Journal of the Indian Chemical Society最新文献_第5页

Techno-economic analysis of arsenic (III) removal using spiral wound polyethersulfone nanofiltration membrane at pilot scale 利用螺旋缠绕聚醚砜纳滤膜在中试规模上去除砷 (III) 的技术经济分析

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-03 DOI: 10.1016/j.jics.2024.101408

In this work, the influence of initial solution pH on membrane performance was carried out for arsenic (III) removal using spiral wound polyethersulfone (HFN300) Nanofiltration membrane at pilot scale. The rejection percentage was found to increase from 49 % to 96 % while increasing initial solution pH from 4 to 10. Speciation of arsenic, solute-membrane affinity, electric-migration effect along with convection and diffusion were found to be dominant mechanisms for arsenic removal. Donnan Steric Pore Model was selected to estimate the membrane parameters including pore radius (0.313 nm), membrane thickness (2.17 μm), and membrane charge density (−3.56 mol/m3).Excellent agreements were found between the experimental and simulated values for all the studied pH range. Selected model works satisfactorily within 10 % of error for both rejection percentage and permeate flow. Economic feasibility study was carried out for the rural population (India) and total annualized cost was found to be USD 0.90/m³ that seems both reasonable and affordable for arsenic free drinking water. It can be concluded that annualized production cost was dependent on membrane lifespan, electricity tariff, per capita, population size, arsenic feed concentration, etc. The result obtained in the study suggests the feasibility of using the NF process in removing arsenic from contaminated water. Overall, the study provides valuable insights into the mechanisms governing arsenic (III) removal through nanofiltration process using spiral wound polyethersulfone nanofiltration membrane at pilot scale, demonstrating the effectiveness of pH optimization and membrane modelling in improving removal efficiency, which can contribute to the development of cost-effective solutions for safe drinking water in arsenic-affected rural areas.

在这项工作中，使用螺旋缠绕聚醚砜（HFN300）纳滤膜进行了中试，研究了初始溶液 pH 值对膜性能的影响，以去除砷（III）。结果发现，当初始溶液 pH 值从 4 升至 10 时，去除率从 49% 上升至 96%。研究发现，砷的种类、溶质与膜的亲和力、电迁移效应以及对流和扩散是砷去除的主要机制。在所有研究的 pH 值范围内，实验值和模拟值都非常吻合。在所有研究的 pH 值范围内，实验值和模拟值都非常吻合。所选模型在排斥率和渗透流量方面的误差都在 10% 以内，效果令人满意。针对农村人口（印度）进行了经济可行性研究，发现年化总成本为 0.90 美元/立方米，这对于无砷饮用水来说似乎既合理又负担得起。可以得出的结论是，年化生产成本取决于膜寿命、电费、人均、人口数量、砷原料浓度等。研究结果表明，使用纳滤工艺去除受污染水中的砷是可行的。总之，该研究为在中试规模上使用螺旋缠绕聚醚砜纳滤膜通过纳滤工艺去除砷（III）的机制提供了宝贵的见解，证明了 pH 值优化和膜建模在提高去除效率方面的有效性，有助于为受砷影响的农村地区开发具有成本效益的安全饮用水解决方案。

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引用次数: 0

Process optimization of victoria blue dye removal using polypyrrole-encapsulated zirconium oxide: Mechanistic pathway and economic assessment 使用聚吡咯封装氧化锆去除维多利亚蓝染料的工艺优化：机理途径和经济评估

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-02 DOI: 10.1016/j.jics.2024.101407

In this study, an organometallic composite, namely a polypyrrole-encapsulated zirconium oxide (ZrO₂/PPy) nanocomposite, was developed and used to eliminate Victoria blue dye (VB) from water system. Specific surface area of the ZrO₂/PPy obtained from BET study was observed to be 61.822 m²/g. Solution pH of 7.0, ZrO₂/PPy nanocomposite dose of 0.8 g/L, sonication period of 40 min and initial VB dye concentration of 50 mg/L were chosen as optimal test parameters, at which 86.23 (±1.15) % of VB dye elimination was observed. The VB dye uptake process follows pseudo-second-order kinetic model and Langmuir isotherm model, with the later providing the maximum VB dye adsorption capacity of ZrO₂/PPy nanocomposite as 238.09 mg/g. Thermodynamics study suggests the spontaneous (ΔG^o< 0) and endothermic (ΔH^o> 0) nature of the adsorption study. Food processing wastewater causes maximum hindrance (∼20 (±0.90) % −25 (±1.03) %) in the VB dye uptake process while the presence of phosphate (PO₄³⁻) ions can create highest interference (∼17 (±0.93) % −19 (±1.08) %) in the VB dye uptake process. At the optimum test parameter values (adsorbent dose: 1.3 g/L, initial VB dye concentration: 20 mg/L, sonication period: 70 min) as suggested by response surface methodology (RSM), maximum VB dye elimination of ∼96 % was observed. Electrostatic attraction, π–π interaction and hydrogen bond formation are amongst the major uptake mechanisms. Regeneration study indicates ∼19 (±1.36) % of decrease in VB dye elimination (%) after fifth cycle of reuse. The lab scale and industrial scale fabrication expense of 1.0 kg of ZrO₂/PPy nanocomposite were obtained as 75.74 and 22.20 USD, respectively. The findings of this study suggest the potential of ZrO₂/PPy nanocomposite as an effective and economically viable adsorbent to eliminate VB dye from wastewater.

本研究开发了一种有机金属复合材料，即聚吡咯-封装氧化锆（ZrO2/PPY）纳米复合材料，并将其用于消除水体系中的维多利亚蓝染料（VB）。根据 BET 研究，ZrO2/PPY 的比表面积为 61.822 m2/g。选择溶液 pH 值为 7.0、ZrO2/PPY 纳米复合材料剂量为 0.8 g/L、超声时间为 40 分钟、初始 VB 染料浓度为 50 mg/L 作为最佳试验参数，观察到 VB 染料去除率为 86.23 (±1.15) %。VB 染料的吸附过程遵循伪二阶动力学模型和 Langmuir 等温线模型，后者得出 ZrO2/PPy 纳米复合材料的最大 VB 染料吸附容量为 238.09 mg/g。热力学研究表明，吸附研究具有自发（ΔGo< 0）和内热（ΔHo> 0）的性质。食品加工废水对 VB 染料吸附过程的阻碍最大（∼20 (±0.90) % -25 (±1.03) %），而磷酸盐（PO43-）离子对 VB 染料吸附过程的干扰最大（∼17 (±0.93) % -19 (±1.08) %）。在最佳试验参数值（吸附剂剂量：1.3 g/L，VB 染料初始浓度：20 mg/L，超声处理时间：70 min）下，VB 染料的吸附率为 0.5%：根据响应面法（RSM）的建议，VB 染料的最大去除率为 ∼96 %。静电吸引、π-π 相互作用和氢键形成是主要的吸收机制。再生研究表明，在第五次循环使用后，VB 染料消除率（%）下降了 19（±1.36）%。1.0 千克 ZrO2/PPy 纳米复合材料的实验室规模和工业规模制造成本分别为 75.74 美元和 22.20 美元。该研究结果表明，ZrO2/PPY 纳米复合材料作为一种有效且经济可行的吸附剂，具有去除废水中 VB 染料的潜力。

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引用次数: 0

Voltammetric and electro-kinetic assessment of prucalopride at MnO2-rGO fabricated pencil graphite electrode 在 MnO2-rGO 制成的铅笔石墨电极上对普鲁卡必利进行伏安和电动力学评估

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-02 DOI: 10.1016/j.jics.2024.101405

Development and design of rGO-based nanocomposite-modified carbon-based electrodes are necessary to enhance the selectivity and desired selectivity of the voltammetric sensors. In this work, a manganese dioxide-reduced graphene oxide (MnO₂-rGO) fabricated pencil graphite electrode is described for the detection of prucalopride (PRU), which is used to treat chronic idiopathic constipation. A simple cost effective hydrothermal method was used to synthesize the needle-shaped MnO₂. The MnO₂-rGO nanocomposite was characterized using XRD, SEM, and FTIR spectroscopy to examine its microstructure and morphology. The results revealed that MnO₂ needles are distributed on the flakes of the rGO, thereby enhancing the electro-catalytic activity of MnO₂-rGO/PGE. The electrochemical performance of the developed MnO₂-rGO/PGE was examined using CV, chronocoulometry, SWSV, and DPSV methods. The diffusion-controlled oxidation of the PRU at the MnO₂-rGO/PGE produces an irreversible peak in all the voltammograms which were used to calculate several electro-kinetic parameters like electron transfer coefficient (α = 0.598), diffusion coefficient (D_o = 1.62 × 10⁻⁵ cm²s⁻¹), surface coverage (Γ^o = 1.55 × 10⁻⁹ molcm⁻²), and effective surface area. Furthermore, advanced SWSV and DPSV methods are proposed for the accurate, selective, and sensitive detection of the PRU in pharmaceutical samples. The reported values of detection limit (LOD) for the proposed SWSV and DPSV methods are 20.39 μM and 14.53 μM, respectively, which make them eco-friendly and affordable alternative tools for the quantification of the PRU in pharmaceutical samples.

开发和设计基于 rGO 的纳米复合材料改性碳基电极对于提高伏安传感器的选择性和预期选择性非常必要。在这项工作中，描述了一种二氧化锰还原氧化石墨烯（MnO2-rGO）制备的铅笔石墨电极，用于检测普鲁卡必利（PRU），普鲁卡必利用于治疗慢性特发性便秘。该研究采用了一种成本低廉的水热法合成针状二氧化锰。利用 XRD、SEM 和傅立叶变换红外光谱对 MnO2-rGO 纳米复合材料的微观结构和形态进行了表征。结果表明，MnO2 针分布在 rGO 的薄片上，从而提高了 MnO2-rGO/PGE 的电催化活性。研究人员采用 CV 法、计时器法、SWSV 法和 DPSV 法检测了所开发的 MnO2-rGO/PGE 的电化学性能。PRU 在 MnO2-rGO/PGE 上的扩散控制氧化作用在所有伏安图中都产生了不可逆峰，这些不可逆峰被用来计算多个电动力学参数，如电子转移系数（α = 0.598）、扩散系数（Do = 1.62 × 10-5 cm2s-1）、表面覆盖率（Γo = 1.55 × 10-9 molcm-2）和有效表面积。此外，还提出了先进的 SWSV 和 DPSV 方法，用于准确、选择性和灵敏地检测药物样品中的 PRU。所提出的 SWSV 和 DPSV 方法的检测限 (LOD) 值分别为 20.39 μM 和 14.53 μM，这使它们成为药物样品中 PRU 定量的环保且经济实惠的替代工具。

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引用次数: 0

Multifaceted insights into Cu(II) complexes with bis(benzimidazole) ligands: Structural investigation, theoretical studies, cytotoxicity evaluation, and antioxidant summarizing 双（苯并咪唑）配体 Cu（II）配合物的多方面见解：结构调查、理论研究、细胞毒性评估和抗氧化总结

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-02 DOI: 10.1016/j.jics.2024.101410

In this study, the synthesized two new ligands, namely bis(1H-benzo[d]imidazole-1-yl) methane [L1] and 1,2-bis(1H-benzo[d]imidazole-1-yl) ethane [L2], from benzimidazole. They chose 1,2-dibromomethane and 1,2-dibromoethane as they are widely used in environmental catalysis and as ligands in conjugated configurations. The researchers were able to synthesize the Cu(II) complexes, [Cu(L1)₂]Cl₂ or [1] and [Cu(L2)₂]Cl₂ or [2], at room temperature. They used several analytical techniques, including elemental analysis, magnetic moment measurement, UV–visible spectroscopy, FT-IR spectroscopy, FT-Raman spectroscopy, NMR spectroscopy (including ¹H, ¹³C, DEPT-135, HSQC, and HMBC techniques), ESI-MS analysis, thermogravimetric analysis, and ESR spectroscopy, to characterize the synthesized compounds. They found that the ESR spectra of complexes [1] and [2] suggest that both metal complexes have square planar coordination spheres. In the DFT study of the geometrical optimization of both complexes, the central plane consists of the Cu metal atom connected to four nitrogen atoms. The Cu–N bond lengths are measured at 2.194 Å for [1] and 2.176 Å for [2] whereas the FMO theory's slight reduction in the HOMO-LUMO gap for [2] suggests that it is more reactive and less stable compared to [1]. In addition, the researchers tested the effect of these compounds on human cervical cancer cell lines (HeLa) which showed significant cytotoxic effects under laboratory conditions. Complex [2] had a significant inhibitory impact on the growth of cancer cells. The researchers also assessed the antioxidant effects of the ligands and metal complexes using DPPH, OH, and NO assays and found that [2] had the most potent inhibitory effect on the radicals, with IC₅₀ values of 36.11 μM (DPPH), 28.18 μM (OH), and 26.20 μM (NO).

在这项研究中，他们从苯并咪唑中合成了两种新配体，即双（1H-苯并[d]咪唑-1-基）甲烷[L1]和 1,2-双（1H-苯并[d]咪唑-1-基）乙烷[L2]。他们之所以选择 1,2- 二溴甲烷和 1,2- 二溴乙烷，是因为它们被广泛用于环境催化和共轭构型中的配体。研究人员能够在室温下合成 Cu(II) 复合物 [Cu(L1)2]Cl2 或 [1] 和 [Cu(L2)2]Cl2 或 [2]。他们采用了多种分析技术，包括元素分析、磁矩测量、紫外-可见光谱、傅立叶变换红外光谱、傅立叶变换-拉曼光谱、核磁共振光谱（包括 1H、13C、DEPT-135、HSQC 和 HMBC 技术）、ESI-MS 分析、热重分析和 ESR 光谱，对合成的化合物进行了表征。他们发现[1]和[2]复合物的 ESR 光谱表明这两种金属复合物都具有方形平面配位球。在对这两种配合物进行几何优化的 DFT 研究中，中心平面由连接四个氮原子的铜金属原子组成。根据测量，[1] 的 Cu-N 键长度为 2.194 Å，[2] 的 Cu-N 键长度为 2.176 Å，而根据 FMO 理论，[2] 的 HOMO-LUMO 间隙略有减小，这表明与[1] 相比，[2] 的反应性更强，稳定性更差。此外，研究人员还测试了这些化合物对人类宫颈癌细胞株（HeLa）的影响，结果显示，在实验室条件下，这些化合物具有显著的细胞毒性作用。复合物 [2] 对癌细胞的生长有明显的抑制作用。研究人员还利用 DPPH、OH 和 NO 试验评估了配体和金属复合物的抗氧化作用，结果发现 [2] 对自由基的抑制作用最强，其 IC50 值分别为 36.11 μM（DPPH）、28.18 μM（OH）和 26.20 μM（NO）。

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引用次数: 0

Improved electrochemical performance of the iron-doped NiO nanoparticles at varying calcination temperatures and examination of their supercapacitor applications 掺铁氧化镍纳米粒子在不同煅烧温度下的电化学性能改进及其超级电容器应用研究

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-02 DOI: 10.1016/j.jics.2024.101398

The scientific community is interested in increasing oxide electrochemical characteristics for supercapacitor applications. The present research explores the development of supercapacitor electrodes using Fe-doped NiO nanoparticles synthesised via chemical co-precipitation method with varied calcination temperatures (350, 550, and 750 °C). The key innovation of the work lies in the systematic investigation of the effects of calcination temperature on the electrochemical properties and structural characteristics of the Fe-doped NiO nanoparticles. X-ray diffraction (XRD) analysis revealed a trend of increasing crystallite size with rising temperatures, and optical studies indicated a decreasing trend in the energy band gap from 3.67 eV to 3.23 eV. Fourier transform infrared (FTIR) spectroscopy confirmed the metal-oxygen bond in the molecules. Scanning electron microscopy (SEM) and High-Resolution Transmission Electron Microscopy (HR-TEM) analysis showed the mesoporous spherical morphology of the nanoparticles. Energy-dispersive X-ray spectroscopy (EDX) ensured the samples' elemental composition purity. Brunauer–Emmett–Teller (BET) shows a specific surface area of around 180.8 m²/g was obtained for Fe-doped NiO nanoparticles at 350 °C. Electrochemical tests demonstrated that the Fe-doped NiO electrodes, especially calcined at 350 °C, exhibit superior specific capacitance values (635 F/g) and impressive cycle stability with 93.29 % capacitance retention after 5000 cycles. The present demonstrates the potential of optimizing calcination temperatures to enhance the electrochemical performance and stability of Fe-doped NiO supercapacitor electrodes, marking a significant advancement in supercapacitor technology.

科学界对提高超级电容器应用的氧化物电化学特性很感兴趣。本研究利用化学共沉淀法合成的掺铁氧化镍纳米粒子，在不同的煅烧温度（350、550 和 750 °C）下，探索超级电容器电极的开发。这项工作的主要创新点在于系统地研究了煅烧温度对掺铁氧化镍纳米粒子的电化学特性和结构特征的影响。X 射线衍射（XRD）分析表明，随着温度的升高，晶体尺寸呈增大趋势；光学研究表明，能带隙呈下降趋势，从 3.67 eV 降至 3.23 eV。傅立叶变换红外光谱（FTIR）证实了分子中的金属氧键。扫描电子显微镜（SEM）和高分辨率透射电子显微镜（HR-TEM）分析表明了纳米颗粒的介孔球形形态。能量色散 X 射线光谱（EDX）确保了样品元素组成的纯度。Brunauer-Emmett-Teller (BET) 分析表明，掺铁的氧化镍纳米粒子在 350 °C 时的比表面积约为 180.8 m2/g。电化学测试表明，掺杂铁的氧化镍电极，尤其是在 350 °C 煅烧的电极，显示出卓越的比电容值（635 F/g）和令人印象深刻的循环稳定性，5000 次循环后电容保持率为 93.29%。本研究表明，优化煅烧温度可提高掺铁氧化镍超级电容器电极的电化学性能和稳定性，标志着超级电容器技术的重大进步。

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引用次数: 0

Bioremediation of textile wastewater using Bacillus cereus isolated from refinery site: Comparative analysis of free and immobilized cells systems 利用从炼油厂分离的蜡样芽孢杆菌对纺织废水进行生物修复：游离和固定细胞系统的比较分析

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-02 DOI: 10.1016/j.jics.2024.101406

The textile industries consume a considerable amount of freshwater and discharge untreated or semi-treated pollutants to the environment. Azo dyes, generally employed in textile manufacturing industries, have a hazardous impact on the ecosystem. Incomplete treatment of wastewater containing azo dyes discharges into the aquatic system, which has recalcitrant and toxic properties. Hence, the need for cost-effective and high-performing technologies is essential. In this direction, bacterial degradation is considered an economically viable and efficient technique for the treatment of Active blue (AB) dye. Polyurethane foam (PUF) is a low-cost and hydrophilic material with a microporous structure, which offers an excellent surface-to-volume ratio. Hence, PUF was preferred for the immobilization of isolated bacterial species. For this, a dye-degrading gram-positive bacteria namely Bacillus cereus GS2 IIT (BHU) was isolated from the petroleum sludge. A comparative analysis between free and immobilized cell systems was carried out by varying the process parameters, i.e., batch time, pH, temperature, glucose concentration, and initial AB dye concentration. The corresponding optimum conditions were found to be 6.0 days, 6.5, 30 °C, 1.0 g/L, and 50 mg/L, respectively. The immobilized cell system exceeds the dye removal efficiency (RE) by 10. 7 % compared to the free cell system. The packed bed bioreactor could be able to deliver 98.56 % of dye removal at an inlet loading rate of 30 mg/L d and 50 mg/L of initial dye concentration.

纺织工业消耗大量淡水，并向环境排放未经处理或半处理的污染物。纺织制造业通常使用的偶氮染料会对生态系统造成危害。含有偶氮染料的废水未经完全处理就排入水生系统，具有难降解性和毒性。因此，必须采用具有成本效益和高性能的技术。在这方面，细菌降解被认为是处理活性蓝（AB）染料的一种经济可行的高效技术。聚氨酯泡沫（PUF）是一种具有微孔结构的低成本亲水性材料，具有出色的表面体积比。因此，聚氨酯泡沫是固定分离细菌的首选材料。为此，我们从石油污泥中分离出了一种降解染料的革兰氏阳性细菌，即蜡样芽孢杆菌 GS2 IIT (BHU)。通过改变工艺参数，即间歇时间、pH 值、温度、葡萄糖浓度和初始 AB 染料浓度，对自由细胞系统和固定化细胞系统进行了比较分析。发现相应的最佳条件分别为 6.0 天、6.5、30 °C、1.0 克/升和 50 毫克/升。固定化细胞系统的染料去除率（RE）比游离细胞系统高出 10.7 %。在入口负载率为 30 mg/L d 和初始染料浓度为 50 mg/L 时，填料床生物反应器的染料去除率可达 98.56%。

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引用次数: 0

Development, characterization and themo-physical analysis of energy storage material doped with TiO2 and CuO nano-additives 掺杂 TiO2 和 CuO 纳米添加剂的储能材料的开发、表征和物理分析

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-01 DOI: 10.1016/j.jics.2024.101400

The paper presents the results of an experimental investigation on chemical stability, surface morphology, and thermo-physical properties of phase change material integrated with nano additives. The research aims to evaluate impact of varying nano-particle concentration on thermal performance of phase change material. The phase change material magnesium dichloride hexahydrate and potassium chloride mixed in different mass ratio along with different wt% concentration of nano-additives titanium dioxide and copper oxide to prepare novel phase change material. Characterization methods such as Fourier Transform Infrared Spectroscopy, Scanning electron microscope, Energy-dispersive X-ray analysis, and Differential scanning calorimeter analysis were employed. The Fourier transform infrared spectra indicated physical interactions between phase change material and nano-additives, while Energy-dispersive X-ray analysis confirmed elemental composition, and Scanning electron microscope demonstrated uniform distribution. The improved thermal properties of samples were reflected in their phase change enthalpy (284.57 J/g to 324.63 J/g), minimal energy loss (0.91 %–2.96 %), and low supercooling (0.3 %–5.26 %). Notably, doping with 1.5 wt% of titanium dioxide and copper oxide enhanced thermal conductivity by up to 117.07 % and specific heat capacity by up to 48.09 %. The introduction of nanoparticles significantly improves heat transfer characteristics, resulting in enhanced energy retention, reduced energy loss during phase transitions, decreased supercooling, and increased physical stability. These results suggest that optimized phase change material with nano-additives is highly effective for applications requiring stable and efficient thermal management.

本文介绍了对加入纳米添加剂的相变材料的化学稳定性、表面形态和热物理性能的实验研究结果。研究旨在评估不同纳米颗粒浓度对相变材料热性能的影响。将相变材料六水二氯化镁和氯化钾以不同的质量比与不同重量百分比浓度的纳米添加剂二氧化钛和氧化铜混合，制备新型相变材料。表征方法包括傅立叶变换红外光谱、扫描电子显微镜、能量色散 X 射线分析和差示扫描量热仪分析。傅立叶变换红外光谱显示了相变材料与纳米添加剂之间的物理相互作用，能量色散 X 射线分析确认了元素组成，扫描电子显微镜显示了均匀分布。样品热性能的改善体现在其相变焓（284.57 J/g 至 324.63 J/g）、最小的能量损失（0.91 %-2.96 %）和较低的过冷度（0.3 %-5.26 %）。值得注意的是，掺入 1.5 wt% 的二氧化钛和氧化铜后，热导率提高了 117.07 %，比热容提高了 48.09 %。纳米粒子的引入显著改善了传热特性，从而增强了能量保持能力，减少了相变过程中的能量损失，降低了过冷度，并提高了物理稳定性。这些结果表明，含有纳米添加剂的优化相变材料对于需要稳定高效热管理的应用非常有效。

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引用次数: 0

Indole analogs as potential anti-breast cancer agents: Design, synthesis, in-vitro bioevaluation with DFT, molecular docking and ADMET studies 作为潜在抗乳腺癌药物的吲哚类似物：设计、合成、使用 DFT 进行体外生物评估、分子对接和 ADMET 研究

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-10-01 DOI: 10.1016/j.jics.2024.101404

Being a belligerent malignancy, triple-negative breast cancer poses unmet clinical challenges due to lack of targeted therapy, rapid growth rate and metastasis, high heterogeneity, and increased risk of recurrence. Diverse 1-(1H-indol-1-yl)-2-((5-aryl-4H-1,2,4-triazol-3-yl)thio))ethanones have been synthesized in substantial yield (81-87 %) by clubbing 1-(chloroacetyl)indoles with substituted triazoles under refluxing conditions of 4-5 h. The indole integrates demonstrated substantial antitumor efficacy in the MTT assay against the MDA-MB-231 cell line and substituting indole moiety with a halogen (bromo) significantly improves the anti-breast cancer action of the synthesized hybrids compared to the unsubstituted ring. Compound 4i featuring halogen substituent on both the indole and phenyl moieties displayed the highest anticancer action with an IC₅₀ value of 2.121 μM The synthetic variants exhibited a notable binding propensity against the EGFR-TK receptor (PDB ID:1M17). Through in-silico ADMET screening, the pharmacological proclivity of the title compounds has been convicted. The notable bioactivity of the indole hybrids projects them as a potential lead in developing anti-breast cancer medications, especially against TNBC.

三阴性乳腺癌是一种好战的恶性肿瘤，由于缺乏靶向治疗、生长速度快、转移率高、异质性强以及复发风险增加等原因，给临床治疗带来了挑战。通过将 1-(氯乙酰基)吲哚与取代的三唑在 4-5 小时的回流条件下混合，合成了多种 1-(1H-吲哚-1-基)-2-((5-芳基-4H-1,2,4-三唑-3-基)硫))乙酮，收率高达 81-87%。与未取代的环相比，用卤素（溴）取代吲哚分子可显著提高合成杂环的抗乳腺癌作用。在吲哚和苯基上都具有卤素取代基的化合物 4i 显示出最高的抗癌作用，其 IC50 值为 2.121 μM 合成变体对表皮生长因子受体-TK 受体（PDB ID:1M17）具有明显的结合倾向。通过分子内 ADMET 筛选，标题化合物的药理倾向性得到了证实。吲哚类杂交化合物显著的生物活性使其成为开发抗乳腺癌药物（尤其是 TNBC）的潜在先导化合物。

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引用次数: 0

Development of multi-herbal formulation with enhanced antimicrobial, antioxidant, cytotoxic, and antiaging properties 开发具有更强抗菌、抗氧化、细胞毒性和抗衰老特性的多种草药配方

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-09-30 DOI: 10.1016/j.jics.2024.101402

We developed a multi-herbal formulation (MCCSSTAMP) containing Mentha piperita, Allium sativum, Syzygium aromaticum, Curcuma longa, Syzygium cumini, Trigonella foenum-graecum, Coriandrum sativum, Murraya koenigii and Piper nigrum which was found to be versatile for the development of novel medicines and cosmetic products. The formulation was prepared using a hydro-alcoholic base and its phytochemical composition was analyzed. The initial phytochemical analysis revealed that MCCSSTAMP contained various phytochemicals, with the highest concentrations of phenolic content. The antimicrobial, anti-oxidant, cytotoxic, and anti-aging properties of the MCCSSTAMP were explored. The formulation showed potent anti-microbial efficacy against various microorganisms, including antibiotic-resistant strains. MCCSSTAMP also demonstrated potent anti-oxidant activity, effectively scavenging free radicals and chelating metal ions. Furthermore, it exhibited cytotoxic activity against carcinoma cell lines, comparable to a standard chemotherapeutic agent cisplatin. The formulation has a potential anti-aging agent and skin-whitening additive due to its significant inhibitory activity against enzymes involved in the aging process, such as hyaluronidase, elastase, and tyrosinase. Our study claims that the efficacy was attributed to the synergistic effect of combining multiple herbs in the formulation. Further, it acted as a viable source of nutritional supplements for the nutraceutical industry, as all of the plants used in the formulation are edible, making it a promising candidate for cancer treatment research and its application in cosmetic products to address hyperpigmentation and maintain skin integrity.

我们开发了一种多草药配方（MCCSSTAMP），其中含有薄荷、薤白、芳香茜草、莪术、孜然茜草、白茅、芫荽、鹅掌楸和胡椒，该配方可用于开发新型药物和化妆品。使用水醇基制备了配方，并对其植物化学成分进行了分析。初步的植物化学分析显示，MCCSSTAMP 含有多种植物化学物质，其中酚含量最高。研究还探讨了 MCCSSTAMP 的抗菌、抗氧化、细胞毒性和抗衰老特性。该制剂对各种微生物（包括抗生素耐药菌株）具有很强的抗微生物功效。MCCSSTAMP 还具有强大的抗氧化活性，能有效清除自由基和螯合金属离子。此外，它还具有抗癌细胞株的细胞毒性活性，可与标准化疗药物顺铂相媲美。该制剂对参与衰老过程的酶，如透明质酸酶、弹性蛋白酶和酪氨酸酶具有显著的抑制活性，因此具有抗衰老和美白添加剂的潜力。我们的研究表明，这种功效归功于配方中多种草药的协同作用。此外，由于配方中使用的所有植物均可食用，它还是营养保健品行业的一种可行的营养补充剂来源，因此有望用于癌症治疗研究，并应用于化妆品中，以解决色素沉着问题并保持皮肤完整性。

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引用次数: 0

Determination of the interactions of a schiff base with different targets via molecular docking and cytotoxic activity studies 通过分子对接和细胞毒性活性研究确定裂烷碱与不同靶标的相互作用

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2024-09-30 DOI: 10.1016/j.jics.2024.101401

The pyrimidine nucleus is a vital pharmacophore that exhibits excellent pharmacological activity. A Schiff base containing a pyrimidine nucleus was obtained in two steps. This compound was assessed on the human prostate (PC3) and liver (HepG2) cancer cell lines using the MTT method. The prepared compound 3 was determined to have a high cytotoxic effect towards prostate cancer with an IC₅₀ value of 9.32 μM. Since experimental prostate and liver cancer studies were examined, the molecular docking study's target structures were determined accordingly. In molecular docking studies, compound 3 interacted in silico with the crystal structure of the human HER2 kinase domain (PDB Id: 3PP0), the crystal structure of VEGFR-2 (PDB Id: 4ASD), and the crystal structure of EGFR tyrosine kinase (PDB Id: 4HJO), respectively. As a result of these interactions, binding energy values were calculated, and binding modes were determined. Additional in vitro and in vivo experiments targeting other cancer cell lines will provide deeper insight into the anticancer spectrum of this compound and new studies on this compound will be planned in the following years. Furthermore, optimizing and studying such pyrimidine-based Schiff base compounds for improved selectivity and potency against prostate cancer is also considered to be valuable as it may increase the potential to capture potential drug candidates.

嘧啶核是一种重要的药源，具有出色的药理活性。我们通过两个步骤获得了含有嘧啶核的希夫碱。利用 MTT 法对该化合物在人类前列腺癌（PC3）和肝癌（HepG2）细胞系中的活性进行了评估。经测定，制备的化合物 3 对前列腺癌具有较高的细胞毒性作用，IC50 值为 9.32 μM。由于对前列腺癌和肝癌进行了实验研究，因此分子对接研究的靶标结构也相应确定。在分子对接研究中，化合物 3 分别与人 HER2 激酶结构域的晶体结构（PDB Id：3PP0）、血管内皮生长因子受体-2 的晶体结构（PDB Id：4ASD）和表皮生长因子受体酪氨酸激酶的晶体结构（PDB Id：4HJO）发生了相互作用。通过这些相互作用，计算出了结合能值，并确定了结合模式。针对其他癌细胞系的更多体外和体内实验将使我们对该化合物的抗癌谱有更深入的了解，并计划在接下来的几年中对该化合物进行新的研究。此外，优化和研究此类嘧啶基希夫碱化合物以提高其对前列腺癌的选择性和效力也被认为是非常有价值的，因为这可能会增加捕获潜在候选药物的潜力。

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引用次数: 0