Journal of the Indian Chemical Society最新文献_第8页

Simultaneous adsorption of cadmium, zinc, and lead ions from aqueous solution by Montmorillonite clay coated with MgCuAl-LDH nanoparticles 涂有 MgCuAl-LDH 纳米颗粒的蒙脱石粘土同时吸附水溶液中的镉、锌和铅离子

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-09-17 DOI: 10.1016/j.jics.2024.101378

In this work, Montmorillonite (MMt) coated with MgCuAl-layered double hydroxide (LDH) nanoparticles as a new adsorbent (MCA-LDH@MMt) was synthesized via a low supersaturation characterized using BET, TEM, XRD, SEM/EDS, and FT-IR analysis. The adsorption studies were conducted in a ternary-batch system of three heavy metal ions (cadmium, zinc, and lead). The results showed that the MMt was successfully loaded with MgCuAl nanoparticles with a porosity of 44.63 % and a specific surface area of 76.63 m²/g. In addition, the surface morphology analysis showed that there were several changes in elemental dispersion, molar ratio, and molecular weights during the preparation of the used adsorbent. The influence of environmental parameters on the adsorption behavior was studied in detail, whereby the maximum adsorption capacity for the three metals ions was achieved at pH 5, 120 min contact time, 0.2 g/100 mL dose, and 50 mg/l initial metal ion concentration at 25 ± 1 °C. A pseudo-second-order model well correlates the kinetic data of the three metal ions (R² > 0.991). The Cd²⁺ and Zn²⁺ isotherm data exhibited high compatibility with the Langmuir model, while the Freundlich model better fitted the Pb²⁺ isotherm data. The maximum adsorption capacity from the Langmuir model was 91.6, 164.9, and 129.2 mg/g for Cd²⁺, Zn²⁺, and Pb²⁺, respectively. Also, the adsorption process of the three metal ions onto

MCA - LDH @ MMt

was primarily characterized by their spontaneous and exothermic nature. In conclusion, this study demonstrated that MCA-LDH@MMt is an effective adsorbent for the simultaneous adsorption of cadmium, zinc, and lead in aqueous solution, with the ability to recover the synthesized adsorbent after four consecutive cycles with a minimal reduction in adsorption ability.

本研究通过低过饱和合成了蒙脱石（Montmorillonite，MMt），并使用 BET、TEM、XRD、SEM/EDS 和 FT-IR 分析对其进行了表征，将其涂上 MgCuAl 层状双氢氧化物（LDH）纳米颗粒作为一种新型吸附剂（MCA-LDH@MMt）。在三种重金属离子（镉、锌和铅）的三元批处理体系中进行了吸附研究。结果表明，MMt 成功负载了 MgCuAl 纳米颗粒，其孔隙率为 44.63%，比表面积为 76.63 m2/g。此外，表面形貌分析表明，在制备所用吸附剂的过程中，元素分散度、摩尔比和分子量发生了一些变化。详细研究了环境参数对吸附行为的影响，在 pH 值为 5、接触时间为 120 分钟、剂量为 0.2 克/100 毫升、初始金属离子浓度为 50 毫克/升、温度为 25 ± 1 °C的条件下，三种金属离子的吸附容量达到最大。伪二阶模型很好地关联了三种金属离子的动力学数据（R2 > 0.991）。Cd2+ 和 Zn2+ 等温线数据与 Langmuir 模型具有很高的兼容性，而 Freundlich 模型则更好地拟合了 Pb2+ 等温线数据。根据 Langmuir 模型，Cd2+、Zn2+ 和 Pb2+ 的最大吸附容量分别为 91.6、164.9 和 129.2 mg/g。此外，三种金属离子在 MCA-LDH@MMt 上的吸附过程主要表现为自发和放热。总之，本研究证明 MCA-LDH@MMt 是一种有效的吸附剂，可同时吸附水溶液中的镉、锌和铅，并能在连续四次循环后回收合成的吸附剂，且吸附能力下降很小。

{"title":"Simultaneous adsorption of cadmium, zinc, and lead ions from aqueous solution by Montmorillonite clay coated with MgCuAl-LDH nanoparticles","authors":"","doi":"10.1016/j.jics.2024.101378","DOIUrl":"10.1016/j.jics.2024.101378","url":null,"abstract":"<div><div>In this work, Montmorillonite (MMt) coated with MgCuAl-layered double hydroxide (LDH) nanoparticles as a new adsorbent (MCA-LDH@MMt) was synthesized via a low supersaturation characterized using BET, TEM, XRD, SEM/EDS, and FT-IR analysis. The adsorption studies were conducted in a ternary-batch system of three heavy metal ions (cadmium, zinc, and lead). The results showed that the MMt was successfully loaded with MgCuAl nanoparticles with a porosity of 44.63 % and a specific surface area of 76.63 m<sup>2</sup>/g. In addition, the surface morphology analysis showed that there were several changes in elemental dispersion, molar ratio, and molecular weights during the preparation of the used adsorbent. The influence of environmental parameters on the adsorption behavior was studied in detail, whereby the maximum adsorption capacity for the three metals ions was achieved at pH 5, 120 min contact time, 0.2 g/100 mL dose, and 50 mg/l initial metal ion concentration at 25 ± 1 °C. A pseudo-second-order model well correlates the kinetic data of the three metal ions (R<sup>2</sup> > 0.991). The Cd<sup>2+</sup> and Zn<sup>2+</sup> isotherm data exhibited high compatibility with the Langmuir model, while the Freundlich model better fitted the Pb<sup>2+</sup> isotherm data. The maximum adsorption capacity from the Langmuir model was 91.6, 164.9, and 129.2 mg/g for Cd<sup>2+</sup>, Zn<sup>2+</sup>, and Pb<sup>2+</sup>, respectively. Also, the adsorption process of the three metal ions onto <span><math><mrow><mtext>MCA</mtext><mo>−</mo><mtext>LDH</mtext><mo>@</mo><mtext>MMt</mtext></mrow></math></span> was primarily characterized by their spontaneous and exothermic nature. In conclusion, this study demonstrated that MCA-LDH@MMt is an effective adsorbent for the simultaneous adsorption of cadmium, zinc, and lead in aqueous solution, with the ability to recover the synthesized adsorbent after four consecutive cycles with a minimal reduction in adsorption ability.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319232","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

DFT study on the electronic and structural properties of M-Salen and M-Salphen electrocatalysts towards effective HER 对 M-Salen 和 M-Salphen 电催化剂的电子和结构特性进行 DFT 研究，以实现有效的 HER

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-09-17 DOI: 10.1016/j.jics.2024.101381

We report on the electrochemical properties of Salen (N, N’- bis salicylaldehyde ehtylenediamine) and Salphen (N, N’- bis salicylaldehyde phenylenediamine) ligands using density functional approach. The structural and electronic properties, and the reduction potentials of metalated M-Salen and M-Salphen ligands (where M = Sb & Mo) that involve in hydrogen evolution reaction were explored. Optimized geometries of the chosen metalated complexes were obtained at B3LYP/6-31+G(d, p) & LANL2DZ level of theory. The effects solvation on the electrochemical properties of M-Salen and M-Salphen systems were considered in the presence of solvent acetonitrile using conductor-like polarisable continuum model (CPCM) at the same level of theory. Upon reduction process, the charge distribution around the metal centers Mo and Sb, and C, N and O atoms that lie in the coordination sphere is found to change considerably. As the first unoccupied orbital LUMO is directly connected to the electron affinity, the greater negative values of LUMO observed in Mo substituted Salen and Salphen ligands indicate their ability to exhibit better reduction process. Calculated reduction potential values of M-Salen systems were found to vary from −2.23V to −0.62V and hence the catalytic activity of M-Salen ligands follows the order of Mo-Salen > Sb-Salen > Salen and the same trend has been observed in M-Salphen systems with enhanced reduction potential of −0.54V recorded for Mo-Salphen system.

我们采用密度泛函方法报告了 Salen（N，N'- 双水杨醛乙二胺）和 Salphen（N，N'- 双水杨醛苯二胺）配体的电化学性质。研究探讨了参与氢进化反应的金属化 M-Salen 和 M-Salphen 配体（其中 M = Sb & Mo）的结构和电子特性以及还原电位。在 B3LYP/6-31+G(d, p) & LANL2DZ 理论水平上获得了所选金属化配合物的优化几何结构。在相同的理论水平上，使用类似导体的可极化连续体模型（CPCM）考虑了溶剂乙腈存在时溶解对 M-Salen 和 M-Salphen 系统电化学特性的影响。在还原过程中，发现金属中心 Mo 和 Sb 以及配位层中的 C、N 和 O 原子周围的电荷分布发生了很大变化。由于第一个未占用轨道 LUMO 与电子亲和力直接相关，因此在 Mo 取代的 Salen 和 Salphen 配体中观察到的 LUMO 负值较大，这表明它们能够表现出更好的还原过程。M-Salen 体系的计算还原电位值从 -2.23V 到 -0.62V，因此 M-Salen 配体的催化活性按照 Mo-Salen > Sb-Salen > Salen 的顺序排列，在 M-Salphen 体系中也观察到了相同的趋势，Mo-Salphen 体系的还原电位增强到了 -0.54V。

{"title":"DFT study on the electronic and structural properties of M-Salen and M-Salphen electrocatalysts towards effective HER","authors":"","doi":"10.1016/j.jics.2024.101381","DOIUrl":"10.1016/j.jics.2024.101381","url":null,"abstract":"<div><div>We report on the electrochemical properties of Salen (<em>N, N’- bis salicylaldehyde ehtylenediamine</em>) and Salphen (<em>N, N’- bis salicylaldehyde phenylenediamine</em>) ligands using density functional approach. The structural and electronic properties, and the reduction potentials of metalated M-Salen and M-Salphen ligands (where M = Sb & Mo) that involve in hydrogen evolution reaction were explored. Optimized geometries of the chosen metalated complexes were obtained at B3LYP/6-31+G(d, p) & LANL2DZ level of theory. The effects solvation on the electrochemical properties of M-Salen and M-Salphen systems were considered in the presence of solvent acetonitrile using conductor-like polarisable continuum model (CPCM) at the same level of theory. Upon reduction process, the charge distribution around the metal centers Mo and Sb, and C, N and O atoms that lie in the coordination sphere is found to change considerably. As the first unoccupied orbital LUMO is directly connected to the electron affinity, the greater negative values of LUMO observed in Mo substituted Salen and Salphen ligands indicate their ability to exhibit better reduction process. Calculated reduction potential values of M-Salen systems were found to vary from −2.23V to −0.62V and hence the catalytic activity of M-Salen ligands follows the order of Mo-Salen > Sb-Salen > Salen and the same trend has been observed in M-Salphen systems with enhanced reduction potential of −0.54V recorded for Mo-Salphen system.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311631","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

Formulation and analysis of acrylic emulsion coatings with chrome yellow, phthalocyanine blue, and red oxide pigments using high speed disperser and bead mill techniques 利用高速分散机和珠磨机技术配制和分析含有铬黄、酞菁蓝和氧化红颜料的丙烯酸乳液涂料

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-09-16 DOI: 10.1016/j.jics.2024.101372

A major commercial problem is achieving stable and fine particle pigment dispersion, especially for aqueous pigment dispersions. It is essential to optimize dispersants in order to moisten, disperse, and stabilize pigments throughout the milling process. This study focuses on formulating acrylic emulsion coatings using chrome yellow, phthalocyanine blue, and red oxide pigment concentrates. The formulations were developed using both high-speed dispersers (HSD) and bead mills. A quality evaluation of the products from the two milling techniques was carried out. Formulations made with chrome yellow, phthalocyanine blue, and red oxide pigment concentrates in a water-based, binder-free system using bead mills, Tween-80, SLS, and cocosulphosuccinate surfactants showed narrower particle size distributions and stronger color than those made with HSD. Specifically, formulations prepared with bead mills and the aforementioned surfactants demonstrated superior color strength compared to those prepared with HSD. The color shade of acrylic emulsion coatings formulated with phthalocyanine blue and red oxide pigment concentrates, along with Tween-80 and cocosulphosuccinate surfactants using HSD, matched the standard color shade formulations prepared in bead mills. However, formulations using phthalocyanine blue pigment concentrates with SLS and oleylsulphosuccinate surfactants in HSD did not match the standard color shade prepared in bead mills.

实现稳定的细颗粒颜料分散，尤其是水性颜料分散，是一个主要的商业难题。必须优化分散剂，以便在整个研磨过程中润湿、分散和稳定颜料。本研究的重点是使用铬黄、酞菁蓝和氧化红颜料浓缩物配制丙烯酸乳液涂料。配方的开发同时使用了高速分散机（HSD）和珠磨机。对两种研磨技术的产品进行了质量评估。在水基无粘合剂体系中，使用珠磨机、吐温-80、SLS 和椰油琥珀酸酯表面活性剂配制铬黄、酞菁蓝和红色氧化物颜料浓缩物的配方，与使用 HSD 配制的配方相比，粒度分布更窄，颜色更浓。具体来说，与使用 HSD 制备的配方相比，使用珠磨机和上述表面活性剂制备的配方具有更强的着色力。用酞菁蓝和红色氧化物颜料浓缩物以及吐温-80 和椰油琥珀酸酯表面活性剂配制的丙烯酸乳液涂料的色度与用珠磨机配制的标准色度配方相匹配。然而，在 HSD 中使用酞菁蓝颜料浓缩物与 SLS 和油基琥珀酸酯表面活性剂配制的配方与珠磨机制备的标准色调不匹配。

{"title":"Formulation and analysis of acrylic emulsion coatings with chrome yellow, phthalocyanine blue, and red oxide pigments using high speed disperser and bead mill techniques","authors":"","doi":"10.1016/j.jics.2024.101372","DOIUrl":"10.1016/j.jics.2024.101372","url":null,"abstract":"<div><div>A major commercial problem is achieving stable and fine particle pigment dispersion, especially for aqueous pigment dispersions. It is essential to optimize dispersants in order to moisten, disperse, and stabilize pigments throughout the milling process. This study focuses on formulating acrylic emulsion coatings using chrome yellow, phthalocyanine blue, and red oxide pigment concentrates. The formulations were developed using both high-speed dispersers (HSD) and bead mills. A quality evaluation of the products from the two milling techniques was carried out. Formulations made with chrome yellow, phthalocyanine blue, and red oxide pigment concentrates in a water-based, binder-free system using bead mills, Tween-80, SLS, and cocosulphosuccinate surfactants showed narrower particle size distributions and stronger color than those made with HSD. Specifically, formulations prepared with bead mills and the aforementioned surfactants demonstrated superior color strength compared to those prepared with HSD. The color shade of acrylic emulsion coatings formulated with phthalocyanine blue and red oxide pigment concentrates, along with Tween-80 and cocosulphosuccinate surfactants using HSD, matched the standard color shade formulations prepared in bead mills. However, formulations using phthalocyanine blue pigment concentrates with SLS and oleylsulphosuccinate surfactants in HSD did not match the standard color shade prepared in bead mills.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142428659","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

Phytocompound profiling and GC-MS analysis of Lantana camara leaf extract 香樟叶提取物的植物化合物谱分析和气相色谱-质谱分析

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-09-16 DOI: 10.1016/j.jics.2024.101379

The primary objective of this investigation was to conduct an initial analysis of the chemical composition of Lantana camara leaves, with a specific focus on identifying potential pharmacologically active compounds. Gas chromatography-mass spectrometry (GC-MS) was employed to perform a preliminary phytochemical screening on various leaf extracts. The results identified multiple classes of phytoconstituents in Lantana camara leaves, including steroids, terpenoids, flavonoids, quinones, carbohydrates, alkaloids, and phenols. A detailed analysis of the crude aqueous extract using GC-MS identified several biologically active components, such as 13-docosenamide, alpha-hydroxyisocaproic acid, cyclo(L-prolyl-L-valine), and 2,5-piperazinedione etc. These compounds were present in varying proportions, indicating a complex chemical composition within the leaves of Lantana camara. The study's findings suggest that these identified chemicals may contribute to the plant's pharmacological properties and hold significant potential for innovative medical applications. The plant's bioactive compounds, including pyrrolo[1,2-a]pyrazine-1,4-dione, hexadecanoic acid, hexahydro and oleic acid, point to a wide range of possible therapeutic benefits. This investigation provides valuable insights into the chemical constituents of Lantana camara and underscores the potential significance of these compounds in medicinal research. Furthermore, it opens up promising avenues for future studies and the exploration of new pharmaceutical opportunities.

这项研究的主要目的是对香樟叶的化学成分进行初步分析，重点是确定潜在的药理活性化合物。采用气相色谱-质谱法（GC-MS）对各种叶片提取物进行了初步的植物化学筛选。结果发现了香樟叶中的多种植物成分，包括类固醇、萜类、黄酮类、醌类、碳水化合物、生物碱和酚类。利用气相色谱-质谱对粗水提取物进行的详细分析确定了几种具有生物活性的成分，如 13-二十二烯酰胺、α-羟基异己酸、环（L-脯氨酰-L-缬氨酸）和 2,5-哌嗪二酮等。这些化合物的存在比例各不相同，表明香茶菜叶中的化学成分十分复杂。研究结果表明，这些已发现的化学物质可能有助于提高该植物的药理特性，并具有创新医疗应用的巨大潜力。该植物的生物活性化合物包括吡咯并[1,2-a]吡嗪-1,4-二酮、十六烷酸、六氢和油酸，这些化合物可能具有广泛的治疗功效。这项研究为了解香茶菜的化学成分提供了宝贵的资料，并强调了这些化合物在医学研究中的潜在意义。此外，它还为今后的研究和探索新的制药机会开辟了前景广阔的途径。

{"title":"Phytocompound profiling and GC-MS analysis of Lantana camara leaf extract","authors":"","doi":"10.1016/j.jics.2024.101379","DOIUrl":"10.1016/j.jics.2024.101379","url":null,"abstract":"<div><div>The primary objective of this investigation was to conduct an initial analysis of the chemical composition of <em>Lantana camara</em> leaves, with a specific focus on identifying potential pharmacologically active compounds. Gas chromatography-mass spectrometry (GC-MS) was employed to perform a preliminary phytochemical screening on various leaf extracts. The results identified multiple classes of phytoconstituents in <em>Lantana camara</em> leaves, including steroids, terpenoids, flavonoids, quinones, carbohydrates, alkaloids, and phenols. A detailed analysis of the crude aqueous extract using GC-MS identified several biologically active components, such as 13-docosenamide, alpha-hydroxyisocaproic acid, cyclo(L-prolyl-L-valine), and 2,5-piperazinedione etc. These compounds were present in varying proportions, indicating a complex chemical composition within the leaves of <em>Lantana camara</em>. The study's findings suggest that these identified chemicals may contribute to the plant's pharmacological properties and hold significant potential for innovative medical applications. The plant's bioactive compounds, including pyrrolo[1,2-a]pyrazine-1,4-dione, hexadecanoic acid, hexahydro and oleic acid, point to a wide range of possible therapeutic benefits. This investigation provides valuable insights into the chemical constituents of <em>Lantana camara</em> and underscores the potential significance of these compounds in medicinal research. Furthermore, it opens up promising avenues for future studies and the exploration of new pharmaceutical opportunities.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311717","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

Novel therapeutic agents for H5N1 influenza virus through 3D-QSAR, molecular docking, ADMET prediction, and DFT based global reactivity descriptors 通过三维-QSAR、分子对接、ADMET 预测和基于 DFT 的全局反应性描述符研究 H5N1 流感病毒的新型治疗药物

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-09-14 DOI: 10.1016/j.jics.2024.101373

Avian influenza is a severe respiratory disease that can cause catastrophic outbreaks in domestic poultry and wild birds as well as significant risks to people. This has motivated many researchers to develop new, effective neuraminidase (NA) inhibitors to treat this serious infection. In this context, this study aims to develop new potential NA inhibitors using five computational methods. A three-dimensional quantitative structure-activity relationship (3D-QSAR) comparative molecular similarity indices analysis (CoMSIA) was performed on a set of N-substituted Oseltamivir derivatives as anti-influenza agents. As a result, the best CoMSIA model was robust and predictive (R² = 0.966, Q² = 0.772, and

R_{pred}^{2}

= 0.721). Based on the contour map analysis, 17 new NA inhibitors with high-predicted inhibitory activity were developed. Molecular docking was used to discover the binding modes and interactions between the 17 newly designed NA compounds and the corresponding NA protein. Based on the absorption, distribution, metabolism, elimination, and toxicity (ADMET) properties, the compounds C10, C11, C12, C15, C16, and C17 have good drug-likeness and pharmacokinetics properties and could be new promising anti-influenza drugs. The six leading compounds further went through biological activity spectra prediction and quantum method density functional theory (DFT) study, which confirmed the trends and the utility of 3D-QSAR CoMSIA and molecular docking in developing new NA inhibitors.

禽流感是一种严重的呼吸道疾病，可导致家禽和野生鸟类爆发灾难性疫情，并对人类造成严重危害。这促使许多研究人员开发新的、有效的神经氨酸酶（NA）抑制剂来治疗这种严重的感染。在此背景下，本研究旨在利用五种计算方法开发新的潜在 NA 抑制剂。研究人员对一组作为抗流感药物的 N-取代奥司他韦衍生物进行了三维定量结构-活性关系（3D-QSAR）比较分子相似性指数分析（CoMSIA）。结果表明，最佳 CoMSIA 模型具有稳健性和预测性（R2 = 0.966，Q2 = 0.772，Rpred2 = 0.721）。根据等高线图分析，开发出 17 种具有高预测抑制活性的新 NA 抑制剂。通过分子对接发现了17种新设计的NA化合物与相应NA蛋白的结合模式和相互作用。根据吸收、分布、代谢、消除和毒性（ADMET）特性，C10、C11、C12、C15、C16和C17化合物具有良好的药物相似性和药代动力学特性，可以成为有前途的抗流感新药。这六个主要化合物还进一步进行了生物活性谱预测和量子方法密度泛函理论（DFT）研究，证实了三维-QSAR CoMSIA和分子对接在开发新的NA抑制剂方面的趋势和作用。

{"title":"Novel therapeutic agents for H5N1 influenza virus through 3D-QSAR, molecular docking, ADMET prediction, and DFT based global reactivity descriptors","authors":"","doi":"10.1016/j.jics.2024.101373","DOIUrl":"10.1016/j.jics.2024.101373","url":null,"abstract":"<div><div>Avian influenza is a severe respiratory disease that can cause catastrophic outbreaks in domestic poultry and wild birds as well as significant risks to people. This has motivated many researchers to develop new, effective neuraminidase (NA) inhibitors to treat this serious infection. In this context, this study aims to develop new potential NA inhibitors using five computational methods. A three-dimensional quantitative structure-activity relationship (3D-QSAR) comparative molecular similarity indices analysis (CoMSIA) was performed on a set of N-substituted Oseltamivir derivatives as anti-influenza agents. As a result, the best CoMSIA model was robust and predictive (R<sup>2</sup> = 0.966, Q<sup>2</sup> = 0.772, and <span><math><mrow><msubsup><mi>R</mi><mtext>pred</mtext><mn>2</mn></msubsup></mrow></math></span> = 0.721). Based on the contour map analysis, 17 new NA inhibitors with high-predicted inhibitory activity were developed. Molecular docking was used to discover the binding modes and interactions between the 17 newly designed NA compounds and the corresponding NA protein. Based on the absorption, distribution, metabolism, elimination, and toxicity (ADMET) properties, the compounds <strong>C10</strong>, <strong>C11</strong>, <strong>C12</strong>, <strong>C15</strong>, <strong>C16</strong>, and <strong>C17</strong> have good drug-likeness and pharmacokinetics properties and could be new promising anti-influenza drugs. The six leading compounds further went through biological activity spectra prediction and quantum method density functional theory (DFT) study, which confirmed the trends and the utility of 3D-QSAR CoMSIA and molecular docking in developing new NA inhibitors.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142314462","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

Sphere-like Nb2O5 nanoparticles by waste Brassica oleracea leaf extract for lead removal and photocatalytic degradation of methylene blue dye 利用废弃甘蓝叶提取物制备球状 Nb2O5 纳米粒子，用于脱铅和光催化降解亚甲基蓝染料

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-09-14 DOI: 10.1016/j.jics.2024.101377

Currently, water-soluble pollutants such as hazardous chemicals and pigments create severe environmental hazards. Heavy metals such as lead, chromium, mercury, and arsenic were dangerous to living beings even at very low levels. To overcome this limitation, Nb₂O₅ nanoparticles were created utilizing a novel green approach. Based on plant components, green technique is a low-cost, safe, and environmentally good solution. In the present inquiry, we employ phytonutrients from waste Brassica oleracea leaf juice as a capping and reducing component. The product was evaluated using XRD, FT-IR, UV, SEM, and TEM techniques. The findings showed that the produced Nb₂O₅ NPs had a sphere-like geometry having a median particle dimension of 9 nm confirmed by XRD analysis. SEM study reveals ultrafine, homogeneous morphological agglomerations and uniform granules in TEM analysis, 10–15 nm particles predicted by crystallography, orthorhombic Nb₂O₅ (001) planes matching 0.39 nm lattice edge measurement error, and a clearly defined SAED diffract signal implying polycrystalline calcined powder. Excitation absorbance bands at 350 nm may be caused by charged balancing in the Nb–O–Nb architecture increasing oxygen concentration confirmed by UV–Vis analysis. The Nb₂O₅ nanosphere has a surface area of 120 m²/g, 0.592 cm²/g of pores, and a mean pore dimension of 15.2 nm, determined using Barrett-Joyner-Halenda (BJH). A sequential Adsorption capacities assay shown that it is an effective absorber used to eliminate Pb (II) ions from aqueous solutions. Adsorbents was able to be readily removed from the resultant fluid and recycled repeatedly. The produced Nb₂O₅ Nanoparticles are capable of removing toxic heavy metals and synthetic colors from polluted waterways.

目前，危险化学品和颜料等水溶性污染物对环境造成了严重危害。铅、铬、汞和砷等重金属即使含量很低，也会对人体造成危害。为了克服这一限制，我们采用了一种新颖的绿色方法来制造 Nb2O5 纳米粒子。基于植物成分的绿色技术是一种低成本、安全且环保的解决方案。在本研究中，我们利用废弃甘蓝叶汁中的植物营养素作为封盖和还原成分。使用 XRD、FT-IR、UV、SEM 和 TEM 技术对产品进行了评估。研究结果表明，经 XRD 分析证实，制得的 Nb2O5 NPs 具有球状几何形状，中值粒径为 9 纳米。扫描电子显微镜研究显示，在 TEM 分析中存在超细、均质的形态团聚和均匀的颗粒，结晶学预测的颗粒为 10-15 nm，正方体 Nb2O5 (001) 平面与 0.39 nm 的晶格边缘测量误差相匹配，清晰的 SAED 衍射信号意味着多晶煅烧粉末。紫外可见光分析证实，350 纳米波长处的激发吸光带可能是由于 Nb-O-Nb 结构中的带电平衡导致氧浓度增加所致。根据 Barrett-Joyner-Halenda (BJH) 方法测定，Nb2O5 纳米球的表面积为 120 m2/g，孔径为 0.592 cm2/g，平均孔径为 15.2 nm。连续吸附容量测定表明，它是一种有效的吸附剂，可用于消除水溶液中的铅（II）离子。吸附剂能够很容易地从产生的液体中去除并反复循环使用。生产出的 Nb2O5 纳米粒子能够去除受污染水道中的有毒重金属和合成色素。

{"title":"Sphere-like Nb2O5 nanoparticles by waste Brassica oleracea leaf extract for lead removal and photocatalytic degradation of methylene blue dye","authors":"","doi":"10.1016/j.jics.2024.101377","DOIUrl":"10.1016/j.jics.2024.101377","url":null,"abstract":"<div><div>Currently, water-soluble pollutants such as hazardous chemicals and pigments create severe environmental hazards. Heavy metals such as lead, chromium, mercury, and arsenic were dangerous to living beings even at very low levels. To overcome this limitation, Nb<sub>2</sub>O<sub>5</sub> nanoparticles were created utilizing a novel green approach. Based on plant components, green technique is a low-cost, safe, and environmentally good solution. In the present inquiry, we employ phytonutrients from waste <em>Brassica oleracea</em> leaf juice as a capping and reducing component. The product was evaluated using XRD, FT-IR, UV, SEM, and TEM techniques. The findings showed that the produced Nb<sub>2</sub>O<sub>5</sub> NPs had a sphere-like geometry having a median particle dimension of 9 nm confirmed by XRD analysis. SEM study reveals ultrafine, homogeneous morphological agglomerations and uniform granules in TEM analysis, 10–15 nm particles predicted by crystallography, orthorhombic Nb<sub>2</sub>O<sub>5</sub> (001) planes matching 0.39 nm lattice edge measurement error, and a clearly defined SAED diffract signal implying polycrystalline calcined powder. Excitation absorbance bands at 350 nm may be caused by charged balancing in the Nb–O–Nb architecture increasing oxygen concentration confirmed by UV–Vis analysis. The Nb<sub>2</sub>O<sub>5</sub> nanosphere has a surface area of 120 m<sup>2</sup>/g, 0.592 cm<sup>2</sup>/g of pores, and a mean pore dimension of 15.2 nm, determined using Barrett-Joyner-Halenda (BJH). A sequential Adsorption capacities assay shown that it is an effective absorber used to eliminate Pb (II) ions from aqueous solutions. Adsorbents was able to be readily removed from the resultant fluid and recycled repeatedly. The produced Nb<sub>2</sub>O<sub>5</sub> Nanoparticles are capable of removing toxic heavy metals and synthetic colors from polluted waterways.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328133","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

Enhanced performance of coal-based adsorbents in removing phenols from highly concentrated coking wastewater: Targeting large-scale applications 提高煤基吸附剂去除高浓度焦化废水中酚类物质的性能：以大规模应用为目标

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-09-14 DOI: 10.1016/j.jics.2024.101376

Coking wastewater threatens the ecology and environment significantly, but it still has challenges in the efficient removal of organic contaminants due to its complex composition and inadequate biochemical properties. Low-cost coal-based material has potential in treating coking wastewater due to its special structure and surface oxygenic functional groups. In this work, gangue-based materials were modified in different ways and applied to coking wastewater treatment. Combined with the comprehensive analysis of the adsorbents' morphology, structure, and composition with SEM, XRD, FT-IR, XPS, etc., the adsorption behaviors and regeneration properties were extensively investigated. Notably the adsorption and regeneration capacity of the adsorbents are significantly enhanced after modification, BY-C2 exhibits a remarkable COD removal rate of 90.2 % from real coking wastewater, which remains stable at 72.0 % even after 10 cycles. The pseudo-second-order kinetic model and Freundlich isotherm model are found to fit well with the adsorption processes of phenolic compounds in coking wastewater. The adsorption mechanism involves hydrogen bonding, van der Waals' force, capillary forces and electrostatic attraction. This work paves the way for the large-scaled application of coal-based adsorbents in coking wastewater treatment and the subsequent recycling of high-valued organic pollutants.

焦化废水对生态和环境的威胁很大，但由于其成分复杂、可生化性不足，在有效去除有机污染物方面仍面临挑战。低成本煤基材料因其特殊的结构和表面含氧官能团，在处理焦化废水方面具有潜力。本研究对煤矸石基材料进行了不同的改性，并将其应用于焦化废水处理。结合 SEM、XRD、FT-IR、XPS 等对吸附剂形貌、结构和组成的综合分析，对其吸附行为和再生性能进行了广泛的研究。结果表明，改性后吸附剂的吸附能力和再生能力显著提高，BY-C2 对实际焦化废水中 COD 的去除率高达 90.2%，即使在 10 次循环后仍能稳定在 72.0%。假二阶动力学模型和 Freundlich 等温线模型与焦化废水中酚类化合物的吸附过程十分吻合。吸附机理涉及氢键、范德华力、毛细管力和静电吸引。这项工作为煤基吸附剂在焦化废水处理中的大规模应用以及后续高价值有机污染物的回收利用铺平了道路。

{"title":"Enhanced performance of coal-based adsorbents in removing phenols from highly concentrated coking wastewater: Targeting large-scale applications","authors":"","doi":"10.1016/j.jics.2024.101376","DOIUrl":"10.1016/j.jics.2024.101376","url":null,"abstract":"<div><p>Coking wastewater threatens the ecology and environment significantly, but it still has challenges in the efficient removal of organic contaminants due to its complex composition and inadequate biochemical properties. Low-cost coal-based material has potential in treating coking wastewater due to its special structure and surface oxygenic functional groups. In this work, gangue-based materials were modified in different ways and applied to coking wastewater treatment. Combined with the comprehensive analysis of the adsorbents' morphology, structure, and composition with SEM, XRD, FT-IR, XPS, etc., the adsorption behaviors and regeneration properties were extensively investigated. Notably the adsorption and regeneration capacity of the adsorbents are significantly enhanced after modification, BY-C2 exhibits a remarkable COD removal rate of 90.2 % from real coking wastewater, which remains stable at 72.0 % even after 10 cycles. The pseudo-second-order kinetic model and Freundlich isotherm model are found to fit well with the adsorption processes of phenolic compounds in coking wastewater. The adsorption mechanism involves hydrogen bonding, van der Waals' force, capillary forces and electrostatic attraction. This work paves the way for the large-scaled application of coal-based adsorbents in coking wastewater treatment and the subsequent recycling of high-valued organic pollutants.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142241991","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

In vitro cytotoxicity activity (MTT assay), experimental spectral investigations, quantum computational, solvents performance, and biological evaluation on N-tert-Butoxycarbonylimidazole N-叔丁氧羰基咪唑的体外细胞毒性活性（MTT 试验）、实验光谱研究、量子计算、溶剂性能和生物学评价

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-09-13 DOI: 10.1016/j.jics.2024.101366

N-tert-Butoxy carbonyl imidazole is investigated computationally and compared with experimental results. Also, vitro assay studies are done. Computational techniques are cost effective and less time-consuming process. DFT techniques with basis set B3LYP are executed on the title compound which gives accurate and efficient results thus significant in drug design. Optimized geometry is developed and for detailed geometry FT IR, FT RAMAN are done. UV, FMO, NLO, NBO are the studies carried out to get electronic properties of N-tert-Butoxy carbonyl imidazole. Studies with Different green solvents such as water, DMSO with IEFPCM solvation model are carried out along with gas phase. LOL, ELF, MEP and RDG studies are done for topological analysis. Experimental studies such as FT IR, FT RAMAN, UV were done in supporting theoretical results. Drug likeness, Molecular docking studies are done in analyzing biological activity of N-tert-Butoxy carbonyl imidazole. Results suggests that this compound has a good potential in treating cervical cancer and nontoxic in nature. Also, vitro assay studies are done on the title compound and cytotoxicity has been identified.

对 N-叔丁氧羰基咪唑进行了计算研究，并与实验结果进行了比较。此外，还进行了体外检测研究。计算技术成本效益高，耗时少。以 B3LYP 为基础集的 DFT 技术对标题化合物进行了计算，得出了准确而有效的结果，因此在药物设计中具有重要意义。对几何形状进行了优化，并对详细的几何形状进行了傅立叶变换红外光谱（FT IR）和傅立叶变换拉曼光谱（FT RAMAN）分析。为了获得 N-叔丁氧羰基咪唑的电子特性，还进行了 UV、FMO、NLO 和 NBO 研究。利用不同的绿色溶剂，如水、DMSO 和 IEFPCM 溶解模型，以及气相进行了研究。对拓扑分析进行了 LOL、ELF、MEP 和 RDG 研究。为支持理论结果，还进行了傅立叶变换红外光谱、傅立叶变换拉曼光谱和紫外光谱等实验研究。为分析 N-叔丁氧羰基咪唑的生物活性，还进行了药物相似性和分子对接研究。结果表明，该化合物在治疗宫颈癌方面具有良好的潜力，而且无毒。此外，还对标题化合物进行了体外检测研究，并确定了其细胞毒性。

{"title":"In vitro cytotoxicity activity (MTT assay), experimental spectral investigations, quantum computational, solvents performance, and biological evaluation on N-tert-Butoxycarbonylimidazole","authors":"","doi":"10.1016/j.jics.2024.101366","DOIUrl":"10.1016/j.jics.2024.101366","url":null,"abstract":"<div><div>N-<em>tert</em>-Butoxy carbonyl imidazole is investigated computationally and compared with experimental results. Also, vitro assay studies are done. Computational techniques are cost effective and less time-consuming process. DFT techniques with basis set B3LYP are executed on the title compound which gives accurate and efficient results thus significant in drug design. Optimized geometry is developed and for detailed geometry FT IR, FT RAMAN are done. UV, FMO, NLO, NBO are the studies carried out to get electronic properties of N-<em>tert</em>-Butoxy carbonyl imidazole. Studies with Different green solvents such as water, DMSO with IEFPCM solvation model are carried out along with gas phase. LOL, ELF, MEP and RDG studies are done for topological analysis. Experimental studies such as <span>FT</span> IR, <span>FT</span> RAMAN, <span>UV</span> were done in supporting theoretical results. Drug likeness, Molecular docking studies are done in analyzing biological activity of N-<em>tert</em>-Butoxy carbonyl imidazole. Results suggests that this compound has a good potential in treating cervical cancer and nontoxic in nature. Also, vitro assay studies are done on the title compound and cytotoxicity has been identified.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142323952","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

Green synthesis of ZnO nanoparticles in Zinc chloride:Choline chloride deep eutectic solvent-characterization antibacterial and antioxidant agents 在氯化锌：氯化胆碱深共晶溶剂中绿色合成 ZnO 纳米粒子--抗菌剂和抗氧化剂的特性研究

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-09-13 DOI: 10.1016/j.jics.2024.101375

To assess the effectiveness of zinc oxide nanoparticles (ZnO NPs) in scavenging free radicals and inhibiting the development of bacteria, they are synthesized in a deep eutectic solvent mixture of zinc chloride and choline chloride (ZC-DES). Zn–O exhibits vibrational and stretching modes at 619 cm⁻¹ and 1607 cm⁻¹, respectively, as determined by FTIR spectroscopy. The UV–Vis spectra analyses are used to calculate the band gap values for the green synthesized nanoparticle. The XRD diffractogram demonstrates the nanocrystalline nature of ZnO NPs. ZnO NPs effectively limit E. coli growth at 1000 g/disc, exhibiting a 13 mm zone of inhibition. They scavenge 54.12 % DPPH and 47.13 % DMPD free radicals at 1000 g/mL. Hence, the synthesized zinc oxide nanoparticles can be used for biomedical applications due to their antibacterial properties.

为了评估氧化锌纳米粒子（ZnO NPs）清除自由基和抑制细菌发展的效果，我们在氯化锌和氯化胆碱的深共晶混合溶剂（ZC-DES）中合成了氧化锌纳米粒子。通过傅立叶变换红外光谱测定，Zn-O 的振动模式和伸展模式分别为 619 cm-1 和 1607 cm-1。紫外可见光谱分析用于计算绿色合成纳米粒子的带隙值。XRD 衍射图显示了氧化锌纳米粒子的纳米晶体性质。在 1000 克/盘的条件下，氧化锌纳米粒子能有效限制大肠杆菌的生长，显示出 13 毫米的抑制区。在 1000 克/毫升的条件下，它们能清除 54.12% 的 DPPH 和 47.13% 的 DMPD 自由基。因此，由于其抗菌特性，合成的氧化锌纳米粒子可用于生物医学应用。

引用次数: 0

Phytochemical screening and quantitative analysis, FTIR and GC-MS analysis of Costus pictus D. Don ex Lindl. Leaf extracts – A potential therapeutic herb 对Costus pictus D. Don ex Lindl.叶提取物--一种潜在的治疗草药

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-09-12 DOI: 10.1016/j.jics.2024.101362

Many medicinal plants play an essential role in medicine to prevent diseases due to the presence of several active chemicals. An effective strategy to combat non-communicable disease epidemics has been to introduce bioactive compounds from natural sources. Costus pictus is a versatile species which have exhibited beneficial properties against a variety of diseases. Multiple bioactive substances found in C. pictus have properties that are hypolipidemic, anti-hypertension, and anti-diabetic. GC-MS profiling revealed that the presence of (1alpha,2beta,5alpha)-2,6,6-trimethyl bicyclo [3.1.1] heptane, (Z)-9-Octadecenoic acid methyl ester, 1,2,4-Benzenetricarboxylic acid,-dodecyl dimethyl ester, 1-Hexanol, 2-ethyl-, 2,4-bis(1,1-dimethyl ethyl)-phenol, 2-Methoxy-4-vinylphenol, Benzeneethanamine, D-delta-tocopherol, Hexadecanoic acid, methyl ester, Methyl stearate, Phytol, and Phytol, acetate, β-Lapachone, 1,2,3-Propanetriol, 1-acetate, 2,6-Dihydroxynaphthalene, Benzene, (1- methyldodecyl)-, Curan-17-oic acid, 2,16-didehydro-20-hydroxy-, methyl ester, Phytol, (R)-(−)-(Z)-14-Methyl-8-hexadecen-1-ol, and Docosatrienoic acid and FTIR spectrum confirmed the presence of identified chemical compounds in C. pictus. The current findings support the necessity for further scientific studies that are beneficial to human health and therapeutic potential.

由于含有多种活性化学物质，许多药用植物在预防疾病方面发挥着重要作用。从天然资源中引入生物活性化合物是抗击非传染性疾病流行的有效策略。象拔蚌是一种用途广泛的物种，对多种疾病都有益处。在象拔蚌中发现的多种生物活性物质具有降血脂、抗高血压和抗糖尿病的特性。气相色谱-质谱分析表明，象拔蚌中含有 (1alpha,2beta,5alpha)-2,6,6-三甲基双环 [3.1.1]庚烷、(Z)-9-十八碳烯酸甲酯、1,2,4-苯三羧酸-十二烷基二甲酯、1-己醇、2-乙基、2,4-双（1,1-二甲基乙基）-苯酚、2-甲氧基-4-乙烯基苯酚、2-甲氧基-4-乙烯基苯酚、2-甲氧基-4-乙烯基苯酚、2-甲氧基-4-乙烯基苯酚、2-甲氧基-4-乙烯基苯酚、苯乙胺、D-δ-生育酚、十六烷酸甲酯、硬脂酸甲酯、植物醇和植物醇乙酸酯、β-拉帕醌、1,2,3-丙三醇、1-乙酸酯、2,6-二羟基萘、苯、（1-甲基十二烷基）-、莪术-17-酸、2,16-二脱氢-20-羟基、甲酯、植物醇、(R)-(-)-(Z)-14-甲基-8-十六烯-1-醇和二十二碳三烯酸。傅立叶变换红外光谱证实了 C. pictus 中存在已确定的化学物质。目前的研究结果表明，有必要进一步开展有利于人类健康和治疗潜力的科学研究。

{"title":"Phytochemical screening and quantitative analysis, FTIR and GC-MS analysis of Costus pictus D. Don ex Lindl. Leaf extracts – A potential therapeutic herb","authors":"","doi":"10.1016/j.jics.2024.101362","DOIUrl":"10.1016/j.jics.2024.101362","url":null,"abstract":"<div><p>Many medicinal plants play an essential role in medicine to prevent diseases due to the presence of several active chemicals. An effective strategy to combat non-communicable disease epidemics has been to introduce bioactive compounds from natural sources. <em>Costus pictus</em> is a versatile species which have exhibited beneficial properties against a variety of diseases. Multiple bioactive substances found in <em>C. pictus</em> have properties that are hypolipidemic, anti-hypertension, and anti-diabetic. GC-MS profiling revealed that the presence of (1alpha,2beta,5alpha)-2,6,6-trimethyl bicyclo [3.1.1] heptane, (<em>Z</em>)-9-Octadecenoic acid methyl ester, 1,2,4-Benzenetricarboxylic acid,-dodecyl dimethyl ester, 1-Hexanol, 2-ethyl-, 2,4-bis(1,1-dimethyl ethyl)-phenol, 2-Methoxy-4-vinylphenol, Benzeneethanamine, D-delta-tocopherol, Hexadecanoic acid, methyl ester, Methyl stearate, Phytol, and Phytol, acetate, β-Lapachone, 1,2,3-Propanetriol, 1-acetate, 2,6-Dihydroxynaphthalene, Benzene, (1- methyldodecyl)-, Curan-17-oic acid, 2,16-didehydro-20-hydroxy-, methyl ester, Phytol, (<em>R</em>)-(−)-(<em>Z</em>)-14-Methyl-8-hexadecen-1-ol, and Docosatrienoic acid and FTIR spectrum confirmed the presence of identified chemical compounds in <em>C. pictus.</em> The current findings support the necessity for further scientific studies that are beneficial to human health and therapeutic potential.</p></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":null,"pages":null},"PeriodicalIF":3.2,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232919","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