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A flexible SERS substrate for highly sensitive detection of aromatic volatile organic compounds 用于高灵敏度检测芳香族挥发性有机化合物的柔性SERS底物
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-01 Epub Date: 2026-01-15 DOI: 10.1016/j.rechem.2026.103071
Bingxue Wen , Ziwen Wu , YanHua Yuan , Gang Wang , Bohan Gu , Zhiqin Geng , Xin Huang
Long-term exposure to aromatic volatile organic compounds (VOCs) will create a lot of damage in the body, making their efficient collection and highly sensitive detection a crucial task. Herein, we developed a flexible surface-enhanced Raman scattering (SERS) substrate by loading gold nanoparticle multimers onto oil blotting paper (Au NPs-OBP) for the highly sensitive detection of aromatic VOCs. Leveraging a hydrophobic surface and similarity compatibility principle, the substrate facilitates efficient adsorption of trace aromatic VOCs from human skin. The coagulation of the OBP further causes tight aggregation of Au NPs, anchoring them firmly to the fibers and generating dense hot spots for SERS enhancement. The Au NPs-OBP substrate confirms high sensitivity, with limits of detection (LOD) of 4.628 × 10−11 M and 9.422 × 10−9 M for Rhodamine 6G (R6G) and p-nitrophenol (4-NP), respectively. Finite difference time domain (FDTD) simulations demonstrated that the substrate possesses a homogeneous high local electromagnetic field. Excellent reproducibility was achieved across randomly selected spots on the same substrate and among substrates from different batches. The LOD for catechol was found to be 6.657 × 10−12 M, and the recovery rate improved further, varying between 89.26% and 97.09%. These results indicate that the Au NPs-OBP substrate is a promising platform for the highly sensitive detection of the aromatic VOCs.
长期暴露于芳香族挥发性有机化合物(VOCs)中会对人体造成很大的伤害,使其高效收集和高灵敏度检测成为一项至关重要的任务。在此,我们开发了一种柔性表面增强拉曼散射(SERS)衬底,通过在油印迹纸(Au NPs-OBP)上加载金纳米粒子多聚体,用于高灵敏度检测芳香族挥发性有机化合物。利用疏水表面和相似相容性原理,底物有助于有效吸附人体皮肤中的痕量芳香族挥发性有机化合物。OBP的凝固进一步导致Au NPs紧密聚集,将它们牢牢地固定在纤维上,并产生密集的热点,用于SERS增强。Au NPs-OBP底物具有较高的灵敏度,对罗丹明6G (R6G)和对硝基苯酚(4-NP)的检出限分别为4.628 × 10−11 M和9.422 × 10−9 M。时域有限差分(FDTD)仿真结果表明,该衬底具有均匀的高局域电磁场。在同一底物上随机选择的点和不同批次的底物之间实现了良好的再现性。对儿茶酚的LOD为6.657 × 10−12 M,回收率为89.26% ~ 97.09%。这些结果表明,Au NPs-OBP底物是一种具有高灵敏度的芳香性VOCs检测平台。
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引用次数: 0
Corrigendum to “Modulating electronic properties of MoS2 via Sn-doping for efficient Electrocatalytic water splitting” [Results Chem. 20 (2026) 103063] “通过sn掺杂调制MoS2的电子性质以实现高效电催化水分解”的勘误表[Results Chem. 20 (2026) 103063]
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-01 Epub Date: 2026-01-30 DOI: 10.1016/j.rechem.2026.103084
Amit Saraswat, Anuj Kumar
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引用次数: 0
Application of mass spectrometry in the study of the material basis of Chinese herbal decoctions 质谱法在中药煎剂物质基础研究中的应用
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-01 Epub Date: 2026-01-30 DOI: 10.1016/j.rechem.2026.103100
Jingli Zhang , Shenghu Liu , Lulu Sun, Chang Liu, Yuzhou Chen, Yang Liu
Decoction, a classic dosage form of Traditional Chinese Medicine (TCM), has been employed since the era of Yi Yin. The inherently complex composition of individual herbal medicines, coupled with interactions among constituents during co-decoction, results in an exceedingly complicated chemical profile of decoctions. This complexity renders the elucidation of their material basis and pharmacological mechanisms a central challenge in the modernization of TCM. Mass spectrometry (MS), owing to its high sensitivity and resolution, has emerged as a pivotal technique for deciphering the material basis of decoctions. This review provides an overview of MS and its commonly hyphenated techniques. It systematically summarizes key applications of MS in decoction research, encompassing: 1) decoction process studies (including decoction method investigation and self-assembled nanoparticle research); 2) quality control aspects (including fingerprinting, quality marker identification, and consistency evaluation between decoctions and formula granules); and 3) research on pharmacologically active substances (including spectrum-effect relationship, network pharmacology, metabolomics, pharmacokinetics, serum pharmacochemistry and serum pharmacology, and Chinmedomics studies). This review aims to provide a reference for future research and development of TCM decoctions. Green Analytical Chemistry (GAC) and White Analytical Chemistry (WAC), as forefront paradigms in analytical science, emphasize environmental friendliness and comprehensive practical utility, respectively. Furthermore, this review assesses the applications of MS in decoction studies from the perspectives of greenness and whiteness, thereby offering robust support for the sustainable promotion and standardized application of MS technologies in this field.
汤剂是一种经典的中药剂型,自易阴时代开始使用。由于中药本身的成分复杂,再加上共煎过程中各成分之间的相互作用,导致煎剂的化学成分极其复杂。这种复杂性使得阐明其物质基础和药理机制成为中医药现代化的核心挑战。质谱法(MS)以其高灵敏度和高分辨率,已成为破译汤剂物质基础的关键技术。本文综述了质谱及其常用的连字符技术。系统总结了质谱在汤剂研究中的关键应用,包括:1)汤剂过程研究(包括汤剂方法研究和自组装纳米颗粒研究);2)质量控制方面(包括指纹图谱、质量标记鉴别、煎剂与配方颗粒一致性评价);3)药理活性物质研究(包括谱效关系、网络药理学、代谢组学、药代动力学、血清药物化学和血清药理学、中国组学研究)。本文综述旨在为今后中药煎剂的研究开发提供参考。绿色分析化学(GAC)和白色分析化学(WAC)作为分析科学的前沿范式,分别强调环境友好性和综合实用性。此外,本文还从绿度和白度两个角度对质谱技术在汤剂研究中的应用进行了评价,为质谱技术在该领域的可持续推广和规范应用提供有力支持。
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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 : 2026-03-01 Epub 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
Covalent post-synthetic modification of metal-organic frameworks: A strategy for designing heterogeneous catalysts 金属有机骨架的共价合成后改性:设计非均相催化剂的策略
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-01 Epub Date: 2026-01-13 DOI: 10.1016/j.rechem.2026.103064
Alireza Banan
Covalent post-synthetic modification (PSM) represents a robust and irreversible strategy for precisely engineering the chemical functionality of metal–organic frameworks (MOFs) without compromising their structural integrity or porosity. This review surveys recent developments in covalent PSM approaches that enhance catalytic performance by introducing diverse functional groups—such as amines, carboxylic acids, sulfonic acids, phosphonic acids, imines, and guanidines—onto MOF organic linkers. These modifications enable fine-tuning of active site distribution, electronic environments, and acid–base properties, thereby facilitating cooperative and multifunctional catalysis. Through detailed analysis of structure–activity relationships and representative catalytic systems, covalent PSM is established as a powerful strategy for designing efficient, selective, and recyclable MOF-based heterogeneous catalysts applicable to a broad range of organic transformations.
共价合成后修饰(PSM)代表了一种强大的、不可逆的策略,可以精确地设计金属有机框架(mof)的化学功能,而不影响其结构完整性或孔隙度。本文综述了共价PSM方法的最新进展,这些方法通过在MOF有机连接剂上引入不同的官能团(如胺、羧酸、磺酸、膦酸、亚胺和胍)来提高催化性能。这些修饰可以对活性位点分布、电子环境和酸碱性质进行微调,从而促进协同和多功能催化。通过对结构-活性关系和代表性催化体系的详细分析,建立了共价PSM作为设计高效,选择性和可回收的mof基非均相催化剂的有力策略,适用于广泛的有机转化。
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引用次数: 0
Syngas production via CO2 reforming of methane over Ni-Co-Mg-Al-La catalysts derived from hydrotalcite precursors prepared by ultrasound-assisted co-precipitation method 超声辅助共沉淀法制备的水滑石前驱体Ni-Co-Mg-Al-La催化剂上甲烷CO2重整制合成气
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-01 Epub Date: 2026-01-14 DOI: 10.1016/j.rechem.2026.103070
Hamed Kalawoun, Muriel Chaghouri, François Delattre, Cédric Gennequin
Dry reforming of methane (DRM) is a promising route for syngas production, especially over nanostructured catalysts. This study reports the synthesis of Ni-Co-Mg-Al-La mixed oxides derived from layered double hydroxides (LDHs) by two methods, conventional co-precipitation and a modified approach involving ultrasonic irradiation (US). The different compositions were characterized by XRD, TG/DTA, N2 adsorption-desorption, and SEM-EDX techniques. XRD and DTA results confirm that ultrasonic irradiation promotes the incorporation of lanthanum ions into the lamellar structure. Moreover, the specific surface areas of samples increase by 25% in the US. Due to the enhancement of physicochemical properties, catalysts prepared using ultrasound exhibited improved catalytic activity, with a 5.5% increase in CO2 conversion and a 4.7% increase in CH4 conversion. The characterization of spent catalysts (XRD, TG/DTA, SEM) revealed minimal carbon formation in the catalysts prepared with ultrasonic irradiation, demonstrating the promoting effect of sonication on the stability of catalysts against carbon deposition.
甲烷干重整(DRM)是合成气生产的一种很有前途的途径,特别是在纳米结构催化剂上。本文报道了用常规共沉淀法和超声辐照法合成Ni-Co-Mg-Al-La混合氧化物的方法。采用XRD、TG/DTA、N2吸附-脱附、SEM-EDX等技术对不同组分进行了表征。XRD和DTA结果证实,超声波辐照促进了镧离子进入片层结构。此外,样品的比表面积在美国增加了25%。由于物理化学性质的增强,超声波制备的催化剂表现出更高的催化活性,CO2转化率提高了5.5%,CH4转化率提高了4.7%。对废催化剂的XRD、TG/DTA、SEM等表征表明,超声辐照制备的催化剂中碳的生成极少,证明了超声对催化剂抗积碳稳定性的促进作用。
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引用次数: 0
First-principles investigation of novel stable, strong, and highly attractive semiconducting nanoporous C3N and CN monolayers 新型稳定,强,高吸引力的半导体纳米多孔C3N和CN单层的第一性原理研究
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-01 Epub Date: 2026-01-24 DOI: 10.1016/j.rechem.2026.103088
Bohayra Mortazavi , František Karlický , Xiaoying Zhuang , Masoud Shahrokhi
In recent breakthroughs in the field of nanoporous carbon-nitride two-dimensional (2D) nanomaterials, two novel covalent organic frameworks (COFs) with a C3N stoichiometry (J. Am. Chem. Soc. 2024, 146, 18151 & Angew. Chem. 2024, 136, e202415624) have been synthesized. Based on the realized C3N lattices, we also designed a new COF with CN stoichiometry and s-triazine core molecules. First-principles calculations based on the density functional theory and machine learning interatomic potentials were performed to investigate the dynamical and thermal stability, electronic band structure, optical, excitonic and mechanical properties of the free-standing C3N and CN monolayers. The results demonstrate remarkable thermal and dynamical stability of the C3N and CN nanosheets. Additionally, despite their highly porous structures, the C3N and CN monolayers are predicted to be able to withstand high tensile loads up to approximately 14 GPa. Electronic band structure calculations using the hybrid HSE06 functional indicate band gaps of around 3 eV in the considered C₃N and CN monolayers, which also lead to strong photon absorption spanning the ultraviolet to visible spectrum as well as interesting excitonic effects, highlighting their potential for optoelectronic applications. Additionally, their high work function suggests promising roles as hole injection layers in optoelectronic devices and as electron-blocking layers in energy-related applications. Presented first-principles results confirm the decent thermal/dynamical stability and mechanical robustness of semiconducting C₃N and CN nanosheets, positioning them as appealing candidates for designing flexible optoelectronic devices and high-efficiency energy storage/conversion systems.
在纳米多孔碳氮二维(2D)纳米材料领域的最新突破中,两种具有C3N化学计量的新型共价有机框架(COFs)。化学。Soc. 2024, 146, 18151 [a];化学。2024,136,e202415624)的合成。在实现C3N晶格的基础上,我们还设计了具有CN化学计量学和s-三嗪核心分子的新型COF。基于密度泛函理论和机器学习原子间势的第一性原理计算研究了独立C3N和CN单层的动力学和热稳定性、电子带结构、光学、激子和力学性能。结果表明,C3N和CN纳米片具有良好的热稳定性和动力学稳定性。此外,尽管具有高度多孔结构,C3N和CN单层预计能够承受高达约14 GPa的高拉伸载荷。使用混合HSE06函数的电子能带结构计算表明,在考虑的C₃N和CN单层中,带隙约为3ev,这也导致了从紫外到可见光谱的强光子吸收,以及有趣的激子效应,突出了它们在光电应用方面的潜力。此外,它们的高功函数表明它们在光电器件中的空穴注入层和在能源相关应用中的电子阻挡层有前景。所提出的第一性原理结果证实了半导体C₃N和CN纳米片良好的热/动态稳定性和机械鲁棒性,使它们成为设计柔性光电器件和高效储能/转换系统的有吸引力的候选者。
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引用次数: 0
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 : 2026-03-01 Epub 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
Copper oxide nanoparticles with Sulfur-doped graphitic carbon nitride nanocomposite and its catalytic dye degradation 含硫石墨氮化碳纳米复合材料及其催化染料降解研究
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-01 Epub Date: 2026-01-09 DOI: 10.1016/j.rechem.2026.103054
Magegn Mandado, Kassim Kedir, Dereje Dadi, Shimeles Addisu Kitte
In this work, a composite of copper oxide and graphitic carbon nitride (CuO/S-g-C3N4 NCs) were synthesized and their capacity to photocatalytically degrade methylene blue (MB) under visible light was assessed. CuO/S-g-C3N4 NCs were synthesized by combining thermally polymerized S-g-C3N4 with chemically precipitated CuO nanoparticles (CuO NPs) and characterized by UV–Vis, XRD, FT-IR, and SEM. Compared to pure CuO (2.72 eV) and S-g-C3N4 (2.56 eV), the UV–Vis measurements verified a smaller band gap of 2.45 eV for CuO/S-g-C3N4 NCs, suggesting better absorption of visible light. Under optimal experimental conditions (pH 10, 0.1 g/L catalyst dose, 10 mg/L dye concentration), photocatalytic tests demonstrated that the CuO/S-g-C3N4 NCs exceeded the individual photocatalysts, achieving 95.1% degradation in 80 min. The greater photocatalytic performance is ascribed to effective electron–hole separation and less recombination due to the heterojunction interface. Reusability experiments confirmed the structural integrity of catalyst by showing consistent performance across several cycles. Generally, CuO/S-g-C3N4 NCs exhibit great promise as effective photocatalysts for the treatment of wastewater under visible light.
本文合成了一种由氧化铜和石墨氮化碳组成的复合材料(CuO/S-g-C3N4 NCs),并对其在可见光下光催化降解亚甲基蓝(MB)的能力进行了研究。采用化学沉淀CuO纳米颗粒(CuO NPs)与S-g-C3N4热聚合合成CuO/S-g-C3N4纳米颗粒,并用UV-Vis、XRD、FT-IR和SEM对其进行了表征。与纯CuO (2.72 eV)和S-g-C3N4 (2.56 eV)相比,紫外-可见测量证实CuO/S-g-C3N4的禁带宽度较小,为2.45 eV,表明CuO/S-g-C3N4对可见光的吸收更好。在最佳实验条件下(pH为10,催化剂剂量为0.1 g/L,染料浓度为10 mg/L),光催化测试表明,CuO/S-g-C3N4 NCs在80 min内达到95.1%的降解效果,超过了单个光催化剂。较好的光催化性能归因于有效的电子-空穴分离和较少的异质结界面复合。重复使用实验证实了催化剂的结构完整性,在多个循环中表现出一致的性能。一般来说,CuO/S-g-C3N4 NCs作为可见光下处理废水的有效光催化剂具有很大的前景。
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引用次数: 0
Design, synthesis, molecular docking, and crystal structure of benzohydrazide derivative as anti-cancer agents 苯并肼衍生物抗癌药物的设计、合成、分子对接及晶体结构
IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2026-03-01 Epub Date: 2026-01-14 DOI: 10.1016/j.rechem.2026.103066
H.A. Arjun , N. Manikandan , Ravi Kumar Rajan , K. Lakshmithendral , R. Elancheran , M. Ramanathan , Atanu Bhattacharjee , N.K. Lokanath , S. Kabilan
Prostate cancer (PCa) is a predominant malignancy in males, primarily influenced by androgen receptor (AR) activation, and presents limited treatment options in advanced stages. This research presents the design, synthesis, and thorough assessment of new benzohydrazide derivatives as effective androgen receptor antagonists, aiming to fulfill the demand for efficient, low-toxicity agents in prostate cancer treatment. Compounds (6 a-h) were designed using structure-based molecular docking against AR (PDB ID: 3V49), which indicated significant van der Waals interactions with hydrophobic residues (TRP741, LEU873) and hydrogen bonds with LEU704/HIE876 that maintain the inactive conformation and inhibit helix-12 closure. These compounds were synthesized via Schiff base condensation, characterized using spectral methods and single-crystal XRD (6d, 6 g, 6 h), and evaluated for ADME compliance, molecular dynamics stability, in vitro cytotoxicity (PC-3, LNCaP), apoptosis induction, and DNMT1 inhibition. Compounds 6d (LNCaP IC50: 7.17 ± 1.87 μM; PC-3 IC50: 32.09 ± 0.86 μM) and 6 g (LNCaP IC50: 10.45 ± 0.7 μM; PC-3 IC50: 44.65 ± 0.32 μM) demonstrated greater potency than bicalutamide, exhibiting dose-dependent effects, inducing apoptosis in LNCaP cells (AO/EtBr staining), showing non-toxicity to 3 T3 cells, and moderate inhibition of DNMT1 by 6d (23.9% at 100 μM). The presence of methoxy/hydroxy para-substituents enhanced activity by improving binding affinity, as indicated by Glide scores of −11.776 kcal/mol. The findings indicate that benzohydrazide derivatives featuring electron-donating substitutions are promising candidates for androgen receptor-specific therapy in prostate cancer.
前列腺癌(PCa)是男性的主要恶性肿瘤,主要受雄激素受体(AR)激活的影响,并且在晚期治疗选择有限。本研究介绍了新型苯并肼衍生物作为雄激素受体拮抗剂的设计、合成和全面评估,旨在满足高效、低毒的前列腺癌治疗药物的需求。利用基于结构的分子对接AR (PDB ID: 3V49)设计了化合物(6 a-h),结果表明与疏水残基(TRP741, LEU873)和与LEU704/HIE876的氢键存在显著的范德华作用,维持了非活性构象并抑制了螺旋-12闭合。这些化合物通过希夫碱缩合合成,采用光谱方法和单晶XRD (6d, 6g, 6h)对其进行表征,并对其ADME顺应性、分子动力学稳定性、体外细胞毒性(PC-3, LNCaP)、诱导凋亡和DNMT1抑制作用进行了评价。化合物6d (LNCaP IC50: 7.17±1.87 μM; PC-3 IC50: 32.09±0.86 μM)和6 g (LNCaP IC50: 10.45±0.7 μM; PC-3 IC50: 44.65±0.32 μM)的效价高于比卡鲁胺,表现出剂量依赖效应,可诱导LNCaP细胞凋亡(AO/EtBr染色),对3 T3细胞无毒,对DNMT1的抑制作用中等(100 μM时为23.9%)。甲氧基/羟基对取代基的存在通过提高结合亲和力来增强活性,Glide评分为- 11.776 kcal/mol。研究结果表明,具有供电子取代的苯并肼衍生物是雄激素受体特异性治疗前列腺癌的有希望的候选者。
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引用次数: 0
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Results in Chemistry
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