Results in Chemistry最新文献_第6页

A hybrid machine learning and molecular dynamic simulation approaches for identifying FtsZ inhibitors in Staphylococcus aureus 一种用于鉴定金黄色葡萄球菌FtsZ抑制剂的混合机器学习和分子动力学模拟方法

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2026-01-08 DOI: 10.1016/j.rechem.2026.103038

Thamir M. Eid , Sahar Abdulrahman Alkhodair , Maha M. Al-Bazi , Lina Baz , Rabeea Mustafa Ali Daoub , Aljazi Abdullah AlRashidi , Mohamed Eltaib Elmobark , Hisham N. Altayb

The development of antibiotics with novel mechanisms of action is required due to the significant hazard to public health posed by the global increase in multidrug-resistant (MDR) Staphylococcus aureus infections. FtsZ, a tubulin-like GTPase that is essential for bacterial cytokinesis and is absent in human cells, is a highly selective antibacterial target. A comprehensive in silico methodology was implemented in this study to identify natural product-based inhibitors that target the FtsZ protein in S. aureus. Lipinski's Rule of Five was employed to curate and refine a library of natural compounds in order to identify drug-like candidates. These were subjected to molecular docking, which yielded 1070 compounds with strong binding affinities (<−6 kcal/mol). Additional screening was conducted using PSICHIC, a machine learning-based predictor of protein-ligand interaction. According to ADMET analysis, these compounds exhibit favourable pharmacokinetic profiles, including low toxicity and excellent oral bioavailability. In order to evaluate molecular stability, polarity, and reactivity, density functional theory (DFT) calculations were implemented, resulting in the identification of Hit 1, Hit 2, and Hit 3 as the preferred candidates. The structural stability and robust interaction of Hit 1 within the FtsZ binding site were confirmed by molecular dynamics (MD) simulations that lasted for 300 ns. The RMSD, hydrogen bonding, and solvent-accessible surface area (SASA) profiles were consistent. Hit 1's strong binding potential was confirmed by MM/GBSA binding free energy calculations, which revealed a ΔG of −38.82 kcal/mol, which is comparable to the known inhibitor ZI6 (−43.98 kcal/mol). Compound Hit 1 has shown to be an effective and stable inhibitor of FtsZ, serving as a promising candidate for the development of novel antibacterial medicines targeting MDR S. aureus. These findings require further in-vitro and in-vivo investigations to empirically validate the compound's medicinal potential and efficacy.

由于全球耐多药金黄色葡萄球菌感染的增加对公众健康造成了重大危害，因此需要开发具有新型作用机制的抗生素。FtsZ是一种微管蛋白样GTPase，对细菌细胞分裂至关重要，在人类细胞中不存在，是一种高度选择性的抗菌靶点。本研究采用了一种综合的计算机方法来鉴定金黄色葡萄球菌中以FtsZ蛋白为靶点的天然产物抑制剂。利平斯基的“五法则”被用来整理和完善一个天然化合物库，以确定类似药物的候选药物。这些化合物进行了分子对接，得到了1070个具有强结合亲和力（<−6 kcal/mol）的化合物。使用psicic进行额外筛选，psicic是一种基于机器学习的蛋白质-配体相互作用预测器。根据ADMET分析，这些化合物表现出良好的药代动力学特征，包括低毒性和良好的口服生物利用度。为了评估分子的稳定性、极性和反应性，采用了密度泛函理论（DFT）计算，最终确定了Hit 1、Hit 2和Hit 3作为首选候选物质。通过持续300 ns的分子动力学（MD）模拟，证实了Hit 1在FtsZ结合位点的结构稳定性和强大的相互作用。RMSD、氢键和溶剂可及表面积（SASA）曲线是一致的。通过MM/GBSA结合自由能计算证实了Hit 1的强结合势，其结合自由能ΔG为−38.82 kcal/mol，与已知抑制剂ZI6（−43.98 kcal/mol）相当。化合物Hit 1已被证明是一种有效且稳定的FtsZ抑制剂，是开发针对耐多药金黄色葡萄球菌的新型抗菌药物的有希望的候选药物。这些发现需要进一步的体外和体内研究，以经验验证该化合物的药用潜力和功效。

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引用次数: 0

Molecularly imprinted film based on chitosan-GQDs using citric acid as a crosslinker for creatinine adsorption and detection by FTIR-ATR 以柠檬酸为交联剂的壳聚糖- gqds分子印迹膜对肌酐的吸附和FTIR-ATR检测

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2026-01-08 DOI: 10.1016/j.rechem.2026.103045

Nutthaya Butwong , Thitima Thatujirangkul , Pimpanitpa Kunthadong , Siriboon Mukdasai , John H.T. Luong

A molecularly imprinted polymer (MIP) film based on 3.5% (w/v) chitosan and graphene quantum dots (GQDs), crosslinked with citric acid (0.25% w/v), was developed for the selective adsorption and detection of creatinine. Citric acid functioned both as a green crosslinker and as the GQD precursor, enabling an environmentally friendly fabrication route. The structural and morphological features of the MIP film were confirmed using AFM, SEM, FTIR-ATR, and UV–vis spectroscopy, while complete template removal was achieved through DI-water washing assisted by ultrasonication. Kinetic studies revealed rapid adsorption behavior, reaching equilibrium within 40–60 min, with a maximum adsorption capacity (Qₑ) of 12.5 mg g⁻¹. The MIP exhibited optimal binding at physiological conditions (pH 7, 37 °C), governed by synergistic electrostatic interactions, hydrogen bonding, and π–π interactions. Quantification based on the FTIR-ATR, ΔAbsorbance at 1375 cm⁻¹ demonstrated high analytical sensitivity, achieving a limit of detection of 4.2 nM and a broad linear range from 0.1 nM to 10 μM (R² = 0.9873). The sensor showed strong selectivity against common interferents (urea, glucose, NHS), maintaining accurate responses even at 10-fold excess concentrations. Application to synthetic urine yielded a recovery of 90.3% using the standard addition method.

制备了一种基于3.5% （w/v）壳聚糖和石墨烯量子点（GQDs），柠檬酸（0.25% w/v）交联的分子印迹聚合物（MIP）膜，用于选择性吸附和检测肌酐。柠檬酸作为绿色交联剂和GQD前体，实现了环保的制造路线。采用AFM、SEM、FTIR-ATR、UV-vis等方法对MIP膜的结构和形态特征进行了验证，并通过超声辅助下的DI-water洗涤实现了模板的完全去除。动力学研究表明，吸附行为快速，在40-60分钟内达到平衡，最大吸附量（Qₑ）为12.5 mg g−1。MIP在生理条件下（pH为7,37°C）表现出最佳的结合，受协同静电相互作用、氢键和π -π相互作用的控制。基于FTIR-ATR的定量分析，ΔAbsorbance在1375 cm−1下具有较高的分析灵敏度，检测限为4.2 nM，线性范围为0.1 nM ~ 10 μM （R2 = 0.9873）。该传感器对常见干扰物（尿素、葡萄糖、NHS）表现出很强的选择性，即使在10倍过量浓度下也能保持准确的反应。采用标准加样法对合成尿液进行加样，回收率为90.3%。

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引用次数: 0

Systematic review of recent metrics (2020–2025) for greenness, applicability, and analytical performance with guidelines for practical use 对最近的绿色、适用性和分析性能指标（2020-2025）进行系统审查，并提供实际使用指南

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2026-01-08 DOI: 10.1016/j.rechem.2026.103048

Samar H. Elagamy , Adrián Fuente-Ballesteros , Hemanth Kumar Chanduluru , Reem H. Obaydo

In recent years, the demand for eco-friendly analytical methods with practical applicability and high analytical performance has driven the development of numerous evaluation metrics. This trend aligns with the principles of White Analytical Chemistry (WAC), which expands the scope of analytical science by integrating not only environmental friendliness and safety (green) but also analytical efficiency (red) and practical, economic aspects (blue). Over the last five years, several emerging tools have been introduced, offering more structured and systematic approaches for assessing analytical methods. This review classifies these tools into four main categories: (a) green tools, (b) blue tools, (c) red tools, and (d) multidimensional tools. The first parameter, such as reagent toxicity, solvent consumption, and waste generation, was identified as a key greenness indicator, representing the environmental component of broader analytical sustainability. The second addresses applicability, evaluating cost-effectiveness, time efficiency, and other practical aspects; the third concentrates on analytical performance, covering parameters essential for method validation. The fourth category integrates these aspects into comprehensive frameworks, enabling a balanced assessment across sustainability, applicability, and performance. This review critically compares these tools, outlining their merits and limitations. It also presents practical strategies to improve the greenness of conventional analytical methods. It proposes a novel set of standardized guidelines to ensure the transparent and non-manipulative application of sustainability metrics, addressing a critical gap in current practice. Additionally, our work discusses future directions toward comprehensive, objective, and universally adoptable assessment systems that can guide the next generation of sustainable analytical practices.

近年来，对环保、实用、分析性能高的分析方法的需求推动了众多评价指标的发展。这一趋势与白色分析化学（WAC）的原则相一致，该原则扩大了分析科学的范围，不仅整合了环境友好性和安全性（绿色），还整合了分析效率（红色）和实用、经济方面（蓝色）。在过去的五年中，已经引入了一些新兴的工具，为评估分析方法提供了更加结构化和系统化的方法。本综述将这些工具分为四个主要类别：(a)绿色工具，(b)蓝色工具，(c)红色工具，以及(d)多维工具。第一个参数，如试剂毒性、溶剂消耗和废物产生，被确定为一个关键的绿色指标，代表了更广泛的分析可持续性的环境成分。第二部分涉及适用性、评估成本效益、时间效率和其他实际方面；第三部分集中于分析性能，涵盖方法验证所需的参数。第四个类别将这些方面整合到综合框架中，从而能够在可持续性、适用性和性能方面进行平衡评估。本文对这些工具进行了批判性的比较，概述了它们的优点和局限性。提出了提高传统分析方法绿色化的实用策略。它提出了一套新的标准化准则，以确保可持续发展指标的透明和非操纵应用，解决当前实践中的一个关键差距。此外，我们的工作讨论了全面、客观和普遍采用的评估系统的未来方向，这些评估系统可以指导下一代可持续的分析实践。

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引用次数: 0

Synthesis of novel tryptanthrin hydrazide hydrazones for photophysical and biological applications 新型色氨酸酰腙的合成及其光物理和生物应用

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2026-01-08 DOI: 10.1016/j.rechem.2026.103046

Devika Krishnan , Haitham K.R. Al-Sharifi , Jogunomi Basirat Temilola , E.G. Jayasree , Juned Ali , Pradip Malik , Arunava Dasgupta , Sidharth Chopra , Ani Deepthi

The synthesis and characterization of novel tryptanthrin hydrazide hydrazones along with their photophysical and biological applications are described. Comprehensive photophysical studies revealed that the chloro derivative of tryptanthrin hydrazide hydrazone (3b) functions as a selective and sensitive fluorescent chemosensor for picric acid (PA) detection with a lowest detection limit of 0.012 μM, maintaining great resistance to interference from other nitro aromatic compounds (NACs). The mechanism of quenching involves (i) inner filter effect (IFE) and (ii) intermolecular hydrogen bond interactions; both mechanisms are supported by density functional theory (DFT) calculations computed at B3LYP/6–311 + G(d,p) level of theory. Analysis of real samples and on-site test strip detection of PA underscore the capability of 3b as a reliable sensor for PA, with promising applications in environmental monitoring and security-related detection. In a separate study, anti-tubercular (anti-TB) activity of the compounds were also evaluated and it was found that 3d-h exhibited very low MIC of 0.125–16 μg mL⁻¹ (against Mtb H37Rv (ATCC 27294)), out of which 3d & 3e showed highest selectivity index (SI) of >200 and 160 respectively.

介绍了新型色氨酸酰腙的合成、表征及其光物理和生物应用。综合光物理研究表明，色氨酸酰腙（3b）的氯代衍生物作为一种选择性灵敏的苦味酸（PA）荧光化学传感器，最低检出限为0.012 μM，对其他硝基芳香族化合物（NACs）的干扰具有良好的抵抗能力。猝灭机理包括(1)内部过滤效应（IFE）和(2)分子间氢键相互作用；在B3LYP/ 6-311 + G（d,p）理论水平上计算的密度泛函理论（DFT）支持这两种机制。实际样品分析和现场测试条检测表明，3b是一种可靠的PA传感器，在环境监测和安全相关检测中具有广阔的应用前景。在另一项研究中，化合物的抗结核活性也被评估，发现3d-h具有非常低的MIC（对Mtb H37Rv (ATCC 27294)）为0.125-16 μ mL−1，其中3d &； 3e具有最高的选择性指数（SI），分别为>；200和160。

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引用次数: 0

Analysis of the chemical composition of the needles of Cedrus deodara (Roxb.) G. Don and its influence on endogenous metabolites by mass spectrometry imaging 雪松针叶化学成分分析G. Don及其对内源性代谢物的影响

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2026-01-07 DOI: 10.1016/j.rechem.2026.103030

Guanjie Wu , Yawen Du , Long Zhao , Quhuan Ma , Xiaofeng Shi , Xinyue Chen

This study developed a method based on mass spectrometry imaging (MSI) technology, initially addressing the chemical spatial heterogeneity of the needles of Cedrus deodara (Roxb.) G. Don (NCD). Meanwhile, based on the theory of meridians, the spatial metabolomics of NCD in cardiac tissue was studied. We first established phytochemical profiles of NCD and achieved in situ visualization of metabolite distribution. Comparative analysis across geographic origins and Pinaceae species revealed environmental modulation of secondary metabolism. Importantly, traditional meridian theory reported that NCD had the property of meridian tropism in the heart where it played a role in cardio protection. Spatial metabolomics analysis revealed that several mechanisms play an important role in cardioprotection, including the reactivation of TCA cycle energetics, the enhancement of glutathione-mediated antioxidant defenses, and the localized regulation of spermine metabolism. We conducted a reasoned regions of interest (ROI) analysis based on the physiological structure of the heart, and in combination with its own important physiological activities, providing a comprehensive study on spatial metabolomics. This “component identification-spatial imaging-meridian tropism analysis” framework systematically studied the characteristics of NCD from both in vivo and in vitro, providing a new idea for the research of natural products.

本研究开发了一种基于质谱成像（MSI）技术的方法，初步解决了雪松（Cedrus deodara）针叶的化学空间异质性。唐（非传染性疾病）。同时，基于经络理论，对NCD在心脏组织中的空间代谢组学进行了研究。我们首先建立了NCD的植物化学谱，并实现了代谢物分布的原位可视化。不同地理来源和松科物种间的比较分析揭示了次生代谢的环境调节。重要的是，传统的经络理论报道了NCD在心脏中具有经向性，并在心脏保护中发挥作用。空间代谢组学分析显示，TCA循环能量的重新激活、谷胱甘肽介导的抗氧化防御的增强以及精胺代谢的局部调节等机制在心脏保护中起重要作用。我们基于心脏的生理结构，结合心脏自身重要的生理活动，进行了理性兴趣区（ROI）分析，提供了一个全面的空间代谢组学研究。该“成分鉴定-空间成像-经向性分析”框架系统地从体内和体外研究了非传染性疾病的特征，为天然产物的研究提供了新的思路。

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引用次数: 0

New photocatalyzed C-3 alkylation of unprotected indoles with Michael acceptors: Push-pull TPA derivative as emerging photosensitizer 无保护吲哚与Michael受体的新型光催化C-3烷基化：推拉TPA衍生物作为新兴的光敏剂

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2026-01-06 DOI: 10.1016/j.rechem.2025.103025

Priscila J. Ramírez-Gracia , Erik Ortiz-Blanco , G. Jazmín Hernández-Granados , Alexandra Sosa-Martínez , Violeta Álvarez-Venicio , María del Pilar Carreón-Castro , Ricardo Tovar-Miranda , Jacinto Sandoval-Lira , Gabriela A. Sosa-Ortiz , Tomás Guerrero

Finding relatively simple, robust, and affordable photosensitizers is highly valuable for the development of photocatalytic methods. Herein, we report a UV-light-promoted Friedel–Crafts type alkylation of 1H-indole with α,β-unsaturated ketones, utilizing 4-nitro-N,N-diphenylaniline as a photosensitizer and silver(I) triflate as a co-catalyst. The reaction proceeds at room temperature in an open flask. Remarkably, it does not require N-protection of the indole, affording 3-substituted indoles in modest to good yields across a range of chalcones. Control experiments indicate that UV light, Ag(I), and the photosensitizer are all necessary; TEMPO inhibits the reaction, supporting the proposal of a radical mechanism of the reaction. TD-DFT calculations were performed to rationalize the performance of the nitro-substituted triphenylamine (TPA) in terms of frontier orbitals and photophysical properties. To the best of our knowledge, this is the first report of the use of a nitro-TPA derivative as a photosensitizer for CC bond formation in the Friedel–Crafts type alkylation of indole. The simplicity and accessibility of this system make TPA derivatives a suitable addition to the photocatalysis toolbox.

寻找相对简单、稳定、经济的光敏剂对于光催化方法的发展具有重要的价值。本文报道了以4-硝基-n， n -二苯基苯胺为光敏剂，三氟酸银为助催化剂，紫外光促进1h -吲哚与α，β-不饱和酮的Friedel-Crafts型烷基化反应。反应在室温下在开瓶中进行。值得注意的是，它不需要对吲哚进行n保护，从而在一系列查尔酮中提供适度到良好的3-取代吲哚产量。对照实验表明，紫外光、Ag(I)和光敏剂都是必需的；TEMPO抑制了该反应，支持了该反应的自由基机制的提议。通过TD-DFT计算，对硝基取代三苯胺（TPA）的前沿轨道和光物理性质进行了分析。据我们所知，这是第一个使用硝基tpa衍生物作为吲哚Friedel-Crafts型烷基化中CC键形成的光敏剂的报告。该系统的简单性和可访问性使TPA衍生物成为光催化工具箱的合适补充。

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引用次数: 0

Environmentally sustainable synthesis of reduced graphene oxide using Piper chaba stem extract and its adsorbent efficacy towards wastewater treatment 辣椒叶提取物环境可持续合成还原性氧化石墨烯及其对废水处理的吸附效果

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2026-01-06 DOI: 10.1016/j.rechem.2026.103034

Md. Rakibul Hasan Rakib , Md. Mahiuddin , Md. Ahsan Habib , Sumon Chakrabarty , Rumpa Kundu , Kaykobad Md. Rezaul Karim , Ismail Rahman , Prianka Saha

This study presents an environmentally sustainable method for the production of reduced graphene oxide (rGO) utilizing Piper chaba stem extract as a green reducing agent, and systematically evaluates its adsorption capabilities for removing methylene blue (MB) as a model dye. The effective reduction of graphene oxide (GO) to rGO was confirmed by a UV–vis redshift from 226 nm to 265 nm, demonstrating the recovery of the sp² carbon framework. This was further supported by the narrowing of the band gap of rGO (3.42 eV) compared to that of GO (4.27 eV). Additional analyses—including FTIR, Raman spectroscopy, TGA, and XRD—verified the elimination of oxygen functionalities and the reduction in interlayer spacing. Electron microscopy illustrated the creation of few-layer, exfoliated rGO sheets. The rGO displayed high methylene blue adsorption efficiency (95–80 %) and capacity (150–135 mg/g within 80 min). Kinetic and isotherm analyses aligned with the pseudo-second-order and Langmuir models, respectively, yielding a maximum adsorption capacity of 235.29 mg/g. These results highlight the potential of green-synthesized rGO for applications in environmental science.

本研究提出了一种环境可持续的方法，利用Piper chaba茎提取物作为绿色还原剂生产还原性氧化石墨烯（rGO），并系统地评估了其对亚甲基蓝（MB）的吸附能力。氧化石墨烯（GO）有效还原为还原氧化石墨烯（rGO），通过紫外-可见红移从226 nm到265 nm证实，表明sp2碳框架的恢复。与氧化石墨烯（4.27 eV）相比，氧化石墨烯（3.42 eV）的带隙更窄，进一步支持了这一点。其他分析（包括FTIR、拉曼光谱、TGA和xrd）证实了氧官能团的消除和层间间距的减小。电子显微镜显示了几层脱落的氧化石墨烯薄片的形成。还原氧化石墨烯具有较高的亚甲基蓝吸附效率（95 ~ 80%）和吸附容量（80 min内150 ~ 135 mg/g）。动力学和等温线分析分别符合拟二阶和Langmuir模型，最大吸附量为235.29 mg/g。这些结果突出了绿色合成氧化石墨烯在环境科学中的应用潜力。

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引用次数: 0

Virtual drug repurposing of Z-Guggulsterone for SARS-CoV-2 using machine learning and molecular simulations 使用机器学习和分子模拟的z -谷谷酮对SARS-CoV-2的虚拟药物再利用

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2026-01-06 DOI: 10.1016/j.rechem.2026.103031

Jaykumar Koradiya , Ashok Kumar Bishoyi

COVID-19, a disease caused by SARS-CoV-2, is classified as a pandemic that claims millions of lives worldwide. Progress has been made in advancing therapies and vaccines against this virus. However, it is imperative to identify novel therapeutics due to the nature of the virus and the limitations of drugs and vaccines that have been developed. There has been an increasing interest in investigating natural products as a potential treatment for COVID-19. Guggulsterone, a bioactive molecule of the Commiphora wightii, is widely reported for its medicinal applications. In this study, the docking and molecular dynamics (MD) simulations of Guggulsterone with SARS-CoV-2 proteins (spike glycoprotein, papain-like protease, receptor binding domain, main protease, and RTC (Replication and Transcription Complex) were carried out to evaluate the antiviral potential of Guggulsterone against SARS-CoV-2. This study revealed a strong affinity of Z-Guggulsterone with all the selected SARS-CoV-2 target proteins with binding energy ranging from −8.4 to −5.7 kcal/mol. Z-Guggulsterone was identified to form the most stable complex with papain-like protease; it exhibited strong hydrogen bonding with key catalytic residues of papain-like protease. The predicted pIC50 value of 4.81, using a developed neural network model, indicates a moderate potential for bioactivity. Z-Guggulsterone also has significant interactions and moderate stability with the main protease, spike glycoprotein, and RTC proteins, while the receptor binding domain complex showed large structural deviations. The affinity and stability of papain-like protease with Z-Guggulsterone, as well as the predicted pIC50 value, indicate a promising antiviral potential. The findings reported in this instigations are solely in silico and these computational results necessitate future experimental validation before therapeutic relevance can be established.

COVID-19是由SARS-CoV-2引起的疾病，被归类为全球夺去数百万人生命的大流行。在推进针对这种病毒的治疗和疫苗方面取得了进展。然而，由于病毒的性质和已开发的药物和疫苗的局限性，必须确定新的治疗方法。人们越来越有兴趣研究天然产品作为COVID-19的潜在治疗方法。古古酮是一种生物活性分子，因其药用价值而被广泛报道。本研究通过固谷酮与SARS-CoV-2蛋白（穗状糖蛋白、木瓜蛋白酶样蛋白酶、受体结合域、主蛋白酶和RTC）的对接和分子动力学（MD）模拟，评价固谷酮对SARS-CoV-2的抗病毒潜力。该研究表明，Z-Guggulsterone与所有选定的SARS-CoV-2靶蛋白具有较强的亲和力，结合能范围为−8.4至−5.7 kcal/mol。z -谷固酮与木瓜蛋白酶形成最稳定的复合物；它与木瓜蛋白酶的关键催化残基表现出很强的氢键。利用神经网络模型预测的pIC50值为4.81，表明其具有中等的生物活性。Z-Guggulsterone与主要蛋白酶、刺突糖蛋白和RTC蛋白也有显著的相互作用和适度的稳定性，而受体结合结构域复合物表现出较大的结构偏差。木瓜蛋白酶样蛋白酶与Z-Guggulsterone的亲和力和稳定性，以及预测的pIC50值，表明其具有良好的抗病毒潜力。在这项研究中报告的发现仅仅是在计算机上，这些计算结果需要在建立治疗相关性之前进行未来的实验验证。

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引用次数: 0

Coordinate-modified phthalocyanine framework materials promote photocatalytic/electrocatalytic CO₂ reduction 配位修饰酞菁框架材料促进光催化/电催化CO₂还原

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2026-01-06 DOI: 10.1016/j.rechem.2026.103029

Rong-Rong Liu, Hong Dong, Lu-Hua Shao, Yonghui Huang, Jin-Zhi Wei, Xin Jin

The massive consumption of fossil fuels has led to a surge in carbon dioxide (CO₂) emissions, triggering global challenges such as energy crises and the greenhouse effect. The resource utilization of CO₂ is now an urgent priority. The CO₂ reduction reaction (CO₂RR) offers an efficient pathway for the directed conversion of CO₂ into high-value-added chemicals. Phthalocyanine compounds, with their unique large π-conjugated structures, excellent stability, and flexible functionalization properties, have emerged as highly promising catalytic materials in this field. However, conventional phthalocyanine catalysts face bottlenecks, including low electron transfer efficiency, slow proton transfer kinetics, and high CO₂ activation energy barriers, which limit performance enhancement. This paper systematically reviews design and synthesis strategies for phthalocyanine-based framework materials, focusing on the mechanisms of modification approaches, including central metal substitution, optimization of the coordination environment, regulation of the framework structure, and the use of support composites. It also provides a comprehensive summary of the product distribution patterns of CO₂RR. The aim is to overcome core limitations such as conductivity and active site utilization through precise structural modifications, while also outlining future development directions and optimization pathways for phthalocyanine-based CO₂RR catalysts.

化石燃料的大量消耗导致二氧化碳（CO 2）排放量激增，引发了能源危机和温室效应等全球性挑战。二氧化碳的资源利用是当务之急。CO₂还原反应（CO₂RR）为CO₂定向转化为高附加值化学品提供了有效途径。酞菁类化合物以其独特的大π共轭结构、优异的稳定性和灵活的功能化性能，成为该领域极具发展前景的催化材料。然而，传统的酞菁催化剂面临着电子转移效率低、质子转移动力学慢、CO 2活化能势垒高等瓶颈，限制了其性能的提高。本文系统地综述了酞菁基框架材料的设计和合成策略，重点介绍了改性方法的机理，包括中心金属取代、配位环境的优化、框架结构的调节和支撑复合材料的使用。它还提供了CO₂RR产品分布模式的综合总结。目的是通过精确的结构修饰来克服诸如电导率和活性位点利用等核心限制，同时概述酞菁基CO₂RR催化剂的未来发展方向和优化途径。

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引用次数: 0

Systematic review of sulfate roasting for Lithium extraction from Lepidolite: From fundamental mechanisms to industrial application 锂云石硫酸盐焙烧提锂研究综述：从基本机理到工业应用

IF 4.2 Q2 CHEMISTRY, MULTIDISCIPLINARY

Results in Chemistry

Pub Date : 2026-01-06 DOI: 10.1016/j.rechem.2026.103035

Qingxin Deng , Jin-Ru Feng

This review comprehensively examines the extraction of lithium from lepidolite via the sulfate roasting method. As demand for lithium, particularly for lithium-ion batteries, continues to grow, the exploitation of lithium-bearing minerals like lepidolite has become increasingly important. The sulfate roasting process, involving mixing, roasting, water leaching, purification, and precipitation, is highlighted as a promising industrial method due to its high lithium recovery efficiency and relatively low environmental impact compared to alternatives like acid digestion or chlorination roasting. Notably, the process allows for the effective management of toxic by-products such as fluorine (via fixation) and thallium (via targeted removal), which is crucial for sustainable operation. The review details the critical factors affecting lithium yield, such as the particle size of lepidolite, the type and ratio of sulfates (e.g., Na₂SO₄, K₂SO₄, CaSO₄, FeSO₄), roasting temperature and duration, and leaching conditions, and discusses the underlying mechanisms, primarily ion exchange and mineral decomposition. Furthermore, it addresses the potential for co-extraction of valuable by-products like rubidium and cesium and identifies future research directions, including reducing energy consumption and optimizing additives for improved efficiency and sustainability.

综述了硫酸盐焙烧法从锂云母中提取锂的研究进展。随着对锂的需求，特别是对锂离子电池的需求持续增长，像锂云母这样的含锂矿物的开采变得越来越重要。硫酸盐焙烧工艺包括混合、焙烧、水浸、净化和沉淀，与酸消化或氯化焙烧等替代工艺相比，它具有高锂回收率和相对较低的环境影响，是一种有前景的工业方法。值得注意的是，该工艺可以有效管理有毒副产品，如氟（通过固定）和铊（通过有针对性的去除），这对可持续运作至关重要。本文详细介绍了影响锂收率的关键因素，如锂云石粒度、硫酸钠、硫酸钾、硫酸钾、硫酸钾、硫酸钾等硫酸盐的种类和配比、焙烧温度和焙烧时间、浸出条件等，并讨论了影响锂收率的主要机理，主要是离子交换和矿物分解。此外，它还探讨了共萃取铷和铯等有价值副产品的潜力，并确定了未来的研究方向，包括降低能耗和优化添加剂，以提高效率和可持续性。

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