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Quantification on fire-processing intensity effects on selaginellae herba carbonisata quality using integrated colorimetric and chemical analysis 火处理强度对卷柏品质影响的综合比色和化学分析
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-22 DOI: 10.1016/j.rechem.2026.103073
Wenting Zhong , Xi Wang , Lixia Chen , Menghua Wu , Zhiguo Ma , Hui Cao , Ying Zhang

Objective

To investigate the quantitative correlation between color parameters and chemical component variations in Selaginellae Herba (SH) processed products under different firing intensities, integrating chromatographic and microscopic imaging techniques to establish objective quality control indicators for the traditional Chinese medicine processing theory of “preserving the herbal drug's nature after carbonization by stir-heating”.

Methods

We employed a Multivariate analytical approach to analyze samples representing distinct processing stages: crude (Selaginellae Herba crude, SH-Cr), optimally carbonized (Selaginellae Herba Carbonisata, SH-Ca), insufficiently carbonized SH-Ca (ISH-Ca) and excessively‑carbonized SH-Ca (ESHCa). These samples underwent macroscopic and microscopic colorimetric analysis using CIE L*a*b* measurements. Their contents of three bioactive biflavonoids—amentoflavone, sotetsuflavone, and isocryptomerin—were quantified via high-performance liquid chromatography (HPLC). Data integration and analysis were performed using partial least squares-discriminant analysis (PLS-DA) alongside correlation studies to identify key discriminative markers.

Results

The integrated analytical results demonstrated systematic changes across multiple scales during carbonization. Macroscopic and microscopic colorimetric analysis showed progressive darkening, with L* values decreasing significantly from SH-Cr to ESHCa, accompanied by tissue-specific colorimetric responses. HPLC quantification revealed distinct degradation profiles of the bioactive biflavonoids, indicating that amentoflavone exhibited greater thermal stability than sotetsuflavone, the latter of which degraded completely in ESHCa. Multivariate statistical modeling effectively discriminated processing stages (R2Y = 0.664, Q2 = 0.656), and identified microscopic color parameters, particularly epidermal cell a* values (VIP > 1.5), as more effective quality markers than macroscopic features.

Conclusion

This study establishes that microscopic color parameters, particularly the a* value of epidermal cells, serve as sensitive indicators of the chemical transformations occurring during SH carbonization. These findings provide a scientific basis for utilizing microscopic colorimetry in the quality control of carbonized traditional medicines.
目的探讨不同烧成强度下卷柏(Selaginellae Herba, SH)炮制品颜色参数与化学成分变化的定量相关性,结合色谱和显微成像技术,为“炒热炭化保本”中药炮制理论建立客观的质量控制指标。方法采用多元分析方法对不同加工阶段的样品进行分析:粗制(卷柏草粗制,SH-Cr)、最佳碳化(卷柏草,SH-Ca)、未充分碳化(ISH-Ca)和过度碳化(ESHCa)。这些样品采用CIE L*a*b*测量进行宏观和微观比色分析。采用高效液相色谱法定量测定了三种生物活性类黄酮的含量:薄荷黄酮、大豆黄酮和异星黄酮。使用偏最小二乘判别分析(PLS-DA)和相关研究进行数据整合和分析,以确定关键的判别标记。结果综合分析结果显示了碳化过程中多尺度的系统性变化。宏观和微观比色分析显示,从SH-Cr到ESHCa, L*值逐渐变暗,并伴有组织特异性比色反应。高效液相色谱法显示了不同生物活性类黄酮的降解特征,表明薄荷黄酮比豆黄酮具有更强的热稳定性,豆黄酮在ESHCa中完全降解。多元统计模型能有效区分加工阶段(R2Y = 0.664, Q2 = 0.656),并识别出微观颜色参数,尤其是表皮细胞a*值(VIP > 1.5)是比宏观特征更有效的质量标志。结论显微颜色参数,特别是表皮细胞的a*值,是SH碳化过程中化学转化的敏感指标。研究结果为显微比色法在中药炭化制剂质量控制中的应用提供了科学依据。
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引用次数: 0
Phytochemical screening, antimicrobial activity, TLC profiling, FTIR-ATR spectroscopic analysis and GC–MS profiling of Lepisanthes rubiginosa leaf extract lepisanthus rubiginosa叶片提取物的植物化学筛选、抗菌活性、TLC分析、FTIR-ATR光谱分析和GC-MS分析
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-21 DOI: 10.1016/j.rechem.2026.103085
Md. Mahadi Hasan , Md. Shawon Miah , Naim Mahmud , Most. Humayra Binta Rashid , Bijoy Chandra Ghos , Jaytirmoy Barmon
The discovery and ethnomedicinal applications of Lepisanthes rubiginosa were elucidated through comprehensive ethnobotanical observations among indigenous populations residing in forest and semi-forest ecosystems. It was utilized for its key role as medicament for long time with medicinal and economic value. Therefore, the primary objective of the current study was to perform a comprehensive phytochemical analysis, antimicrobial activity, chromatographic analysis and chemical profiling of L. rubiginosa leaf extract. The antibacterial activity was assessed using the disc diffusion method and in chromatographic analysis TLC was utilized to separate the methanolic extract using a solvent system consisting of n-Hexane, Ethyl Acetate (EtOAc), methanol (MeOH) and chloroform (CHCl3). Moreover, methanolic extract was characterized using FTIR-ATR and GC–MS. Phytochemical screening showed the presence of sugar, glycosides, alkaloids, tannins, phenolic content (106.57 ± 11.25 mg GAE/g) and flavonoid content (88.72 ± 3.34 QE mg/g). In antimicrobial assessments, the dose of 500 μg/disc showed the highest inhibition against the gram-negative bacterium Shigella boydii and the inhibitory zone measured 26.2 ± 1.2 mm whereas in Bacillus subtilis, a gram-positive bacterium, the dosage of 250 μg/disc showed the least amount of inhibition and that was 9.0 ± 0.4 mm. TLC results showed ethyl acetate: n-hexane (4,1) ratio separates five compounds from the extract and their Rf values were 0.14, 0.22, 0.33, 0.48, and 0.82 respectively. FTIR analysis confirms the presence of functional groups like aldehydes, ketones, ethers, esters, amines, alcohols etc. Twelve compounds were identified using GC–MS, with the highest percentage (64.10%) being phenol, 2,4-bis(1,1-dimethylethyl). Further investigation will be needed for isolation and characterization of bioactive compounds.
通过对生活在森林和半森林生态系统中土著种群的民族植物学观察,阐述了Lepisanthes rubiginosa的发现及其民族医学应用。长期以来,它作为一种重要的药物,具有药用价值和经济价值。因此,本研究的主要目的是进行综合的植物化学分析、抗菌活性、色谱分析和化学分析。采用圆盘扩散法测定其抑菌活性,采用薄层色谱法对甲醇提取物进行分离,溶剂体系为正己烷、乙酸乙酯(EtOAc)、甲醇(MeOH)和氯仿(CHCl3)。并用FTIR-ATR和GC-MS对甲醇提取物进行了表征。植物化学筛选结果显示,其中糖、苷类、生物碱、单宁、酚类含量(106.57±11.25 mg GAE/g)、类黄酮含量(88.72±3.34 QE mg/g)。在抑菌试验中,500 μg/disc对革兰氏阴性杆菌博氏志贺氏菌的抑菌效果最好,抑菌带为26.2±1.2 mm;对革兰氏阳性杆菌枯草芽孢杆菌的抑菌带为250 μg/disc,抑菌带最小,为9.0±0.4 mm。薄层色谱结果表明,乙酸乙酯:正己烷(4,1)比可分离出5种化合物,其Rf值分别为0.14、0.22、0.33、0.48和0.82。FTIR分析证实了功能基团的存在,如醛、酮、醚、酯、胺、醇等。GC-MS共鉴定出12个化合物,其中苯酚2,4-二甲基乙基(1,1-二甲基乙基)占64.10%;需要进一步的研究来分离和鉴定生物活性化合物。
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引用次数: 0
Comparative analysis of carbon and boron nitride nanotubes for efficient encapsulation and delivery of niraparib 氮化硼和碳纳米管对尼拉帕尼包封和递送的比较分析
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-21 DOI: 10.1016/j.rechem.2026.103082
Arefeh Esmaeili
Niraparib, a potent Poly (ADP-ribose) Polymerase (PARP) inhibitor, has shown considerable efficacy against ovarian cancer and other high-grade malignancies. However, its poor aqueous solubility and limited bioavailability remain significant challenges for clinical application. This study utilizes Molecular Dynamics (MD) and Steered Molecular Dynamics (SMD) simulations to systematically assess the encapsulation efficiency and membrane translocation behavior of Niraparib (NPR) within Boron Nitride Nanotubes (BNNTs) and Carbon Nanotubes (CNTs). Additionally, quantum mechanical calculations were conducted to evaluate the electronic properties and reactivity of NPR, providing insights into its non-covalent interactions with the nanotubes. MD simulation results reveal that BNNTs exhibit superior encapsulation efficiency over CNTs, demonstrated by stronger van der Waals interactions, higher atomic contact numbers, and enhanced hydrogen bonding with NPR. Analysis of Radius of Gyration (Rg), Radial Distribution Function (RDF), and Solvent Accessible Surface Area (SASA) confirms that BNNT provides a more stable and structured encapsulation environment. Furthermore, SMD simulations indicate that the BNNT@NPR complex exhibits a lower energy barrier and smoother force-displacement profile during translocation across a Dipalmitoylphosphatidylcholine (DPPC) lipid bilayer, suggesting enhanced membrane permeability compared to CNT@NPR. This superior performance is attributed to stronger interactions between BNNT and NPR, resulting in enhanced structural integrity and effective encapsulation. Overall, BNNTs demonstrate excellent potential as nanocarriers for Niraparib, offering improved drug stability, efficient cellular uptake, and enhanced biocompatibility. These findings establish BNNTs as a promising platform for nanoparticle-based drug delivery, warranting further experimental validation and in vivo studies to confirm their clinical applicability.
Niraparib是一种有效的聚(adp -核糖)聚合酶(PARP)抑制剂,对卵巢癌和其他高级恶性肿瘤显示出相当大的疗效。然而,其水溶性差和生物利用度有限仍然是临床应用的重大挑战。本研究利用分子动力学(MD)和定向分子动力学(SMD)模拟系统地评估了Niraparib (NPR)在氮化硼纳米管(BNNTs)和碳纳米管(CNTs)中的包封效率和膜转运行为。此外,还进行了量子力学计算来评估NPR的电子特性和反应性,从而深入了解其与纳米管的非共价相互作用。MD模拟结果表明,bnnt的包封效率优于碳纳米管,表现为更强的范德华相互作用、更高的原子接触数以及与NPR的氢键增强。对旋转半径(Rg)、径向分布函数(RDF)和溶剂可及表面积(SASA)的分析证实了BNNT提供了一个更稳定和结构化的封装环境。此外,SMD模拟表明BNNT@NPR复合物在双棕榈酰磷脂酰胆碱(DPPC)脂质双分子层的易位过程中表现出更低的能量屏障和更平滑的力-位移曲线,表明与CNT@NPR相比,膜通透性增强。这种优异的性能归因于BNNT和NPR之间更强的相互作用,从而增强了结构完整性和有效的封装。总的来说,bnnt作为尼拉帕尼的纳米载体表现出了极好的潜力,提供了更好的药物稳定性、有效的细胞摄取和增强的生物相容性。这些发现确立了bnnt作为基于纳米颗粒的药物递送的一个有前景的平台,需要进一步的实验验证和体内研究来确认其临床适用性。
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引用次数: 0
A new hydrazone ligand and its cu(II) and cd(II) complexes: Interaction with DNA and HSA, molecular docking and DFT calculations 一种新的腙配体及其cu(II)和cd(II)配合物:与DNA和HSA的相互作用、分子对接和DFT计算
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-20 DOI: 10.1016/j.rechem.2025.103012
Elham Moradinia , Mohammadreza Mansournia , Zahra Aramesh-Boroujeni , Abdol-Khalegh Bordbar
The present work includes the condensation of isophthalaldehyde with p-toluic hydrazide in ethanolic solution to prepare the Schiff base ligand. In the following, the resulting tetradentate ligand (H2L) was complexed with copper(II) and cadmium(II) to form Cu2L2 and [Cd2(H2L)2Cl2]Cl2, respectively. In order to identify synthesized samples, FT-IR spectra, 1H NMR spectra, elemental analyses and UV–Vis methods were used. The interaction of fish salmon-DNA (FS-DNA) and human serum albumin (HSA) with all synthesized compounds were explored with the help of UV–vis absorption, fluorescence and molecular docking methods. According to the investigations, it was confirmed that the ligand and its complexes bind to DNA and HSA through Van der Waals interactions and hydrogen bonds. Moreover, density functional theory (DFT) studies of synthesis complexes were performed to determine the structural and electronic properties.
本文研究了异苯二醛与对甲苯肼在乙醇溶液中的缩合反应,制备了席夫碱配体。在下面,得到的四齿配体(H2L)与铜(II)和镉(II)分别络合形成Cu2L2和[Cd2(H2L)2Cl2]Cl2。为了鉴定合成的样品,采用了FT-IR光谱、1H NMR光谱、元素分析和UV-Vis等方法。利用紫外-可见吸收、荧光和分子对接等方法,研究了三文鱼dna (FS-DNA)和人血清白蛋白(HSA)与所有合成化合物的相互作用。研究证实,该配体及其配合物通过范德华相互作用和氢键与DNA和HSA结合。此外,利用密度泛函理论(DFT)研究了合成配合物的结构和电子性质。
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引用次数: 0
Synthesis and biological evaluation of heteroarylnitrile derivatives for motile ciliogenesis 运动纤毛用杂芳腈衍生物的合成及生物学评价
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-20 DOI: 10.1016/j.rechem.2026.103078
Gwi Bin Lee , Gopalakrishnan Chandrasekaran , Da Bin Jeon , Chan-Young Park , Parvathi Varier Sundareswaran , Byeong Wook Choi , Pyeongkeun Kim , Jihyeon Yoon , Seok-Yong Choi , Jin Hee Ahn
Motile cilia play a critical role in maintaining tissue homeostasis by driving fluid movement and clearing inhaled particles or pathogens. Dysfunction of these organelles underlies a range of ciliopathies, most notably affecting the respiratory system. Building on previous studies that identified molecules promoting motile cilia formation, we tried to discover novel small molecules that enhance motile ciliogenesis. To this end, we conducted a phenotype-based high-throughput screen using a Tg(foxj1a:eGFP) zebrafish reporter line, which led to the identification of a new chemotype hit. Subsequent structure–activity relationship (SAR) studies resulted in the development of compound 19b, which promoted motile cilia formation in zebrafish embryos. Its efficacy was further validated in ex vivo air–liquid interface (ALI) cultures of mouse tracheal epithelial cells, where treatment with 19b significantly increased the number of multiciliated cells. These findings suggest that compound 19b is a useful chemical probe for studying ciliogenesis and a potential lead for therapeutic development in motile ciliopathies.
运动纤毛通过驱动流体运动和清除吸入颗粒或病原体,在维持组织稳态中起关键作用。这些细胞器的功能障碍是一系列纤毛病的基础,最明显的是影响呼吸系统。在先前研究的基础上,我们发现了促进运动性纤毛形成的分子,我们试图发现新的小分子,增强运动性纤毛的形成。为此,我们使用Tg(foxj1a:eGFP)斑马鱼报告系进行了基于表型的高通量筛选,从而鉴定出了一个新的化学型。随后的构效关系(SAR)研究导致了化合物19b的发育,该化合物促进了斑马鱼胚胎中活动纤毛的形成。在小鼠气管上皮细胞的体外气液界面(ALI)培养中进一步验证了其功效,其中19b处理显著增加了多纤毛细胞的数量。这些发现表明,化合物19b是研究纤毛发生的一种有用的化学探针,并可能成为运动性纤毛病治疗的潜在先导。
{"title":"Synthesis and biological evaluation of heteroarylnitrile derivatives for motile ciliogenesis","authors":"Gwi Bin Lee ,&nbsp;Gopalakrishnan Chandrasekaran ,&nbsp;Da Bin Jeon ,&nbsp;Chan-Young Park ,&nbsp;Parvathi Varier Sundareswaran ,&nbsp;Byeong Wook Choi ,&nbsp;Pyeongkeun Kim ,&nbsp;Jihyeon Yoon ,&nbsp;Seok-Yong Choi ,&nbsp;Jin Hee Ahn","doi":"10.1016/j.rechem.2026.103078","DOIUrl":"10.1016/j.rechem.2026.103078","url":null,"abstract":"<div><div>Motile cilia play a critical role in maintaining tissue homeostasis by driving fluid movement and clearing inhaled particles or pathogens. Dysfunction of these organelles underlies a range of ciliopathies, most notably affecting the respiratory system. Building on previous studies that identified molecules promoting motile cilia formation, we tried to discover novel small molecules that enhance motile ciliogenesis. To this end, we conducted a phenotype-based high-throughput screen using a Tg(foxj1a:eGFP) zebrafish reporter line, which led to the identification of a new chemotype hit. Subsequent structure–activity relationship (SAR) studies resulted in the development of compound <strong>19b</strong>, which promoted motile cilia formation in zebrafish embryos. Its efficacy was further validated in ex vivo air–liquid interface (ALI) cultures of mouse tracheal epithelial cells, where treatment with <strong>19b</strong> significantly increased the number of multiciliated cells. These findings suggest that compound <strong>19b</strong> is a useful chemical probe for studying ciliogenesis and a potential lead for therapeutic development in motile ciliopathies.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103078"},"PeriodicalIF":4.2,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075202","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Estrogenic activity evaluation of canned beans by combined bioassay and analytical methods 用生物测定和分析相结合的方法评价罐装豆子的雌激素活性
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-20 DOI: 10.1016/j.rechem.2026.103081
Nader Akbari , Shahrbano Rostami , Mahmoud Ghazi-Khansari , Gholamreza Jahed- Khaniki , Nabi Shariatifar , Parisa Sadighara
In this study, xenoestrogens or estrogenic compounds were evaluated in canned beans. For this purpose, the estrogenic activity of canned beans was evaluated using bioassay and advanced analytical tests. After ensuring the safety and quality of canned beans, the samples were extracted with solvents. High performance liquid chromatography, quadrupole time-of-flight mass spectrometry (HPLC-Q-TOF-MS) were performed to identify compounds and bioassay tests with the prepared extracts. The extracts were placed in the vicinity of human MCF-7 cells. These cells have estrogen receptors. An E-screen test was done, and cells increased compared to the positive control group (17β-estradiol). A reverse transcription-quantitative polymerase chain reaction (RT-qPCR) test was also performed to evaluate the level of binding to estrogen receptors, and finally, the compounds in the extract were identified with HPLC-Q-TOF-MS. The MCF-7 proliferation rate ranged from 47 to 71%, confirming moderate estrogenic activity. RT-qPCR revealed higher ERβ expression (3.2-fold) than ERα (2.6-fold). HPLC-QTOF-MS identified phytoestrogens (genistein, daidzein, equol, coumestrol, biochanin A) and bisphenol A as major contributors. The combined bioassay-analytical methods provides a reliable results for detecting endocrine active substances in food products.
在这项研究中,异种雌激素或雌激素化合物在罐装豆类进行了评估。为此,采用生物测定法和先进的分析方法对罐装豆子的雌激素活性进行了评价。在保证罐头豆子的安全和质量后,用溶剂提取样品。采用高效液相色谱、四极杆飞行时间质谱(HPLC-Q-TOF-MS)对提取物进行化合物鉴定和生物测定。这些提取物被放置在人MCF-7细胞附近。这些细胞有雌激素受体。进行E-screen测试,与阳性对照组(17β-雌二醇)相比,细胞增加。采用逆转录-定量聚合酶链反应(RT-qPCR)检测其与雌激素受体的结合水平,最后采用HPLC-Q-TOF-MS对提取物中的化合物进行鉴定。MCF-7的增殖率从47%到71%不等,证实了适度的雌激素活性。RT-qPCR结果显示,ERβ的表达量(3.2倍)高于ERα(2.6倍)。HPLC-QTOF-MS鉴定出植物雌激素(染料木素、大豆素、雌马酚、古雌醇、生物茶素A)和双酚A是主要成分。该方法为食品中内分泌活性物质的检测提供了可靠的结果。
{"title":"Estrogenic activity evaluation of canned beans by combined bioassay and analytical methods","authors":"Nader Akbari ,&nbsp;Shahrbano Rostami ,&nbsp;Mahmoud Ghazi-Khansari ,&nbsp;Gholamreza Jahed- Khaniki ,&nbsp;Nabi Shariatifar ,&nbsp;Parisa Sadighara","doi":"10.1016/j.rechem.2026.103081","DOIUrl":"10.1016/j.rechem.2026.103081","url":null,"abstract":"<div><div>In this study, xenoestrogens or estrogenic compounds were evaluated in canned beans. For this purpose, the estrogenic activity of canned beans was evaluated using bioassay and advanced analytical tests. After ensuring the safety and quality of canned beans, the samples were extracted with solvents. High performance liquid chromatography, quadrupole time-of-flight mass spectrometry (HPLC-Q-TOF-MS) were performed to identify compounds and bioassay tests with the prepared extracts. The extracts were placed in the vicinity of human MCF-7 cells. These cells have estrogen receptors. An <em>E</em>-screen test was done, and cells increased compared to the positive control group (17β-estradiol). A reverse transcription-quantitative polymerase chain reaction (RT-qPCR) test was also performed to evaluate the level of binding to estrogen receptors, and finally, the compounds in the extract were identified with HPLC-Q-TOF-MS. The MCF-7 proliferation rate ranged from 47 to 71%, confirming moderate estrogenic activity. RT-qPCR revealed higher ERβ expression (3.2-fold) than ERα (2.6-fold). HPLC-QTOF-MS identified phytoestrogens (genistein, daidzein, equol, coumestrol, biochanin A) and bisphenol A as major contributors. The combined bioassay-analytical methods provides a reliable results for detecting endocrine active substances in food products.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103081"},"PeriodicalIF":4.2,"publicationDate":"2026-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075205","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Integrated experimental and computational investigation of a novel carbazole-based dihydropyridine derivative: Synthesis, spectroscopic analysis, molecular docking, and dynamics studies 一种新型卡唑基二氢吡啶衍生物的综合实验和计算研究:合成、光谱分析、分子对接和动力学研究
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-20 DOI: 10.1016/j.rechem.2026.103080
R. Karthick , G. Velraj , Ramesh Kumar Raji , A. Karuppusamy , S. Karthikeyan , Naser Qamhieh , Fathalla Hamed
Diethyl 4-(4-(9H-carbazol-9-yl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (DHPC) is a novel compound with potential pharmacological and biomedical applications. Its unique structural features and electronic properties make it a promising candidate for drug discovery and molecular interaction studies. This novel compound, DHPC was synthesized using the classical Hantzsch route. Comprehensive experimental and theoretical studies were conducted to investigate its structural, vibrational, NMR, and electronic properties. Density Functional Theory (DFT) calculations employing the B3LYP exchange-correlation functional were used to correlate molecular and structural characteristics. The electronic properties of DHPC, including the energy band gap between the HOMO-LUMO orbitals, were calculated using TD-DFT/B3LYP/6–311++G(d,p) basis set. Natural Bond Orbital (NBO) analysis was performed to evaluate the compound's strength and stability. The 1H NMR and 13C NMR spectra were investigated using the Gauge-Independent Atomic Orbital (GIAO) method, with tetramethylsilane (TMS) as a reference. Global reactivity parameters such as Fukui functions, and the molecular electrostatic potential (MEP) map were employed to identify reactive sites within the compound. These DFT-derived electronic and structural insights contribute to understanding the potential pharmacological actions of DHPC. Further, molecular docking analysis was performed to identify the binding interactions of the ligand with target proteins, revealing the possible binding sites. The stability and dynamics of the protein-ligand complex were assessed through molecular dynamics simulations. These integrated studies provide a robust framework for exploring DHPC's potential in pharmacological and biomedical applications.
二乙基4-(4-(9h -咔唑-9-基)苯基)-2,6-二甲基-1,4-二氢吡啶-3,5-二羧酸酯(DHPC)是一种具有潜在药理和生物医学应用价值的新型化合物。其独特的结构特征和电子性质使其成为药物发现和分子相互作用研究的有希望的候选者。这种新型化合物DHPC是用经典的Hantzsch方法合成的。对其结构、振动、核磁共振和电子特性进行了全面的实验和理论研究。密度泛函理论(DFT)计算采用B3LYP交换相关函数来关联分子和结构特征。采用TD-DFT/B3LYP/ 6-311 ++G(d,p)基集计算了DHPC的电子性质,包括HOMO-LUMO轨道间的能带隙。用天然键轨道(NBO)分析了化合物的强度和稳定性。以四甲基硅烷(TMS)为参比物,采用非量规原子轨道(GIAO)方法研究了其1H NMR和13C NMR谱。利用全局反应性参数(如福井函数)和分子静电势(MEP)图来确定化合物内的反应位点。这些dft衍生的电子和结构见解有助于理解DHPC的潜在药理作用。进一步,进行分子对接分析以确定配体与靶蛋白的结合相互作用,揭示可能的结合位点。通过分子动力学模拟评估了蛋白质-配体复合物的稳定性和动力学。这些综合研究为探索DHPC在药理学和生物医学应用方面的潜力提供了一个强有力的框架。
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引用次数: 0
Performance evaluation of a de-embedded de-alloyed Cu2+1O/cu/Si@C anode material used in lithium-ion batteries 锂离子电池用脱嵌脱合金Cu2+ 10o /cu/Si@C负极材料性能评价
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-20 DOI: 10.1016/j.rechem.2026.103079
Zhanshou Yang , Fafeng Xu , Yuhong Li , Zhengrong Niu , Bo Li , Haitao Feng , Jinbo Zeng , Keli Yang , Honghui Liu
Lithium-ion batteries (LIBs) are widely used in new energy vehicles, portable electronic products and power batteries owing to their high open-circuit voltage, high specific energy and low self-discharge rate. The embedded graphite anodes of LIBs have a low theoretical specific capacity and cannot meet the requirements of high-energy-density electronic devices. Herein, an Al–Mg–Cu–Si–Sn alloy was first prepared via melting, and a Cu2+1O/Cu/Si composite was subsequently synthesized via de-alloying. Furthermore, the composite was coated with carbon to obtain Cu2+1O/Cu/Si@C—an LIB anode material exhibiting a high energy density. The physical phase, microstructure and lithium-storage performance of the de-embedded Cu2+1O/Cu/Si@C anode material were analyzed via characterization methods such as X-ray diffraction, scanning electron microscopy–energy-dispersive X-ray spectroscopy (EDS), transmission electron microscopy–EDS and electrochemical analysis. The anode material exhibited a specific capacity of 995.6 mAh/g, a first-time Coulombic efficiency of 75.5%, a specific capacity of 604.4 mAh/g after 500 charge/discharge cycles and good multiplicative rate performance at current densities of <1C.
锂离子电池具有开路电压高、比能量高、自放电率低等特点,广泛应用于新能源汽车、便携式电子产品和动力电池等领域。嵌入式锂离子电池的石墨阳极理论比容量较低,不能满足高能量密度电子器件的要求。首先通过熔融法制备了Al-Mg-Cu-Si-Sn合金,然后通过脱合金法制备了Cu2+ o /Cu/Si复合材料。在复合材料表面包覆碳,得到Cu2+ 10o /Cu/Si@C -一种能量密度高的锂离子电池负极材料。采用x射线衍射、扫描电子显微镜-能谱仪(EDS)、透射电子显微镜-能谱仪(EDS)和电化学分析等表征方法对脱嵌Cu2+ 10 /Cu/Si@C负极材料的物相、微观结构和储锂性能进行了分析。阳极材料的比容量为995.6 mAh/g,首次库仑效率为75.5%,500次充放电循环后的比容量为604.4 mAh/g,在1C电流密度下具有良好的倍率性能。
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引用次数: 0
Aird 2.0: High-performance mass spectrometry data format optimized for computational analysis Aird 2.0:为计算分析优化的高性能质谱数据格式
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-20 DOI: 10.1016/j.rechem.2026.103083
Xixi Wang , Miaoshan Lu , Junjie Tong , Shuochao Li , Changbin Yu
Background: The escalating volume of data generated by mass spectrometry (MS) presents a significant bottleneck for large-scale computational analysis. While data compression is crucial, the primary challenge lies in accelerating data access for processing-intensive tasks. To address this, we introduce Aird 2.0, a high-performance data format engineered for rapid data retrieval and efficient storage. Results: Aird 2.0 features a novel, dynamic compression framework that intelligently selects from six specialized algorithms to optimize performance for any given MS file. Our comprehensive evaluation on 58 public datasets demonstrates that Aird 2.0 achieves a 2.8-fold increase in random-access speed and a 6-fold increase in full-file loading speed compared to the standard mzML format, while also reducing file sizes by an average of 12.3% over its predecessor, Aird 1.0. Additionally, it enhances metadata deserialization speed by 2.5-fold and halves metadata file size, further accelerating analysis workflows.
Significance: Supported by a comprehensive conversion client (AirdPro) and SDKs for Java and C#. Aird 2.0 is a comprehensive, open-source solution for accelerating the analysis of large-scale Mass Spectrometry data. It provides a high-performance data format that can be seamlessly integrated into existing software ecosystems, offering a robust foundation for future research and development.
背景:质谱(MS)产生的数据量不断增加,对大规模计算分析构成了重大瓶颈。虽然数据压缩至关重要,但主要的挑战在于加速处理密集型任务的数据访问。为了解决这个问题,我们引入了Aird 2.0,这是一种高性能数据格式,用于快速数据检索和高效存储。结果:Aird 2.0具有一个新颖的动态压缩框架,它可以智能地从六种专门的算法中进行选择,以优化任何给定MS文件的性能。我们对58个公共数据集的综合评估表明,与标准mzML格式相比,Aird 2.0在随机访问速度上提高了2.8倍,在完整文件加载速度上提高了6倍,同时比其前身Aird 1.0平均减少了12.3%的文件大小。此外,它将元数据反序列化速度提高了2.5倍,并将元数据文件大小减半,进一步加快了分析工作流程。重要意义:支持全面的转换客户端(AirdPro)和Java和c#的sdk。Aird 2.0是一个全面的、开源的解决方案,用于加速大规模质谱数据的分析。它提供了一种高性能的数据格式,可以无缝集成到现有的软件生态系统中,为未来的研究和开发提供了坚实的基础。
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引用次数: 0
Dual-mode chemosensing of iron ions by new schiff bases derived from cinnamyl 5,5′-dimethyl- and diphenylhydantoins 肉桂基5,5 ' -二甲基-和二苯基羟基丹酮衍生的新席夫碱对铁离子的双模化学感应
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-01-19 DOI: 10.1016/j.rechem.2026.103065
Stela Georgieva , Petia Peneva , Le Thi Mai Hoa , Petar Todorov
Two novel hydantoin–cinnamic Schiff bases were synthesized and fully characterized using several analytical techniques, with the aim of evaluating their potential as smart chemosensors for heavy metal ions. Given the electron-donating characteristics of the hydantoin and cinnamic fragments, both compounds (1E,2E)-5,5′-dimethyl-3-((3-phenylallylidene)amino)imidazolidine-2,4-dione (K1) and (1E,2E)-5,5′-diphenyl-3-((−3-phenylallylidene)amino)imidazolidine-2,4-dione (K2) were examined by electrochemical and spectral (UV–Vis and fluorimetry) methods to determine their fundamental chemical behavior. Parallel studies used UV–Vis and fluorimetry to analyze the metal ions by complexation in solution. The greatest signal change was observed in the presence of Fe3+, with the candidate for its sensor detection with the highest sensitivity being the hydantoin cinnamyl Schiff base (K1). A mercury droplet working electrode was used to detect Fe3+ after complexation with K1 and K2. Evidence for the formation of new complex compounds was provided by scanning in cyclic and DPP modes, and experiments were applied for Fe3+ recognition using the organic ligands. The effectiveness of the new spectral and electrochemical methods was assessed based on how accurate, precise, and sensitive they were for detecting Fe3+. The establishment of two separate but useful methods—spectrofluorometric and electrochemical—for the detection of Fe3+ using one type of organic ligand provides a clear advantage for the analysis. The dual-mode sensing capability of the new investigated Schiff base would allow flexible adaptation to different analytical platforms and sample types. This flexibility increases reliability through cross-validation and reduces the dependence on a single detection technique.
摘要合成了两种新型氢氧化钠-肉桂希夫碱,并利用多种分析技术对其进行了全面表征,目的是评估它们作为重金属离子智能化学传感器的潜力。鉴于海因酸和肉桂酸片段的给电子特性,采用电化学和光谱(紫外-可见和荧光)方法对化合物(1E,2E)-5,5 ' -二甲基-3-((3-苯丙烯基)氨基)咪唑烷-2,4-二酮(K1)和(1E,2E)-5,5 ' -二苯基-3-((-3-苯丙烯基)氨基)咪唑烷-2,4-二酮(K2)进行了研究,以确定它们的基本化学行为。平行研究采用紫外-可见和荧光法分析溶液中的金属离子络合。在Fe3+的存在下观察到最大的信号变化,其传感器检测的灵敏度最高的候选物是hydantoin cinnamyl Schiff碱(K1)。用汞滴工作电极检测与K1和K2络合后的Fe3+。在循环和DPP模式下的扫描为新复合物的形成提供了证据,并利用有机配体对Fe3+进行了识别实验。根据光谱和电化学方法检测Fe3+的准确性、精密度和灵敏度,对其有效性进行了评价。建立两种独立但有用的方法-荧光光谱法和电化学-用于使用一种有机配体检测Fe3+,为分析提供了明显的优势。新研究的希夫基地的双模式传感能力将允许灵活适应不同的分析平台和样品类型。这种灵活性通过交叉验证提高了可靠性,减少了对单一检测技术的依赖。
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Results in Chemistry
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