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Facile two step approach of Chitosan/Nickel/ZrO2 bio-nanocomposite and investigation of their antimicrobial activities against Escherichia coli 壳聚糖/镍/二氧化锆生物纳米复合材料的简便两步法及其对大肠杆菌抗菌活性的研究
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-26 DOI: 10.1016/j.jics.2024.101392
Chitosan nanoparticles (CH NPs), ZrO2, Ni/ZrO2. CH/ZrO2 and CH/Ni/ZrO2 complex have been synthesized then its antibacterial mechanisms of nanomaterials against Escherichia coli (E. coli) was evaluated by agar well diffusion and systematically analyzed by measuring the diameter of the inhibition zone. X-ray diffraction (XRD) patterns and Fourier transform infrared (FTIR) spectra and Energy dispersive X-ray (EDX) results demonstrated the formation of CH/Ni/ZrO2 matrix. Also, the crystalline sizes were found to be 15, 13, 10 and 8 nm for ZrO2, Ni/ZrO2, CH/ZrO2 and CH/Ni/ZrO2 respectively. The FTIR spectrum revealed bands ranging from 400 to 800 cm−1, indicating the presence of metal–oxygen bonds. Additionally, bands at 1620, 1523, and 1300 cm−1 suggested the presence of amide groups, confirming the presence of CH in the produced CH/Ni/ZrO2 nanocomposite. In SEM analysis, the irregular spherical nanoparticles are observed in case ZrO2 and CH/ZrO2 samples, while spherical with an oval-shaped structure are observed in case of Ni/ZrO2 and CH/Ni/ZrO2 sample. Mean diameter of inhibition zone were observed to be 13 ± 2.51, 12 ± 2.08, 16 ± 1.3 mm,17 ± 2.3 mm and 18 ± 0.8 nm for CH, ZrO2, Ni/ZrO2, CH/ZrO2 and CH/Ni/ZrO2 respectively. The eco-friendly and cost-effective synthesis of Chitosan assisted Ni/ZrO2 NPs can be utilized as an effective antibacterial agent.
研究人员合成了壳聚糖纳米粒子(CH NPs)、ZrO2、Ni/ZrO2、CH/ZrO2 和 CH/Ni/ZrO2 复合物。合成了 CH/ZrO2 和 CH/Ni/ZrO2 复合物,然后用琼脂井扩散法评估了纳米材料对大肠杆菌(E. coli)的抗菌机制,并通过测量抑菌区的直径进行了系统分析。X 射线衍射(XRD)图谱、傅立叶变换红外(FTIR)光谱和能量色散 X 射线(EDX)结果表明形成了 CH/Ni/ZrO2 基体。此外,ZrO2、Ni/ZrO2、CH/ZrO2 和 CH/Ni/ZrO2 的结晶尺寸分别为 15、13、10 和 8 纳米。傅立叶变换红外光谱显示了 400 至 800 cm-1 的频带,表明存在金属氧键。此外,1620、1523 和 1300 cm-1 处的谱带表明存在酰胺基团,从而证实了 CH/Ni/ZrO2 纳米复合材料中存在 CH。在扫描电镜分析中,ZrO2 和 CH/ZrO2 样品观察到不规则的球形纳米颗粒,而 Ni/ZrO2 和 CH/Ni/ZrO2 样品观察到椭圆形的球形结构。CH、ZrO2、Ni/ZrO2、CH/ZrO2 和 CH/Ni/ZrO2 的抑制区平均直径分别为 13 ± 2.51、12 ± 2.08、16 ± 1.3 mm、17 ± 2.3 mm 和 18 ± 0.8 nm。壳聚糖辅助 Ni/ZrO2 NPs 的合成既环保又经济,可用作有效的抗菌剂。
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引用次数: 0
Fabrication of modified Sb2O3 nanospheres for the removal of hazardous malachite green organic pollutant and selective NO2 gas sensor 制备用于去除有害孔雀石绿有机污染物和选择性二氧化氮气体传感器的改性 Sb2O3 纳米球
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-25 DOI: 10.1016/j.jics.2024.101396
Sb2O3 and Ni modified Sb2O3 (Ni–Sb2O3) nanospheres were synthesized using low cost co-precipitation method and characterised using various instrumental methods such as X-ray Powder Diffraction (XRD), High Resolution Transmission Electron Microscopy (HR-TEM), Scanning Electron Microscopy (SEM), Energy dispersive X-ray spectroscopy (EDS), and Fourier-transform infrared (FT-IR) spectroscopy. The XRD pattern reveals cubic crystal lattice. The average size of Sb2O3 and Ni–Sb2O3 nanoparticles was calculated to be around 41 nm and 29 nm, respectively. The HR-TEM investigation of the Sb2O3 nanomaterial reveals homogeneous spherical balls with a fine dispersion. The random-shaped nanoparticles with porous surfaces and voids were revealed by SEM. EDS examination confirms the elemental composition of Sb (41.79 %) and O (58.21 %) in Sb2O3 and Sb (36.80 %), O (58.95 %), and Ni (4.25 %) in Ni–Sb2O3. Sb2O3 and Ni– Sb2O3 exhibit band gaps of 3.67 eV and 3.51 eV, respectively, according to UV–Vis analysis. The IR peaks 445.47, 642.18, and 745.18 in Sb2O3 and 438.72, 645.07, and 756.92 in Ni– Sb2O3 support the Sb–O bonding in the synthesized nanomaterials. The synthesized nanomaterials have been used for photocatalytic degradation of malachite green (MG) dye and sensing NO2, SO2, CO2, petroleum vapour and LPG gases. The MG dye was degraded 97.67 % in 120 min using Ni–Sb2O3 at optimized conditions (catalyst dose: 0.1 g/L to 0.3 g/L, pH: 7 and MG dye: 10 ppm). The gas sensing study showed that Ni–Sb2O3 sensor has greater sensitivity and selectivity for NO2 gas.
采用低成本共沉淀法合成了 Sb2O3 和镍修饰的 Sb2O3(Ni-Sb2O3)纳米球,并使用多种仪器方法对其进行了表征,如 X 射线粉末衍射 (XRD)、高分辨率透射电子显微镜 (HR-TEM)、扫描电子显微镜 (SEM)、能量色散 X 射线光谱 (EDS) 和傅立叶变换红外光谱 (FT-IR)。X 射线衍射图显示了立方晶格。经计算,Sb2O3 和 Ni-Sb2O3 纳米粒子的平均尺寸分别约为 41 纳米和 29 纳米。对 Sb2O3 纳米材料进行的 HR-TEM 研究表明,该纳米材料呈均匀的球状,分散性很好。扫描电镜显示出随机形状的纳米颗粒,表面有多孔和空隙。EDS 检验证实了 Sb2O3 中 Sb(41.79 %)和 O(58.21 %)的元素组成,以及 Ni-Sb2O3 中 Sb(36.80 %)、O(58.95 %)和 Ni(4.25 %)的元素组成。根据紫外可见光分析,Sb2O3 和 Ni-Sb2O3 的带隙分别为 3.67 eV 和 3.51 eV。在 Sb2O3 和 Ni- Sb2O3 中,红外峰分别为 445.47、642.18 和 745.18,红外峰分别为 438.72、645.07 和 756.92。合成的纳米材料已被用于光催化降解孔雀石绿(MG)染料,以及感知二氧化氮、二氧化硫、二氧化碳、石油蒸汽和液化石油气。在优化条件下(催化剂剂量:0.1 克/升至 0.3 克/升,pH 值:7,孔雀石绿染料:10 ppm),使用 Ni-Sb2O3 在 120 分钟内降解了 97.67%的孔雀石绿染料。气体传感研究表明,Ni-Sb2O3 传感器对二氧化氮气体具有更高的灵敏度和选择性。
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引用次数: 0
Innovative glycochenodeoxycholic Acid-Acrylamide Nanopolymer carriers: Regulating upper critical solution temperature on neurorehabilitation 创新性甘氨胆酸-丙烯酰胺纳米聚合物载体:调节临界溶液温度对神经康复的影响
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-24 DOI: 10.1016/j.jics.2024.101397
Neurorehabilitation focuses on restoring function in patients with central and peripheral nervous system disorders, yet effective therapeutic options remain scarce. This study introduces a novel nanocopolymer, CaCO3-PAAm-GDCA, synthesized through reversible addition-fragmentation chain transfer polymerization of glycodeoxycholic acid, acrylamide, and CaCO3. This nanocopolymer exhibits a sharp and reversible insoluble-to-soluble transition in water at a temperature related to its upper critical solution temperature (UCST), which can be finely adjusted to a practical range around 37 °C, suitable for biomedical applications. The addition of β-cyclodextrin (β-CD) modulates this transition temperature by forming host-guest complexes, further enhancing the copolymer’s adaptability. When loaded with compound 1, the resulting CaCO3-PAAm-GDCA@1 significantly promoted the proliferation of damaged neuronal HT22 cells and inhibited ferroptosis through the modulation of Nrf2 and GPX4 pathways. This study provides a strong foundation for the development of neuroprotective drugs, highlighting the potential of tailored nanocopolymers in advanced neurorehabilitation therapies.
神经康复的重点是恢复中枢和周围神经系统疾病患者的功能,但有效的治疗方案仍然很少。本研究介绍了一种新型纳米聚合物 CaCO3-PAAm-GDCA,它是通过糖去氧胆酸、丙烯酰胺和 CaCO3 的可逆加成-断裂链转移聚合反应合成的。这种纳米聚合物在水中表现出急剧和可逆的不溶到可溶转变,转变温度与其上临界溶液温度(UCST)有关,该温度可微调至 37 °C 左右的实用范围,适合生物医学应用。β-环糊精(β-CD)的加入可通过形成主客体复合物来调节这一转变温度,从而进一步提高共聚物的适应性。当负载化合物 1 时,所产生的 CaCO3-PAAm-GDCA@1 能显著促进受损神经元 HT22 细胞的增殖,并通过调节 Nrf2 和 GPX4 通路抑制铁突变。这项研究为神经保护药物的开发奠定了坚实的基础,凸显了定制纳米聚合物在高级神经康复疗法中的潜力。
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引用次数: 0
Synthesis and evaluation of iron oxide nanoparticles from banana peel (Musa spp.) extract for the delivery of ciprofloxacin against resistant Escherichia coli 从香蕉皮(麝香草属)提取物中合成氧化铁纳米颗粒并对其进行评估,用于对耐药性大肠杆菌施用环丙沙星
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-23 DOI: 10.1016/j.jics.2024.101393

Background and objective

Resistance to antimicrobials is one of our most significant worldwide challenges. In Africa, around 31 % of the infections of urinary tract (UTIs) initiated by Escherichia coli (E. coli) have been observed to develop ciprofloxacin (CIP) resistance. As a result, significant efforts have been made to investigate novel and improved antibiotics. This study aimed at synthesizing iron oxide nanoparticles (IONPs) using banana peels (Musa Spp.) extract for delivery of CIP against resistant E. coli.

Methods

A green synthesis method was used for the synthesis of IONPs using FeCl3.6H2O as a precursor and banana peel extract as a reducing and stabilizing agent. The physicochemical characteristics of the formed nanoparticles (NPs) were characterized using different methods.

Results

The formation of hematite (α-Fe2O3) was confirmed with its FTIR characteristic peak at 461 cm−1, 542 cm−1, and 1131 cm−1. The size of synthesized IONPs was found to be 10.4 nm ± 1.98, 48 nm ± 0.9, and 67.3 nm ± 0.9 under XRD, SEM, and DLS measurements respectively. CIP-IONPs had almost the maximum drug loading capacity (33.3 % ± 0.67) with fast and slow drug release patterns at gastric and intestinal or blood pH respectively, and it had a promising resistant reversal with a zone of inhibition (ZOI) 22 mm ± 0.15 against resistance E. coli.

Conclusion

The green synthesis of IONP using banana peel extract represents a novel and eco-friendly approach for the delivery of ciprofloxacin, with potential applications in addressing antimicrobial resistance.
背景和目的抗菌药耐药性是我们面临的最重大的全球性挑战之一。在非洲,由大肠埃希氏菌(E. coli)引发的泌尿道(UTI)感染中约有 31% 出现了环丙沙星(CIP)耐药性。因此,人们一直在努力研究新型和改良抗生素。本研究旨在利用香蕉皮(麝香草属)提取物合成氧化铁纳米粒子(IONPs),用于对耐药性大肠杆菌施用环丙沙星。方法以 FeCl3.6H2O 为前体,香蕉皮提取物为还原剂和稳定剂,采用绿色合成法合成 IONPs。结果赤铁矿(α-Fe2O3)的傅立叶红外光谱特征峰在 461 cm-1、542 cm-1 和 1131 cm-1 处,证实了赤铁矿的形成。通过 XRD、SEM 和 DLS 测量发现,合成的 IONPs 尺寸分别为 10.4 nm ± 1.98、48 nm ± 0.9 和 67.3 nm ± 0.9。CIP-IONPs 几乎具有最大的载药量(33.3 % ± 0.67),在胃和肠道或血液 pH 值下分别具有快速和缓慢的药物释放模式,对耐药性大肠杆菌的抑制区(ZOI)为 22 mm ± 0.15,具有良好的耐药性逆转效果。
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引用次数: 0
C–H bond activation over chitosan based Fe(III) and Ni(II) catalysts 壳聚糖基铁(III)和镍(II)催化剂上的 C-H 键活化
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-23 DOI: 10.1016/j.jics.2024.101395
Chitosan (Cs) supported heterogeneous catalysts of Fe(III) and Ni(II) is developed by the equimolar reaction of two schiff base ligands, L1 [Cs-HACP] and L2 [ANI-HACP] and Metal salts {where Metal = Fe(III) and Ni(II)}with chitosan. The L1 ligand is prepared by the reaction of chitosan (Cs) and ortho hydroxyl (HACP) acetophenone in methanol and L2 ligand is prepared by the condensation of aniline (ANI) and ortho hydroxyl acetophenone (HACP) in solvent free condition. The prepared catalysts {M-[Cs-L1-L2]Cl2} are characterized by different analytical techniques viz. scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDX), powder X-ray diffraction (XRD), Thermogravimetric analysis (TGA), Fourier transform infrared (FTIR), Raman, UV-VIS-NIR, X-ray photoelectron spectroscopy (XPS) and computational studies. The catalytic behavior of newly synthesized catalysts are tested for the C–H activation using 70 % tert-butyl hydroperoxide (TBHP). The best results are obtained for tetralin oxidation. The order of catalytic reactivity of {M-[Cs-L1-L2]Cl2}catalyst is in decreasing order: {Fe(III)-[Cs-L1-L2]Cl2} > {Ni(II)-[Cs-L1-L2]Cl2}. The {Fe(III)-[Cs-L1-L2]Cl2} gives maximum conversion 81.99 % of tetralin with 84.50 % selectivity of tetralone (T-lone) and 6.47 % selectivity of tetralol (T-lol) after 5 h of reaction at 80 °C temperature. The chitosan based heterogeneous catalyst is easy to separate and recover. It can be recycled seven times.
通过 L1 [Cs-HACP] 和 L2 [ANI-HACP] 两种席夫碱配体以及金属盐{其中金属 = Fe(III) 和 Ni(II)}与壳聚糖的等摩尔反应,开发出了壳聚糖(Cs)支持的 Fe(III) 和 Ni(II) 异构催化剂。L1 配体由壳聚糖(Cs)和邻羟基(HACP)苯乙酮在甲醇中反应制备,L2 配体由苯胺(ANI)和邻羟基苯乙酮(HACP)在无溶剂条件下缩合制备。所制备的催化剂{M-[Cs-L1-L2]Cl2}采用了不同的分析技术,即扫描电子显微镜(SEM)、能量色散 X 射线分析(EDX)、粉末 X 射线衍射(XRD)、热重分析(TGA)、傅立叶变换红外光谱(FTIR)、拉曼光谱、紫外-可见-近红外光谱、X 射线光电子能谱(XPS)和计算研究。使用 70% 的叔丁基过氧化氢 (TBHP) 测试了新合成催化剂的 C-H 活化催化性能。四氢萘氧化的结果最好。{M-[Cs-L1-L2]Cl2}催化剂的催化反应性依次递减:{铁(III)-[Cs-L1-L2]Cl2} > {镍(II)-[Cs-L1-L2]Cl2}。在 80 °C 温度下反应 5 小时后,{Fe(III)-[Cs-L1-L2]Cl2}的四氢萘转化率最高,达到 81.99%,四氢萘酮 (T-lone) 的选择性为 84.50%,四氢萘酚 (T-lol) 的选择性为 6.47%。壳聚糖基异相催化剂易于分离和回收。它可以循环使用七次。
{"title":"C–H bond activation over chitosan based Fe(III) and Ni(II) catalysts","authors":"","doi":"10.1016/j.jics.2024.101395","DOIUrl":"10.1016/j.jics.2024.101395","url":null,"abstract":"<div><div>Chitosan (Cs) supported heterogeneous catalysts of Fe(III) and Ni(II) is developed by the equimolar reaction of two schiff base ligands, L<sub>1</sub> [Cs-HACP] and L<sub>2</sub> [ANI-HACP] and Metal salts {where Metal = Fe(III) and Ni(II)}with chitosan. The L<sub>1</sub> ligand is prepared by the reaction of chitosan (Cs) and ortho hydroxyl (HACP) acetophenone in methanol and L<sub>2</sub> ligand is prepared by the condensation of aniline (ANI) and ortho hydroxyl acetophenone (HACP) in solvent free condition. The prepared catalysts {M-[Cs-L<sub>1</sub>-L<sub>2</sub>]Cl<sub>2</sub>} are characterized by different analytical techniques viz. scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDX), powder X-ray diffraction (XRD), Thermogravimetric analysis (TGA), Fourier transform infrared (FTIR), Raman, UV-VIS-NIR, X-ray photoelectron spectroscopy (XPS) and computational studies. The catalytic behavior of newly synthesized catalysts are tested for the C–H activation using 70 % <em>tert</em>-butyl hydroperoxide (TBHP). The best results are obtained for tetralin oxidation. The order of catalytic reactivity of {M-[Cs-L<sub>1</sub>-L<sub>2</sub>]Cl<sub>2</sub>}catalyst is in decreasing order: {Fe(III)-[Cs-L<sub>1</sub>-L<sub>2</sub>]Cl<sub>2</sub>} &gt; {Ni(II)-[Cs-L<sub>1</sub>-L<sub>2</sub>]Cl<sub>2</sub>}. The {Fe(III)-[Cs-L<sub>1</sub>-L<sub>2</sub>]Cl<sub>2</sub>} gives maximum conversion 81.99 % of tetralin with 84.50 % selectivity of tetralone (T-lone) and 6.47 % selectivity of tetralol (T-lol) after 5 h of reaction at 80 °C temperature. The chitosan based heterogeneous catalyst is easy to separate and recover. It can be recycled seven times.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142323953","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unlocking biomass valorization: Machine Learning insights for Reductive Catalytic Fractionation of cotton stalks 释放生物质的价值:机器学习对棉秆还原催化分馏的启示
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-23 DOI: 10.1016/j.jics.2024.101394
Lignocellulosic biomass valorization has become an intensive area of research due to the importance of renewable nature and availability of biomass. However, biomass fractionation and depolymerization produce numerous datasets, that are difficult to visualise and interpret for the scale-up of the process. Therefore, machine learning algorithms, which can discover hidden patterns in data are applied to these datasets. Reductive Catalytic Fractionation (RCF) of lignocellulosic biomass is an emerging methodology to valorize biomass completely and effectively. Herein, the present work includes the Correlation Analysis and the Principal Component Analysis (PCA) of product distribution obtained from RCF of cotton stalks. Interactions between process variables and delignification (DL), sugar retention (SR), total phenolic monomers (PM), and individual phenolic monomers yield were evaluated. Correlations among DL, SR, and PM yields were also evaluated at different reaction conditions through PCA, which were explained using the reaction mechanism and molecular chemistry of lignin.
由于生物质的可再生性和可用性的重要性,木质纤维素生物质增值已成为一个密集的研究领域。然而,生物质分馏和解聚会产生大量数据集,这些数据集很难可视化,也很难在扩大工艺规模时进行解释。因此,可以发现数据中隐藏模式的机器学习算法被应用于这些数据集。木质纤维素生物质的还原催化分馏(RCF)是一种新兴的方法,可全面有效地实现生物质的价值化。本研究包括对棉花秆还原催化分馏产物分布的相关性分析和主成分分析。评估了工艺变量与去木质素(DL)、糖分保留(SR)、总酚类单体(PM)和单个酚类单体产量之间的相互作用。还通过 PCA 评估了不同反应条件下 DL、SR 和 PM 产量之间的相关性,并利用木质素的反应机理和分子化学解释了这些相关性。
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引用次数: 0
Fabrication, structural, DFT, biological and molecular docking studies of Fe(III), Ni(II), and Cu(II) complexes based on Schiff-base derived from benzene-1,4-diamine and 2-hydroxy-1-naphthaldehyde 基于苯-1,4-二胺和 2-羟基-1-萘甲醛衍生席夫碱的 Fe(III)、Ni(II) 和 Cu(II) 复合物的制备、结构、DFT、生物学和分子对接研究
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-21 DOI: 10.1016/j.jics.2024.101385
This study presents the design & comprehensive characterization of three novel metal complexes derived from a Schiff base compound (H2PDN) synthesized from benzene-1,4-diamine and 2-hydroxy-1-naphthaldehyde, coordinated with Fe (III) (FePDN), Ni (II) (NiPDN), & Cu (II) (CuPDN). Structures of both the H2PDN ligand & its metal complexes were proposed utilizing various analytical methods, having elemental analysis, ultraviolet–visible spectroscopy, mass spectrospcopy, infrared spectroscopy, magnetic properties, conductivity measurement, & thermal analysis. The obtained data revealed octahedral geometries for both FePDN and CuPDN complexes, denoted as [Fe2(PDN)(H2O)4(Cl)4] and [Cu2(PDN)(H2O)6(Cl)2], respectively, while the NiPDN complex exhibited a distorted tetrahedral structure, represented as [Ni2(PDN)(H2O)2(Cl)2]. Density functional theory (DFT) computations were employed to validate the molecular structures & explore quantum chemical parameters of both H2PDN & its metal complexes. The synthesized H₂PDN Schiff base and its metal complexes (FePDN, NiPDN, CuPDN) showcased significant antimicrobial, anti-inflammatory, and antioxidant activities. NiPDN exhibited the highest inhibition zone against P. aeruginosa (21.44 ± 0.28 mm) and S. aureus (19.37 ± 0.40 mm), while CuPDN showed strong inhibition against E. coli (18.42 ± 0.13 mm). NiPDN demonstrated excellent antibacterial efficacy with a low MIC against B. cereus (21.00 ± 0.98 μM), and CuPDN displayed potent anti-inflammatory (IC50: 121.65 μM) and antioxidant activity (IC50: 84.7 ± 0.77 μM). These results indicate the therapeutic potential of the H₂PDN complexes. Molecular docking studies targeting specific proteins (2VF5 for Escherichia coli, 3CKU for Aspergillus flavus, 5IKT for Human Cyclooxygenase-2, & 5IJT for human peroxiredoxin 2) were performed to assess the binding affinities & interactions of H2PDN & its metal complexes. The results propose promising potential for the application of H2PDN and its metal complexes as novel therapeutic agents with diverse biological activities.
本研究介绍了由苯-1,4-二胺和 2-羟基-1-萘甲醛合成的希夫碱化合物 (H2PDN) 衍生出的三种新型金属配合物的设计和综合表征,这些配合物分别与铁(III)(FePDN)、镍(II)(NiPDN)和铜(II)(CuPDN)配位。利用元素分析、紫外-可见光谱、质谱、红外光谱、磁性能、电导率测量和热分析等各种分析方法,提出了 H2PDN 配体及其金属配合物的结构。获得的数据显示,FePDN 和 CuPDN 复合物均为八面体几何结构,分别表示为[Fe2(PDN)(H2O)4(Cl)4]和[Cu2(PDN)(H2O)6(Cl)2],而 NiPDN 复合物则表现出扭曲的四面体结构,表示为[Ni2(PDN)(H2O)2(Cl)2]。研究人员利用密度泛函理论(DFT)计算验证了 H2PDN 及其金属配合物的分子结构和量子化学参数。合成的 H₂PDN 席夫碱及其金属配合物(FePDN、NiPDN、CuPDN)具有显著的抗菌、抗炎和抗氧化活性。NiPDN 对绿脓杆菌(21.44 ± 0.28 mm)和金黄色葡萄球菌(19.37 ± 0.40 mm)的抑制面积最大,而 CuPDN 则对大肠杆菌(18.42 ± 0.13 mm)有很强的抑制作用。NiPDN 对蜡样芽孢杆菌(21.00 ± 0.98 μM)具有较低的 MIC,显示出卓越的抗菌功效;CuPDN 显示出强大的抗炎(IC50:121.65 μM)和抗氧化活性(IC50:84.7 ± 0.77 μM)。这些结果表明了 H₂PDN 复合物的治疗潜力。为了评估 H2PDN 及其金属复合物的结合亲和力和相互作用,还针对特定蛋白质(大肠杆菌 2VF5、黄曲霉 3CKU、人类环氧化酶-2 5IKT 和人类过氧化物酶 2 5IJT)进行了分子对接研究。研究结果表明,H2PDN 及其金属复合物有望用作具有多种生物活性的新型治疗剂。
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引用次数: 0
Synthesis, crystal structure, spectral analysis and NLO studies of five-coordinate Zn(II) complexes of hydrazochromandione 水合苯并二氢吡喃酮的五配位 Zn(II) 复合物的合成、晶体结构、光谱分析和 NLO 研究
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-20 DOI: 10.1016/j.jics.2024.101368
Using a hydrazochromandione ligand, a straightforward chemical process is used to create zinc(II) complexes (1 and 2) with five coordination. Elemental microanalysis and a range of spectroscopic techniques (FT-IR, 1H NMR and electronic spectroscopy) were used to characterize the ligand and Zn(II) complexes. Single crystal X-ray diffraction was used to identify the crystal structures of HL, complex 1 and 2, and the results showed that ligand has monoclinic system with centrosymmetric space group P21/n. Through ONO donor atoms, Zn(II) metal is coordinated to the ligand in the same way as monoanionic. Two Zn(II) complexes with a deformed square pyramidal geometry surrounding them. Interestingly, relatively strong hydrogen bonds and p-p interactions that result in supramolecular architectures preserve the stabilization of the crystal lattices. Comparing two Zn(II) complexes to hydrazochromandione ligand, they exhibit good non-linear optical response.
该研究利用一种肼基苯并二氢吡喃二酮配体,通过简单的化学方法制备出具有五个配位的锌(II)配合物(1 和 2)。元素微量分析和一系列光谱技术(傅立叶变换红外光谱、1H NMR 和电子光谱)被用来表征配体和锌(II)配合物。利用单晶 X 射线衍射来确定 HL、复合物 1 和 2 的晶体结构,结果表明配体为单斜体系,中心对称空间群为 P21/n。金属锌(II)通过 ONO 供体原子与配体配位,配位方式与单阴离子配位方式相同。两个 Zn(II)配合物的周围存在变形的正方形金字塔几何结构。有趣的是,超分子结构中相对较强的氢键和 p-p 相互作用保持了晶格的稳定性。将两种锌(II)配合物与肼基色曼二酮配体进行比较,它们表现出良好的非线性光学响应。
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引用次数: 0
Molecular Mechanics Demonstrate S-COMT as promising therapeutic receptor when analyzed with secondary plant metabolites 分子机理证明 S-COMT 与次生植物代谢物一起分析时是很有前景的治疗受体
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-20 DOI: 10.1016/j.jics.2024.101391
Major depressive disorder (MDD) and other psychiatric conditions are debilitating illnesses affecting millions globally. Catechol-O-methyltransferase (COMT), an enzyme that regulates dopamine and norepinephrine breakdown in the brain, has emerged as a potential therapeutic target for these disorders. This study explores the inhibitory potential of plant secondary metabolites against S-COMT using computational techniques. COMT exists in two isoforms: membrane-bound COMT (MB-COMT), primarily found in brain neurons, and soluble COMT (S-COMT), present in peripheral tissues. S-COMT, particularly in the prefrontal cortex, is crucial for regulating neurotransmitters and maintaining cognitive function. Studies suggest S-COMT variants might be linked to the development of depression, schizophrenia, and other psychiatric disorders. Current COMT inhibitors often suffer from limitations, necessitating the exploration of novel therapeutic strategies. This study employed in-silico methods to investigate plant secondary metabolites as potential S-COMT inhibitors. Here, we describe the S-COMT protein structure retrieval and validation, followed by molecular docking simulations to identify plant compounds with the strongest binding affinity to the receptor's active site. Key amino acid residues involved in these interactions were also analyzed. Furthermore, molecular dynamics simulations were conducted to assess the stability of the top-scoring protein-ligand complexes over a 100-ns timeframe. The results explored the stability of ligand binding within the active site and its impact on the overall conformation of the S-COMT receptor. Our findings highlight promising therapeutic potential for these plant-derived compounds. Further in vitro and in vivo studies are warranted to validate their efficacy and safety for potential clinical applications in treating S-COMT-related disorders.

Subjects

Bioinformatics and Computational Biology, Proteomics, Neurogenerative Diseases.
重度抑郁症(MDD)和其他精神疾病使人衰弱,影响着全球数百万人。儿茶酚-O-甲基转移酶(COMT)是一种调节大脑中多巴胺和去甲肾上腺素分解的酶,已成为这些疾病的潜在治疗靶点。本研究利用计算技术探讨了植物次生代谢物对 S-COMT 的抑制潜力。COMT 有两种异构体:膜结合型 COMT(MB-COMT)和可溶性 COMT(S-COMT),前者主要存在于大脑神经元中,后者存在于外周组织中。S-COMT 对调节神经递质和维持认知功能至关重要,尤其是在前额叶皮质中。研究表明,S-COMT 变异可能与抑郁症、精神分裂症和其他精神疾病的发病有关。目前的 COMT 抑制剂往往存在局限性,因此有必要探索新的治疗策略。本研究采用硅学方法研究植物次生代谢物作为潜在的 S-COMT 抑制剂。在此,我们介绍了 S-COMT 蛋白结构的检索和验证,随后进行了分子对接模拟,以确定与受体活性位点结合亲和力最强的植物化合物。同时还分析了参与这些相互作用的关键氨基酸残基。此外,还进行了分子动力学模拟,以评估得分最高的蛋白质配体复合物在 100-ns 时间范围内的稳定性。结果探讨了配体在活性位点内结合的稳定性及其对 S-COMT 受体整体构象的影响。我们的研究结果凸显了这些植物提取化合物的治疗潜力。有必要进一步开展体外和体内研究,以验证它们在治疗 S-COMT 相关疾病的潜在临床应用中的有效性和安全性。
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引用次数: 0
Alternative of cisplatin - Introduction of rhodium analogues 顺铂的替代品 - 引入铑类似物
IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-19 DOI: 10.1016/j.jics.2024.101389
The use of transition metal complexes as anti-cancer agents became most practiced since the discovery and approval of cis-platin in 1978. Different analogues of platinum complexes were discovered and further investigated to find maximum efficiency on the target. But it was soon realized, the Pt-complexes had numerous side effects like resistance, neurotoxicity, etc. by which they couldn't reach to their final expectation. Hence, scientists researched other efficient alternatives, which can defeat the limitations of platinum analogues and shows capability in induced tumour cell death. In this review, we attempted to discuss how rhodium analogues can be a better alternative than cis-platin as an anti-cancer agent.
自 1978 年发现并批准使用顺式铂以来,使用过渡金属络合物作为抗癌剂的情况最为普遍。人们发现了不同的铂络合物类似物,并对其进行了进一步研究,以寻求最大的靶向效率。但人们很快意识到,铂络合物有许多副作用,如抗药性、神经毒性等,因此无法达到最终预期。因此,科学家们开始研究其他有效的替代品,以克服铂类似物的局限性,并显示出诱导肿瘤细胞死亡的能力。在这篇综述中,我们试图讨论铑类似物如何成为比顺铂更好的抗癌剂替代品。
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引用次数: 0
期刊
Journal of the Indian Chemical Society
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