Journal of the Indian Chemical Society最新文献_第3页

Development and validation of an eco-friendly RP-HPLC method for the quantification of lurasidone in complexed nano-formulation with forced degradation studies 生态友好型反相高效液相色谱（RP-HPLC）方法的建立与验证，用于鲁拉西酮在复杂纳米制剂中的定量及强制降解研究

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2026-01-01 DOI: 10.1016/j.jics.2025.102372

Tushar Sirmaur, Arka Karmakar, Lalit Kumar

Lurasidone hydrochloride has limited water solubility and undergoes considerable first-pass metabolism, resulting in reduced oral bioavailability (<20 %). Encapsulating LRD into nano-carrier systems is an excellent approach to improve solubility and provide advantages such as targeted and sustained delivery, addressing limitations. The study focused on developing a straightforward, sensitive, and environmentally friendly HPLC analytical method for quantifying LRD in nanoformulations. Utilizing an analytical quality-by-design approach, an HPLC-based analytical method was developed using a C18 column and validated in accordance with ICH Q2(R1) guidelines. The mobile phase comprises an ammonium acetate buffer (30 mM) at pH 3.5, methanol, and acetonitrile in a ratio of 14:68:18, with an optimized flow rate of 0.82 mL/min. All analyses were conducted with a UV detector at 230 nm. A forced degradation study was conducted to assess the stability of LRD under various stress conditions. The optimized method demonstrated excellent linearity within the 0.5–4.0 μg/mL concentration range. The LOD and LOQ values of 40.48 and 122.68 ng/mL reflect the method's high sensitivity. The results of forced degradation indicated the stability of LRD under various conditions. Furthermore, the results from multiple greenness-assessment tools, including GAPI, complex-GAPI, AGREE, and BAGI, validate the greenness and practical applicability of the improved technique.

盐酸鲁拉西酮水溶性有限，首过代谢相当大，导致口服生物利用度降低（20%）。将LRD封装到纳米载体系统中是一种极好的方法，可以提高其溶解度，并具有靶向和持续递送等优点，解决了局限性。本研究的重点是建立一种简单、灵敏、环保的高效液相色谱分析方法来定量纳米制剂中的LRD。采用基于设计的分析质量方法，采用C18色谱柱建立了基于高效液相色谱的分析方法，并根据ICH Q2（R1）指南进行了验证。流动相包括pH为3.5的醋酸铵缓冲液（30 mM）、甲醇和乙腈，比例为14:68:18，优化流速为0.82 mL/min。所有分析均采用230 nm紫外检测器进行。进行了强制降解研究，以评估LRD在各种应力条件下的稳定性。优化后的方法在0.5 ~ 4.0 μg/mL浓度范围内线性良好。LOD和LOQ分别为40.48和122.68 ng/mL，反映了该方法的高灵敏度。强迫降解的结果表明LRD在不同条件下的稳定性。此外，包括GAPI、complex-GAPI、AGREE和BAGI在内的多个绿色度评估工具的结果验证了改进技术的绿色度和实用性。

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引用次数: 0

Design and characterization of acacia gum –graft- polyacrylamide polymer based sustained release metformin HCl tablets 金合欢胶接枝聚丙烯酰胺聚合物基盐酸二甲双胍缓释片的设计与表征

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2026-01-01 DOI: 10.1016/j.jics.2025.102387

Gita Sahu , Shashikant Chandrakar , Sanjib Bahadur

Objective

Main object of this research is formulation of a metformin sustained released tablet used with AG-g-PAM (Acacia gum-g-Polyacrylamide).

Methods

At first Acacia gum grafted with Polyacrylamide was synthesized with convention technique using CAS as a redox initiator and characterized by FTIR,SEM, XRD and swelling index study.

Result

The polymerization and grafting of AG-g-PAM successfully completed is analyzed by by FTIR, which identified characteristic functional groups, including shifts in amide and hydroxyl peaks, indicating that grafting interactions between acacia gum and polyacrylamide is good. XRD analysis revealed the amorphous nature of the composite, with changes in partially crystalline attributed to the grafting process. SEM method reveals a rough, porous surface structure, which increases the material's capacity to absorb more water and potential for adsorption applications. Acute oral toxicity studies was done according to OECD guideline 425 and and Histopathology studies was carried. The formulation of different batch of tablet were optimized by central composite design 2³ using Design expert software 13 version. Than 14 batches of 500 mg tablet were prepared using dry granulation method and grafted polymer as a excipients and evaluated the sustained released tablet such as hardness, thickness, friability, In vitro drug release studies. The F3 and F4 batch was dedicate the sustained released.98 % of durg were released over a period of 8hr in the 6.8 pH Phosphate buffer. as compare the drug released of tablet with native gum was 99 % drug released within the 1hr approx.

Conclusion

Tablets prepared with pure polymer exhibited rapid drug released whereas tablet made with grafted polymer show sustained drug released.

目的研究二甲双胍缓释片与AG-g-PAM（金合欢胶-g-聚丙烯酰胺）联用的处方。方法以CAS为氧化还原引发剂，采用常规工艺合成了第一次聚丙烯酰胺接枝的金合树胶，并通过FTIR、SEM、XRD和膨胀指数研究对其进行了表征。结果通过FTIR对成功完成的AG-g-PAM的聚合和接枝过程进行了分析，鉴定出了典型的官能团，包括酰胺峰和羟基峰的移位，表明金合木与聚丙烯酰胺的接枝相互作用良好。XRD分析揭示了复合材料的非晶性质，部分结晶的变化归因于接枝过程。扫描电镜方法揭示了粗糙的多孔表面结构，这增加了材料吸收更多水的能力和吸附应用的潜力。急性口服毒性研究是根据经合组织指南425进行的，并进行了组织病理学研究。采用设计专家软件13版，采用中心组合设计23对不同批次片剂的处方进行优化。采用干造粒法制备14批500 mg片剂，接枝聚合物为辅料，对其进行硬度、厚度、脆性等缓释片的评价，并进行体外释药研究。F3和F4批专用于持续释放。98%的药物在6.8 pH的磷酸盐缓冲液中释放8小时。与天然口香糖相比，片剂在约1小时内释药率为99%。结论纯聚合物制备的片剂释药速度快，接枝聚合物制备的片剂释药时间长。

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引用次数: 0

Sequential solubilization and zeolite-assisted fermentation of macroalgae: A sustainable route for biohydrogen generation 大型藻类的顺序增溶和沸石辅助发酵：生物制氢的可持续途径

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-31 DOI: 10.1016/j.jics.2025.102396

Shabarish S , Tamilarasan K , Godvin Sharmila V

This study explores an energy-efficient and cost-effective method called hydrophobins-availed sonic solubilization (HSS), combined with zeolite 13X-aided anaerobic fermentation (AF) (zeolite 13X + HSS), to enhance biohydrogen production from marine macroalgae biomass (MMB), specifically Chaetomorpha antennina. Sonic solubilization (SS) was optimized by varying sonic intensity (20–70 %) and solubilization time (5–60 min). The optimum conditions—50 % intensity for 30 mins—produced a solubilized organics release (SOR) of 2710 mg/L and a solubilization efficiency (SE) of 21 %. Under these conditions, HSS was performed with hydrophobins dosages ranging from 0.0 to 4.5 g/g total solids (TS). A dosage of 1.5 g/g TS was optimal, achieving 25.5 % SE and 3300 mg/L SOR. In AF, a zeolite 13X dosage of 200 mg/g TS resulted in the highest biohydrogen yield due to the balancing capacity of adsorption, buffering, nutrient availability, and microbial attachment. HSS led to greater volatile fatty acid (VFA) production (1785 mg/L) compared to SS (824 mg/L), and a higher energy ratio (1.7 vs. 0.7). The Zeolite 13X + HSS method produced a maximum of 211 mL H₂/g COD. Economically, it delivered a net profit of $112.24, surpassing Zeolite 13X + SS ($54). These findings confirm that Zeolite 13X + HSS is a superior strategy for efficient and economical biohydrogen production from MMB.

本研究探索了一种高效、经济的方法，称为疏水素利用声波增溶（HSS），结合沸石13X辅助厌氧发酵（AF）（沸石13X + HSS），以提高海洋大型藻类生物量（MMB）的生物产氢量，特别是毛藻。通过改变超声强度（20 ~ 70%）和增溶时间（5 ~ 60 min），优化了超声增溶效果。最佳条件为50%的强度30 min，可产生2710 mg/L的增溶有机物释放量（SOR）和21%的增溶效率（SE）。在这些条件下，疏水蛋白的剂量范围为0.0至4.5 g/g总固体（TS）。最佳剂量为1.5 g/g TS， SE为25.5%，SOR为3300 mg/L。在AF中，沸石13X用量为200 mg/g TS，由于吸附、缓冲、养分有效性和微生物附着的平衡能力，生物氢产量最高。与SS （824 mg/L）相比，HSS的挥发性脂肪酸（VFA）产量更高（1785 mg/L），能量比更高（1.7 vs 0.7）。沸石13X + HSS法最大COD为211 mL H2/g。经济上，它实现了112.24美元的净利润，超过了沸石13X + SS（54美元）。这些发现证实了沸石13X + HSS是一种高效、经济的从MMB生产生物氢的优越策略。

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引用次数: 0

A one-pot four-component, synthetic strategy for coumarin-fused 1,2,3,4-tetrahydropyrimidines with promising antimicrobial activities 一锅四组分合成香豆素融合1,2,3,4-四氢嘧啶，具有良好的抗菌活性

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-30 DOI: 10.1016/j.jics.2025.102391

Tara Rangrime A. Sangma, Shunan Kaping, Jai Narain Vishwakarma

In the present study, a series of 3-(alkyl/aralkyl/aryl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidin-5(2H)-one derivatives was designed and synthesized via a multicomponent one-pot strategy, and their potential as antimicrobial agents was explored. The coumarin-fused 1,2,3,4-tetrahydropyrimidines were generated through the reaction of 4-aminocoumarin with primary amines and formaldehyde in methanol/AcOH, providing good to high yields. Spectral analyses – IR, ¹H & ¹³C NMR, and MS or HR-MS confirmed the formation of the anticipated structural frameworks. The compounds 4a–4j were assessed for antibacterial and antifungal activities against clinically relevant fungal pathogens. The coumarin-fused pyrimidine derivatives demonstrated moderate activity, though their efficacy was lower compared to the reference drugs. Compounds 4a, 4h, 4i, and 4j exhibited potential inhibition across the tested microorganisms.

本研究采用多组分一锅法设计并合成了一系列3-（烷基/芳烷基/芳基）-3,4-二氢- 1h -色[4,3-d]嘧啶-5(2H)- 1衍生物，并探索了它们作为抗菌药物的潜力。通过4-氨基香豆素与伯胺和甲醛在甲醇/AcOH中反应，得到了香豆素融合的1,2,3,4-四氢嘧啶，收率较高。光谱分析-红外，1H & 13C核磁共振，质谱或HR-MS证实了预期结构框架的形成。化合物4a-4j对临床相关真菌病原体的抗菌和抗真菌活性进行了评估。香豆素融合嘧啶衍生物显示出适度的活性，但其功效低于对照药物。化合物4a、4h、4i和4j在被测微生物中表现出潜在的抑制作用。

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引用次数: 0

Tunable Copper-doped BaZrO3 for generation of hydrogen through photocatalytic water splitting 光催化水裂解制氢的可调铜掺杂BaZrO3

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-29 DOI: 10.1016/j.jics.2025.102386

Catalina Vega-Reyes , Iliana E. Medina-Ramírez , Luis A. Díaz-Torres , Eduardo Coutiño-González , Patricia M. Olmos-Moya , Carlos A. Pineda-Arellano

BaZrO₃, a perovskite-type semiconductor, exhibits exceptional stability and tunable electronic properties, making it a promising candidate for photocatalytic applications. In this study, Cu-doped BaZrO₃ was synthesized by a hydrothermal method followed by thermal annealing at 1100 °C. The substitution of Cu within the BaZrO₃ lattice improves H₂ evolution efficiency. It enhances photosensitivity by introducing electronic defects, increasing the photogenerated electron lifetime (19.89 ns), increasing the specific surface area (19.35 m²/g), and narrowing the band gap (3.4 eV) of calcined BaZrO₃ containing 0.5 % Cu. The X-ray Photoelectron Spectroscopy study showed that Cu⁺/Cu²⁺ was effectively incorporated into the BaZrO₃ structure by substituting for Zr³⁺/Zr⁴⁺, creating O vacancies, and thereby improving the optical performance of the doped materials. The materials exhibit photosensitivity that decreases with the highest Cu doping. However, the most beneficial H₂ evolution by photocatalysis occurs at an impurity level is 0.5 % Cu. The importance of the calcination treatment was evident, as it reduces the presence of unwanted species such as BaCO₃. Inductively Coupled Plasma studies confirmed a good approximation of the expected Cu concentrations. Photocatalysis results showed the best hydrogen production (27.2 μmol g⁻¹ h⁻¹ and apparent quantum yield = 0.54 %) when BaZrO₃ was doped with 0.5 at% copper.

BaZrO3是一种钙钛矿型半导体，具有优异的稳定性和可调谐的电子性能，使其成为光催化应用的有希望的候选者。本研究采用水热法合成cu掺杂BaZrO3，然后在1100℃下进行热退火。Cu在BaZrO3晶格内的取代提高了析氢效率。通过引入电子缺陷、增加光生电子寿命（19.89 ns）、增加比表面积（19.35 m2/g）和缩小带隙（3.4 eV）来提高含0.5% Cu的焙烧BaZrO3的光敏性。x射线光电子能谱研究表明，Cu+/Cu2+通过取代Zr3+/Zr4+有效地融入到BaZrO3结构中，形成O空位，从而提高了掺杂材料的光学性能。材料的光敏性随铜掺杂量的增加而降低。然而，在杂质水平为0.5% Cu时，光催化最有利的H2演化发生。煅烧处理的重要性是显而易见的，因为它减少了不需要的物质，如BaCO3的存在。电感耦合等离子体研究证实了预期铜浓度的良好近似。光催化结果表明，当BaZrO3中掺杂0.5 at%的铜时，产氢率为27.2 μmol g−1 h−1，表观量子产率为0.54%。

{"title":"Tunable Copper-doped BaZrO3 for generation of hydrogen through photocatalytic water splitting","authors":"Catalina Vega-Reyes , Iliana E. Medina-Ramírez , Luis A. Díaz-Torres , Eduardo Coutiño-González , Patricia M. Olmos-Moya , Carlos A. Pineda-Arellano","doi":"10.1016/j.jics.2025.102386","DOIUrl":"10.1016/j.jics.2025.102386","url":null,"abstract":"<div><div>BaZrO<sub>3</sub>, a perovskite-type semiconductor, exhibits exceptional stability and tunable electronic properties, making it a promising candidate for photocatalytic applications. In this study, Cu-doped BaZrO<sub>3</sub> was synthesized by a hydrothermal method followed by thermal annealing at 1100 °C. The substitution of Cu within the BaZrO<sub>3</sub> lattice improves H<sub>2</sub> evolution efficiency. It enhances photosensitivity by introducing electronic defects, increasing the photogenerated electron lifetime (19.89 ns), increasing the specific surface area (19.35 m<sup>2</sup>/g), and narrowing the band gap (3.4 eV) of calcined BaZrO<sub>3</sub> containing 0.5 % Cu. The X-ray Photoelectron Spectroscopy study showed that Cu<sup>+</sup>/Cu<sup>2+</sup> was effectively incorporated into the BaZrO<sub>3</sub> structure by substituting for Zr<sup>3+</sup>/Zr<sup>4+</sup>, creating O vacancies, and thereby improving the optical performance of the doped materials. The materials exhibit photosensitivity that decreases with the highest Cu doping. However, the most beneficial H<sub>2</sub> evolution by photocatalysis occurs at an impurity level is 0.5 % Cu. The importance of the calcination treatment was evident, as it reduces the presence of unwanted species such as BaCO<sub>3</sub>. Inductively Coupled Plasma studies confirmed a good approximation of the expected Cu concentrations. Photocatalysis results showed the best hydrogen production (27.2 μmol g<sup>−1</sup> h<sup>−1</sup> and apparent quantum yield = 0.54 %) when BaZrO<sub>3</sub> was doped with 0.5 at% copper.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102386"},"PeriodicalIF":3.4,"publicationDate":"2025-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928412","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

Synthesis, and characterization of Mn(II), VO(II), and Cu(II) complexes of nifuroxazide and salicylic acid: A study of structural features, DFT calculations, molecular docking, and biological activities nifuroxazide和水杨酸的Mn（II）、VO（II）和Cu（II）配合物的合成和表征：结构特征、DFT计算、分子对接和生物活性的研究

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-29 DOI: 10.1016/j.jics.2025.102388

Hany M. Abd El-Lateef , Fakiha El-Taib Heakal , Mai M. Khalaf , Aly Abdou

New mixed-ligand Mn(II), VO(II), and Cu(II) complexes containing nifuroxazide (NF) and salicylic acid (SA) were synthesized and extensively characterized. Spectroscopic, magnetic, and thermal studies confirmed octahedral geometries for MnNFSA and CuNFSA, and a square-pyramidal structure for VONFSA as [Mn(NF)(SA)(H₂O)₂], [Cu(NF)(SA)(H₂O)₂] and [VO(NF)(SA)], respectively. The compounds showed good thermal stability, with temperatures above 190 °C at which breakdown began. Molar conductivity measurements (8.88–9.63 μS cm² mol⁻¹) indicated their non-electrolytic nature. FT-IR and UV–Vis spectroscopy confirmed strong metal-ligand coordination, while mass spectrometry and elemental analyses validated the molecular structures. Thermal degradation profiles confirmed the absence of hydration water in all complexes and the presence of coordinated water in MnNFSA and CuNFSA. pH stability studies showed maximum structural integrity around neutral pH. Density Functional Theory (DFT) calculations revealed that CuNFSA had the lowest energy gap (1.13 eV), the highest electrophilicity (18.82 eV), and the greatest softness (0.88 eV^-1), indicating superior chemical reactivity. Biological evaluations demonstrated that CuNFSA exhibited strong antibacterial potential, with inhibition zones reaching 29 mm and MIC values as low as 70 μM, outperforming the parent ligands. Antifungal tests showed CuNFSA achieving 86 % of clotrimazole's activity against Candida albicans. Anti-inflammatory assays revealed CuNFSA had an IC₅₀ of 79.73 μM, approaching that of ibuprofen (53.47 μM). Molecular docking verified high binding strengths to DHPS and COX-2 enzymes, with CuNFSA and MnNFSA complexes achieving binding energies of −8.40 to −10.20 kcal/mol. These results propose CuNFSA and MnNFSA as promising dual-function agents for antimicrobial and anti-inflammatory therapies.

合成了一种新的含硝呋唑（NF）和水杨酸（SA）的混合配体Mn（II）、VO（II）和Cu（II）配合物，并对其进行了广泛的表征。光谱、磁和热研究证实了MnNFSA和CuNFSA的八面体结构，而VONFSA的方锥体结构分别为[Mn(NF)(SA)(H2O)2]、[Cu(NF)(SA)(H2O)2]和[VO(NF)(SA)]。化合物表现出良好的热稳定性，温度在190℃以上时开始分解。摩尔电导率测量值（8.88 ~ 9.63 μS cm2 mol−1）表明其非电解性质。FT-IR和UV-Vis光谱证实了金属配体的强配位，质谱和元素分析证实了分子结构。热降解谱证实了所有配合物中不存在水化水，而MnNFSA和CuNFSA中存在配位水。密度泛函理论（DFT）计算表明，CuNFSA具有最低的能隙（1.13 eV）、最高的亲电性（18.82 eV）和最大的柔软性（0.88 eV-1），表明其具有优异的化学反应性。生物学评价表明，CuNFSA具有较强的抑菌潜力，抑制区达29 mm， MIC值低至70 μM，优于亲本配体。抗真菌试验表明，CuNFSA对白色念珠菌的活性达到了86%的克霉唑。抗炎实验显示，CuNFSA的IC50为79.73 μM，接近布洛芬的IC50 （53.47 μM）。分子对接验证了与DHPS和COX-2酶的高结合强度，CuNFSA和MnNFSA复合物的结合能为−8.40至−10.20 kcal/mol。这些结果表明CuNFSA和MnNFSA作为抗菌和抗炎治疗的有前途的双功能药物。

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引用次数: 0

Optimized electrocoagulation vs. cathodic reduction for nitrate contamination 优化电凝与阴极还原硝酸盐污染

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-28 DOI: 10.1016/j.jics.2025.102366

Sara Harsej Sani , Nima Nakhlparvar Jahromi , Majid Ehteshami

Nitrate contamination in groundwater constitutes a significant public health and environmental hazard, particularly in regions such as Tehran, Iran. Conventional remediation technologies are often limited by high operational expenditures and the generation of hazardous secondary byproducts. This study systematically compares two electrochemical approaches—electrocoagulation (EC) and cathodic reduction (CR)—for the removal of nitrate from authentic groundwater matrices, followed by optimization of the superior process via Response Surface Methodology (RSM). In the initial experimental phase, EC (utilizing an aluminum (Al) anode and copper (Cu)-foam cathode) and CR (employing a ruthenium oxide/coted titanium (RuO₂/Ti) anode and Cu foam cathode) were evaluated using groundwater from the Shahriar aquifer, containing 100 mg NO₃⁻-N L⁻¹. EC demonstrated markedly higher efficacy, achieving 95.21 % nitrate removal and 51.7 % nitrogen selectivity (N₂ yield), compared to 45.6 % removal by CR. Furthermore, EC exhibited lower specific energy consumption (327–872 kWh kg⁻¹ NO₃⁻) relative to CR (>1000 kWh kg⁻¹ NO₃⁻). Subsequent optimization of EC via RSM (Design Expert 13.0) identified electrolysis time and pH as statistically significant factors (p < 0.01). The developed quadratic model (R² = 0.963) predicted optimal operational parameters at pH 6.5, 85 min, and 0.27 A current density, achieving 99.8 % nitrate removal at 924 kWh kg⁻¹ NO₃⁻. Importantly, EC was effective within the natural pH range of groundwater, obviating the need for chemical adjustment. These findings highlight EC as a promising, scalable, and energy-efficient strategy for nitrate remediation in groundwater, with RSM offering a robust framework for process optimization and field deployment.

地下水中的硝酸盐污染构成重大的公共健康和环境危害，特别是在伊朗德黑兰等地区。传统的补救技术往往受到高操作支出和产生危险的二次副产品的限制。本研究系统地比较了两种电化学方法——电凝（EC）和阴极还原（CR）——从真实地下水基质中去除硝酸盐，随后通过响应面法（RSM）对两种方法进行了优化。在最初的实验阶段，EC（使用铝（Al）阳极和铜（Cu）泡沫阴极）和CR（使用氧化钌/包覆钛（RuO2/Ti）阳极和铜泡沫阴极）使用含有100 mg NO3−-N L−1的Shahriar含水层地下水进行了评估。EC的硝酸盐去除率为95.21%，氮选择性（N2产率）为51.7%，而CR的去除率为45.6%。此外，EC的比能耗（327-872 kWh kg−1 NO3−）低于CR （>1000 kWh kg−1 NO3−）。随后通过RSM （Design Expert 13.0）对EC进行优化，发现电解时间和pH是具有统计学意义的因素（p < 0.01）。建立的二次模型（R2 = 0.963）预测了最佳操作参数为pH 6.5, 85 min， 0.27 A电流密度，在924 kWh kg−1 NO3−下，硝酸盐去除率达到99.8%。重要的是，EC在地下水的自然pH范围内有效，避免了化学调节的需要。这些发现强调了EC是一种有前途的、可扩展的、节能的地下水硝酸盐修复策略，RSM为过程优化和现场部署提供了一个强大的框架。

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引用次数: 0

Meglumine assisted one-pot, multicomponent synthesis of 2,4,6- triarylpyridine derivatives: A sustainable and greener approach 二氨基琥珀胺辅助一锅多组分合成2,4,6-三芳基吡啶衍生物：可持续和更环保的方法

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-26 DOI: 10.1016/j.jics.2025.102376

Mayuri B. Thorat, Aniket N. Timble, Yatin U. Gadkari

A novel one-pot multicomponent methodology for the Krohnke pyridine synthesis has been developed, enabling the efficient preparation of highly substituted pyridine derivatives from acetophenone, aromatic aldehydes, and ammonium acetate, using meglumine, a naturally derived from glucose, under solvent-free conditions. This method efficiently affords substituted 2,4,6-triarylpyridines in high yields, with minimal impurities, easy product isolation, broad substrate scope tolerance and excellent cost-effectiveness. The synthesized compounds were characterized by melting point, MS, NMR spectroscopy and elemental analysis, confirming their structures. The environmental sustainability of this process was assessed through a comprehensive evaluation of green chemistry metrics, yielding an Eco-Scale score of 93, an E-Factor of 0.063, Process Mass Intensity (PMI) of 5.91 and Carbon efficiency of 88.46 %, thereby highlighting its potential as a greener and more energy-efficient synthetic pathway.

本文提出了一种新的一锅多组分合成Krohnke吡啶的方法，该方法可以在无溶剂条件下，利用天然来源于葡萄糖的meglumine，从苯乙酮、芳香醛和乙酸铵中高效地制备高取代吡啶衍生物。该方法高效地提供取代2,4,6-三芳基吡啶，产率高，杂质少，易于产品分离，底物范围宽，成本效益好。对合成的化合物进行了熔点、质谱、核磁共振和元素分析表征，确定了化合物的结构。通过对绿色化学指标的综合评价，对该工艺的环境可持续性进行了评估，得出生态尺度得分为93，e因子为0.063，过程质量强度（PMI）为5.91，碳效率为88.46%，从而突出了其作为更环保、更节能的合成途径的潜力。

引用次数: 0

Investigate the designing of deep eutectic solvents and their interaction with Congo red through DFT calculations and MD simulations 通过DFT计算和MD模拟研究深共晶溶剂的设计及其与刚果红的相互作用

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-26 DOI: 10.1016/j.jics.2025.102383

Ayushi Prajapat , Madhur Babu Singh , Pooja Bhagat , Bakusele Kabane , Prashant Singh

The release of dyes, including congo red (CR), into water bodies poses a big challenge of water remediation for society and a pressing issue for the academicians and scientists to resolve. Herein, deep eutectic solvents (DES) comprised of choline chloride (ChCl) and ethylene glycol (EG) in different ratios (DES₁ and DES₂), respectively, have been designed. Further, the interactions of ChCl, DES₁ and DES₂ with the CR are being explored by computational calculations (density functional theory computation and molecular dynamics simulations). The DFT calculations revealed various non-covalent interactions occurring among the IL/DES and high negative binding energies. Further, the comparative affinity of dye towards water and DESs was analyzed by performing the MD simulation in a multiphase system (triphasic and biphasic systems). The relative affinity of the dye in DESs was analyzed by mean square deviation (MSD), Radial Density Function (RDF) and relative concentration analysis. To quantify the interaction between dye and DES, the interaction energy was calculated, which revealed DES₂ as the most suitable for extraction of CR. Further, the DFT calculations for the DES₂-CR system was performed with a higher level of theory to quantify its non-covalent interactions. Its binding mechanism was analyzed by non-covalent interaction analysis (NCI). The NCI analysis showed delocalization of electrons within the dye molecule as well as between DES and dye molecules. NCI analysis also confirmed the presence of hydrogen bonding, van der Waals and electrostatic interactions among the dye-DES system. Overall, this work supplied a promising and green DES for the binding of CR and its successful removal from wastewater.

包括刚果红（CR）在内的染料释放到水体中，给社会带来了巨大的水修复挑战，也是学术界和科学家迫切需要解决的问题。本文设计了由氯化胆碱（ChCl）和乙二醇（EG）分别以不同比例（DES1和DES2）组成的深共晶溶剂（DES）。此外，通过密度泛函理论计算和分子动力学模拟，探讨了ChCl、DES1和DES2与CR的相互作用。DFT计算揭示了IL/DES和高负结合能之间存在多种非共价相互作用。此外，通过在多相系统（三相和双相系统）中进行MD模拟，分析了染料对水和DESs的比较亲和力。通过均方差（MSD）、径向密度函数（RDF）和相对浓度分析分析染料在DESs中的相对亲和力。为了量化染料与DES之间的相互作用，我们计算了相互作用能，结果表明DES2最适合提取CR，并利用更高的理论水平对DES2-CR体系进行了DFT计算，以量化其非共价相互作用。通过非共价相互作用分析（NCI）分析了其结合机理。NCI分析显示电子在染料分子内以及DES和染料分子之间存在离域。NCI分析还证实了染料- des体系之间存在氢键、范德华和静电相互作用。总之，这项工作为CR的结合和废水的成功去除提供了一个有前途的绿色DES。

{"title":"Investigate the designing of deep eutectic solvents and their interaction with Congo red through DFT calculations and MD simulations","authors":"Ayushi Prajapat , Madhur Babu Singh , Pooja Bhagat , Bakusele Kabane , Prashant Singh","doi":"10.1016/j.jics.2025.102383","DOIUrl":"10.1016/j.jics.2025.102383","url":null,"abstract":"<div><div>The release of dyes, including congo red (CR), into water bodies poses a big challenge of water remediation for society and a pressing issue for the academicians and scientists to resolve. Herein, deep eutectic solvents (DES) comprised of choline chloride (ChCl) and ethylene glycol (EG) in different ratios (DES<sub>1</sub> and DES<sub>2</sub>), respectively, have been designed. Further, the interactions of ChCl, DES<sub>1</sub> and DES<sub>2</sub> with the CR are being explored by computational calculations (density functional theory computation and molecular dynamics simulations). The DFT calculations revealed various non-covalent interactions occurring among the IL/DES and high negative binding energies. Further, the comparative affinity of dye towards water and DESs was analyzed by performing the MD simulation in a multiphase system (triphasic and biphasic systems). The relative affinity of the dye in DESs was analyzed by mean square deviation (MSD), Radial Density Function (RDF) and relative concentration analysis. To quantify the interaction between dye and DES, the interaction energy was calculated, which revealed DES<sub>2</sub> as the most suitable for extraction of CR. Further, the DFT calculations for the DES<sub>2</sub>-CR system was performed with a higher level of theory to quantify its non-covalent interactions. Its binding mechanism was analyzed by non-covalent interaction analysis (NCI). The NCI analysis showed delocalization of electrons within the dye molecule as well as between DES and dye molecules. NCI analysis also confirmed the presence of hydrogen bonding, van der Waals and electrostatic interactions among the dye-DES system. Overall, this work supplied a promising and green DES for the binding of CR and its successful removal from wastewater.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 2","pages":"Article 102383"},"PeriodicalIF":3.4,"publicationDate":"2025-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145883601","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

Synchrotron X-ray scattering and simulations for demystifying molecular-level structure of coal-derived nanocarbons 同步加速器x射线散射和模拟揭开煤衍生纳米碳分子水平结构的神秘面纱

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2025-12-26 DOI: 10.1016/j.jics.2025.102379

Ashutosh Thakur , Toru Wada , Debashis Sarmah , Abhishek Hazarika , Toshiaki Taniike , Binoy K. Saikia

Coal-derived nanocarbons present a promising opportunity for advancing alternative applications of coal within the sustainable energy sector. However, their heterogeneous and disordered features impede conventional characterization techniques from providing clear insights into the molecular-level structures that are essential for rational materials development. Herein, we have integrated advanced characterizations based on synchrotron X-ray total scattering, pair distribution function (PDF), and radial distribution function (RDF) analyses with molecular simulations to unravel the local and intermediate-range structures of nanocarbon products derived from a low-grade subbituminous coal. Nanocarbons synthesized via distinct pathways were extensively analyzed to understand the impact of synthesis on primary morphological development and molecular-level structural coherence. PDF/RDF analyses reveal that, at one end, a sample characterized as graphene nanoflakes exhibits a well-defined structure with a sp² carbon fraction exceeding 91 %, approaching the structural characteristics of pristine graphene nanoplatelets. On the other end, an activated carbon sample manifests significant disorder, with broad PDF peaks and sp³-rich local environment, resembling the structure of graphene oxide synthesized by repetitive oxidation of graphite. A molecular modelling study combined with least-squares curve fitting confirms that the coal-derived graphene nanoflakes consist of large aromatic domains with few-layered structures. The structural complexity of the activated carbon could be represented by molecular models of polycyclic hydrocarbons with varying degrees of functionalization, unsaturation, and curvature, as well as by considering a linear saturated hydrocarbon structure. These results provide deeper structural insights into diverse nanocarbon products and highlight the feasibility of transforming low-grade coal into high-quality graphene-like materials.

煤衍生的纳米碳为推进煤炭在可持续能源领域的替代应用提供了一个有希望的机会。然而，它们的异质性和无序性阻碍了传统表征技术对合理材料开发所必需的分子水平结构提供清晰的见解。在此，我们将基于同步加速器x射线全散射、对分布函数（PDF）和径向分布函数（RDF）分析的先进表征与分子模拟相结合，揭示了源自低等级亚烟煤的纳米碳产品的局部和中间结构。通过不同途径合成的纳米碳进行了广泛的分析，以了解合成对初级形态发育和分子水平结构一致性的影响。PDF/RDF分析显示，在一端，表征为石墨烯纳米片的样品具有明确的结构，sp2碳分数超过91%，接近原始石墨烯纳米片的结构特征。另一方面，活性炭样品表现出明显的无序性，具有宽的PDF峰和富含sp3的局部环境，类似于石墨重复氧化合成的氧化石墨烯的结构。结合最小二乘曲线拟合的分子模型研究证实，煤衍生的石墨烯纳米片由大的芳香结构域和少层结构组成。活性炭的结构复杂性可以用不同功能化程度、不饱和程度和曲率的多环烃分子模型来表示，也可以考虑线性饱和烃结构。这些结果为不同的纳米碳产品提供了更深入的结构见解，并强调了将低品位煤转化为高质量石墨烯类材料的可行性。

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引用次数: 0