖原,是一种必需的氨基酸。一种由20个氨基酸、亚水杨基和l-缬氨酸组成的蛋白质构成羧酸盐配体,它是手性席夫的碱基。在大规模的研究中,与配体的配合物被用来帮助研究工作。为了从所有节点中定位特定节点的确切位置,通过选择特定子集以特定方式开发整个节点集,该子集被称为解析/定位集。本研究有助于研究N-亚水杨基-缬氨酸在二烷基锡中超分子链化学配合物的尺度。我们考虑了2,3,4和(Cλ)的配合物({C}_{lambda}^{ast})链,并证明了解析集的成员高度依赖于顶点的数量。
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引用次数: 6
On topological indices of zinc-based metal organic frameworks 锌基金属有机骨架的拓扑指标研究
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0010
M. Javaid, Aqsa Sattar
Abstract Metal organic frameworks (MOFs) are distinctive porous chemical materials comprised of metal ions and organic ligands to illustrate marvelous chemical stability, high surface area, distinctive morphology, and large pore volume. MOFs have great significance due to their versatile utilizations, such as purification and separation of various gases, environmental hazards, biocompatibility, toxicology, heterogeneous catalyst, and biomedical applications. These structures have attracted global attention of researchers due to their increasing utilizations in many areas of science. Freshly, zinc-based MOFs are becoming popular because of their versatile application in biomedical, i.e., drug delivery, biosensing, and cancer imaging. Topological indices (TIs), the graphs invariants or numerical graph descriptors, are useful in characterizing the topology of molecular structures and helpful in defining the psychochemical properties of these structures. This paper mainly highlights the comparison between two MOFs namely zinc oxide (ZnOx) and zinc silicate (ZnSl) networks via some multiplicative Zagreb connection indices (MZIs), namely modified first MZCI (1st MZCI) modified second MZCI (2nd MZCI), and modified third MZCI (3rd MZCI).
摘要金属有机骨架(mof)是一种由金属离子和有机配体组成的独特的多孔化学材料,具有优异的化学稳定性、高比表面积、独特的形态和大孔容。mof具有多种用途,如净化和分离各种气体、环境危害、生物相容性、毒理学、多相催化剂和生物医学应用等,具有重要意义。由于这些结构在许多科学领域的应用越来越广泛,引起了全球研究人员的关注。由于锌基mof在生物医学领域的广泛应用,例如药物输送、生物传感和癌症成像,因此它们正变得越来越受欢迎。拓扑指数(TIs),即图形不变量或数字图形描述符,在表征分子结构的拓扑结构和定义这些结构的心理化学性质方面是有用的。本文主要通过一些乘法萨格勒布连接指数(MZIs),即改性第一MZCI (1st MZCI)、改性第二MZCI (2nd MZCI)和改性第三MZCI (3rd MZCI),对氧化锌(ZnOx)和硅酸锌(ZnSl)两种mof网络进行比较。
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引用次数: 4
Ultra-fast and effective ultrasonic synthesis of potassium borate: Santite 超声波快速有效合成硼酸钾:Santite
IF 1.8 3区 化学 Q2 Materials Science Pub Date : 2022-01-01 DOI: 10.1515/mgmc-2022-0004
Sibel Ila, A. Kipcak, E. Derun
Abstract In this study, a potassium borate compound of santite is synthesized at 60°C, 70°C, 80°C, and 90°C reaction temperature for 2.5, 5, 10, and 15 min reaction time by using eight different raw material combinations of K2CO3, KNO3, NaOH, H3BO3, B2O3, Na2B4O9·5H2O, and Na2B4O9·10H2O. According to the X-ray diffraction analysis synthesized potassium borate compound is identified as “santite (KB5O8·4H2O)” with powder diffraction file no. 01-072-1688. Raman spectroscopy results showed that the synthesized compound consists of typical boron mineral bands, and the spectra obtained were in mutual agreement with potassium borate, according to the literature. Scanning electron microscopic morphologies showed that obtained santite has different particle shapes as the raw material combination changed and the particle sizes are found between 305 nm and 2.03 µm. Overall reaction yields are found between 76.11% and 99.26%, even such lower reaction times with respect to the literature.
摘要以K2CO3、KNO3、NaOH、H3BO3、B2O3、Na2B4O9·5H2O和Na2B4O9·10H2O为原料,在60℃、70℃、80℃和90℃的反应温度下,反应时间分别为2.5、5、10和15 min,合成了硼酸钾桑提岩化合物。根据x射线衍射分析,合成的硼酸钾化合物鉴定为“桑蒂石(KB5O8·4H2O)”,粉末衍射锉号为。01-072-1688。拉曼光谱结果表明,合成的化合物由典型的硼矿物谱带组成,所得光谱与文献所述硼酸钾相一致。扫描电镜形貌显示,随着原料组合的变化,制备的斜晶石具有不同的颗粒形状,粒径分布在305 nm ~ 2.03µm之间。总的反应产率在76.11% ~ 99.26%之间,与文献相比反应时间更短。
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引用次数: 0
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Main Group Metal Chemistry
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