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Structure-Based Drug Design of RdRp Inhibitors against SARS-CoV-2 基于结构的抗SARS-CoV-2 RdRp抑制剂药物设计
IF 8.6 2区 化学 Q1 Chemistry Pub Date : 2023-06-15 DOI: 10.1007/s41061-023-00432-x
Kiran Shehzadi, Afsheen Saba, Mingjia Yu, Jianhua Liang

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a worldwide pandemic since 2019, spreading rapidly and posing a significant threat to human health and life. With over 6 billion confirmed cases of the virus, the need for effective therapeutic drugs has become more urgent than ever before. RNA-dependent RNA polymerase (RdRp) is crucial in viral replication and transcription, catalysing viral RNA synthesis and serving as a promising therapeutic target for developing antiviral drugs. In this article, we explore the inhibition of RdRp as a potential treatment for viral diseases, analysing the structural information of RdRp in virus proliferation and summarizing the reported inhibitors’ pharmacophore features and structure–activity relationship profiles. We hope that the information provided by this review will aid in structure-based drug design and aid in the global fight against SARS-CoV-2 infection.

Graphical Abstract

2019年以来,严重急性呼吸综合征冠状病毒2型(SARS-CoV-2)在全球范围内大流行,传播迅速,对人类健康和生命构成重大威胁。由于该病毒确诊病例超过60亿,对有效治疗药物的需求比以往任何时候都更加迫切。RNA依赖性RNA聚合酶(RdRp)在病毒复制和转录中起着至关重要的作用,催化病毒RNA合成,是开发抗病毒药物的一个有希望的治疗靶点。在本文中,我们探讨了抑制RdRp作为一种潜在的病毒性疾病的治疗方法,分析了RdRp在病毒增殖中的结构信息,总结了已报道的抑制剂的药效团特征和构效关系。我们希望本综述提供的信息将有助于基于结构的药物设计,并有助于全球抗击SARS-CoV-2感染。图形抽象
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引用次数: 2
Synthetic Approaches, Biological Activities, and Structure–Activity Relationship of Pyrazolines and Related Derivatives 吡唑啉类及其衍生物的合成方法、生物活性及构效关系
IF 8.6 2区 化学 Q1 Chemistry Pub Date : 2023-04-08 DOI: 10.1007/s41061-023-00422-z
Rajnish Kumar, Himanshu Singh, Avijit Mazumder,  Salahuddin, Ranjeet Kumar Yadav

It has been established that pyrazolines and their analogs are pharmacologically active scaffolds. The pyrazoline moiety is present in several marketed molecules with a wide range of uses, which has established its importance in pharmaceutical and agricultural sectors, as well as in industry. Due to its broad-spectrum utility, scientists are continuously captivated by pyrazolines and their derivatives to study their chemistry. Pyrazolines or their analogs can be prepared by several synthesis strategies, and the focus will always be on new greener and more economical ways for their synthesis. Among these methods, chalcones, hydrazines, diazo compounds, and hydrazones are most commonly applied under different reaction conditions for the synthesis of pyrazoline and its analogs. However, there is scope for other molecules such as Huisgen zwitterions, different metal catalysts, and nitrile imine to be used as starting reagents. The present article consists of recently reported synthetic protocols, pharmacological activities, and the structure–activity relationship of pyrazoline and its derivatives, which will be very useful to researchers.

Graphical Abstract

吡唑啉及其类似物是具有药理活性的支架。吡唑啉部分存在于几种市场上的分子中,具有广泛的用途,这在制药和农业部门以及工业中已经确立了它的重要性。由于它的广谱效用,科学家们不断地被吡唑啉及其衍生物所吸引,研究它们的化学性质。吡唑啉或其类似物可以通过几种合成策略来制备,并且重点将始终放在新的更环保和更经济的合成方法上。在这些方法中,查尔酮、肼、重氮化合物和腙是在不同的反应条件下最常用的合成吡唑啉及其类似物的方法。然而,其他分子如惠斯根两性离子、不同的金属催化剂和腈亚胺也可以作为起始试剂。本文综述了吡唑啉及其衍生物的合成方法、药理活性、构效关系等方面的最新报道,对研究吡唑啉及其衍生物有一定的参考价值。图形抽象
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引用次数: 0
Designs and Applications of Multi-stimuli Responsive FRET Processes in AIEgen-Functionalized and Bi-fluorophoric Supramolecular Materials 多刺激响应FRET过程在aigen功能化和双荧光超分子材料中的设计和应用
IF 8.6 2区 化学 Q1 Chemistry Pub Date : 2022-12-10 DOI: 10.1007/s41061-022-00412-7
Chia-Hua Wu, Pham Quoc Nhien, Tu Thi Kim Cuc, Bui Thi Buu Hue, Hong-Cheu Lin

Materials capable of displaying strong ratiometric fluorescence with Förster resonance energy transfer (FRET) processes have attracted much research interest because of various chemosensor and biomedical applications. This review highlights several popular strategies in designing FRET-OFF/ON mechanisms of ratiometric fluorescence systems. In particular, the developments of organic and polymeric FRET materials featuring aggregation-induced emission-based luminogens (AIEgens), supramolecular assemblies, photochromic molecular switches and surfactant-induced AIE/FRET mechanisms are presented. AIEgens have been frequently employed as FRET donor and/or acceptor fluorophores to obtain enhanced ratiometric fluorescences in solution and solid states. Since AIE effects and FRET processes rely on controllable distances between fluorophores, many interesting fluorescent properties can be designed by regulating aggregation states in polymers and supramolecular systems. Photo-switchable fluorophores, such as spiropyran and diarylethene, provide drastic changes in fluorescence spectra upon photo-induced isomerizations, leading to photo-switching mechanisms to activate/deactivate FRET processes. Supramolecular assemblies offer versatile platforms to regulate responsive FRET processes effectively. In rotaxane structures, the donor-acceptor distance and FRET efficiency can be tuned by acid/base-controlled shuttling of the macrocycle component. The tunable supramolecular interactions are strongly influenced by external factors (such as pH values, temperatures, analytes, surfactants, UV-visible lights, etc.), which induce the assembly and disassembly of host-guest systems and thus their FRET-ON/FRET-OFF behavior. In addition, the changes in donor or acceptor fluorescence profiles upon detections of analytes can also sufficiently alter the FRET behavior and result in different ratiometric fluorescence outputs. The strategies and examples provided in this review offer the insights and toolkits for future FRET-based material developments.

Graphical Abstract

通过Förster共振能量转移(FRET)过程显示强比例荧光的材料由于在化学传感器和生物医学上的各种应用而引起了广泛的研究兴趣。本文综述了几种设计FRET-OFF/ON比率荧光系统机制的常用策略。重点介绍了有机和聚合物FRET材料的发展,这些材料具有聚集诱导发光的发光源(AIEgens)、超分子组件、光致变色分子开关和表面活性剂诱导的AIE/FRET机制。在溶液和固体状态下,为了获得增强的比例荧光,经常使用aigens作为FRET供体和/或受体荧光团。由于AIE效应和FRET过程依赖于荧光团之间的可控距离,因此可以通过调节聚合物和超分子系统中的聚集状态来设计许多有趣的荧光特性。光开关荧光团,如螺吡喃和二乙烯,在光诱导异构化时提供荧光光谱的剧烈变化,导致光开关机制激活/关闭FRET过程。超分子组件提供了多功能平台来有效地调节响应性FRET过程。在轮烷结构中,可以通过酸/碱控制的大环组分穿梭来调节供体-受体距离和FRET效率。可调的超分子相互作用受外部因素(如pH值、温度、分析物、表面活性剂、uv -可见光等)的强烈影响,这些因素诱导主客体系统的组装和拆卸,从而诱导其FRET-ON/FRET-OFF行为。此外,分析物检测时供体或受体荧光谱的变化也可以充分改变FRET行为并导致不同的比例荧光输出。本综述提供的策略和实例为未来基于fret的材料的发展提供了见解和工具包。图形抽象
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引用次数: 4
Recent Advances in Semiconductor Heterojunctions and Z-Schemes for Photocatalytic Hydrogen Generation 半导体异质结和光催化制氢的新进展
IF 8.6 2区 化学 Q1 Chemistry Pub Date : 2022-10-21 DOI: 10.1007/s41061-022-00406-5
Lion Schumacher, Roland Marschall

The formation of semiconductor heterojunctions and Z-schemes is still a very prominent and efficient strategy of materials chemists to extend the absorption range of semiconductor combinations. Moreover, the spatial separation of photoexcited charge carriers and thereby the reduction of their recombination ultimately lead to increased photocatalytic activities. The present article reviews recent trends in semiconductor heterojunctions and Z-schemes with a focus on hydrogen generation and water splitting, exhibiting specific needs for charge carrier separation. We also included recent material trends, i.e. 2D/2D combinations, direct Z-schemes, MOFs and COFs, and combinations with upconversion materials.

半导体异质结和z型结构的形成仍然是材料化学家扩大半导体组合吸收范围的一个非常突出和有效的策略。此外,光激发载流子的空间分离,从而减少了它们的重组,最终导致光催化活性的增加。本文综述了半导体异质结和z -图式的最新发展趋势,重点是氢的产生和水的分裂,表现出对载流子分离的特殊需求。我们还包括了最近的材料趋势,即2D/2D组合,直接z方案,mof和COFs,以及与上转换材料的组合。
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引用次数: 14
In Situ TEM under Optical Excitation for Catalysis Research 光激发下原位透射电镜催化研究
IF 8.6 2区 化学 Q1 Chemistry Pub Date : 2022-10-08 DOI: 10.1007/s41061-022-00408-3
Shima Kadkhodazadeh, Filippo C. Cavalca, Ben J. Miller, Liuxian Zhang, Jakob B. Wagner, Peter A. Crozier, Thomas W. Hansen

In situ characterization of materials in their operational state is a highly active field of research. Investigating the structure and response of materials under stimuli that simulate real working environments for technological applications can provide new insight and unique input to the synthesis and design of novel materials. Over recent decades, experimental setups that allow different stimuli to be applied to a sample inside an electron microscope have been devised, built, and commercialized. In this review, we focus on the in situ investigation of optically active materials using transmission electron microscopy. We illustrate two different approaches for exposing samples to light inside the microscope column, explaining the importance of different aspects of their mechanical construction and choice of light source and materials. We focus on the technical challenges of the setups and provide details of the construction, providing the reader with input on deciding which setup will be more useful for a specific experiment. The use of these setups is illustrated using examples from the literature of relevance to photocatalysis and nanoparticle synthesis.

材料在工作状态下的原位表征是一个非常活跃的研究领域。研究材料在刺激下的结构和反应,模拟技术应用的真实工作环境,可以为新材料的合成和设计提供新的见解和独特的输入。近几十年来,人们设计、制造并商业化了允许在电子显微镜内对样品施加不同刺激的实验装置。本文综述了利用透射电子显微镜对光学活性材料的原位研究。我们举例说明了两种不同的方法将样品暴露在显微镜柱内的光,解释了它们的机械结构和选择的光源和材料的不同方面的重要性。我们专注于设置的技术挑战,并提供构建的细节,为读者提供决定哪种设置对特定实验更有用的输入。这些装置的使用是用与光催化和纳米颗粒合成相关的文献中的例子来说明的。
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引用次数: 4
Solar-Driven Photocatalytic Films: Synthesis Approaches, Factors Affecting Environmental Activity, and Characterization Features 太阳能驱动的光催化膜:合成方法,影响环境活动的因素和表征特征
IF 8.6 2区 化学 Q1 Chemistry Pub Date : 2022-10-01 DOI: 10.1007/s41061-022-00409-2
Andraž Šuligoj, Romana Cerc Korošec, Gregor Žerjav, Nataša Novak Tušar, Urška Lavrenčič Štangar

Solar-powered photocatalysis has come a long way since its humble beginnings in the 1990s, producing more than a thousand research papers per year over the past decade. In this review, immobilized photocatalysts operating under sunlight are highlighted. First, a literature review of solar-driven films is presented, along with some fundamental operational differences in relation to reactions involving suspended nanoparticles. Common strategies for achieving sunlight activity from films are then described, including doping, surface grafting, semiconductor coupling, and defect engineering. Synthetic routes to fabricate photocatalytically active films are briefly reviewed, followed by the important factors that determine solar photocatalysis efficiency, such as film thickness and structure. Finally, some important and specific characterization methods for films are described. This review shows that there are two main challenges in the study of photocatalytic materials in the form of (thin) films. First, the production of stable and efficient solar-driven films is still a challenge that requires an integrated approach from synthesis to characterization. The second is the difficulty in properly characterizing films. In any case, the research community needs to address these, as solar-driven photocatalytic films represent a viable option for sustainable air and water purification.

自20世纪90年代开始,太阳能光催化技术已经取得了长足的进步,在过去的十年里,每年都有一千多篇研究论文发表。本文综述了固定化光催化剂在日光下的应用。首先,介绍了太阳能驱动薄膜的文献综述,以及涉及悬浮纳米颗粒的反应的一些基本操作差异。然后描述了从薄膜中获得阳光活性的常见策略,包括掺杂、表面接枝、半导体耦合和缺陷工程。简要介绍了光催化活性薄膜的制备方法,并对影响光催化效率的主要因素,如薄膜厚度和结构进行了综述。最后,介绍了一些重要而具体的表征方法。本文综述了薄膜形式的光催化材料的研究存在两个主要挑战。首先,生产稳定高效的太阳能驱动薄膜仍然是一个挑战,需要从合成到表征的综合方法。第二是难以恰当地描述电影的特征。无论如何,研究界需要解决这些问题,因为太阳能驱动的光催化膜代表了可持续空气和水净化的可行选择。
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引用次数: 6
Small Molecules Containing Amphoteric Imidazole Motifs as Sensitizers for Dye-Sensitized Solar Cells: An Overview 含两性咪唑基序的小分子染料敏化太阳能电池的敏化剂:综述
IF 8.6 2区 化学 Q1 Chemistry Pub Date : 2022-09-20 DOI: 10.1007/s41061-022-00404-7
Govardhana Babu Bodedla, Xunjin Zhu, Zhi Zhou, Wai-Yeung Wong

Organic dyes, porphyrins and inorganic complexes containing imidazole (IM) motifs have been demonstrated as a new class of sensitizers in dye-sensitized solar cells (DSSCs). Particularly, the amphoteric nature of IM-based motifs allows them to be used as donors (D), auxiliary donors (DA), linker/branch (π), or acceptors (A) in D–π–A-based organic dyes and porphyrins and also employed as cyclometalated heteroleptic and ancillary ligands in the Ru(II) and Ir(III) complexes for DSSCs. It is noteworthy that the introduction of IM chromophores in the dyes of D–π–A configuration can improve the light-harvesting properties and prohibit the charge recombination reactions due to the extension of the π-conjugated structures and hydrophobic nature. Similarly, in the case of inorganic complexes, the presence of IM motifs as ligands can improve the light-harvesting ability, give facilely tuned HOMO and LUMO energy levels, increase the charge recombination resistance and photostability. This results in enhanced photocurrent (JSC) and photovoltage (VOC) and consequently solar-to-power conversion efficiency (η) of DSSC devices based on Ru(II) and Ir(III) complexes. Considering the interesting DSSC applications of IM-derived molecules, in this review, we therefore comprehensively discuss their photophysical, electrochemical and photovoltaic properties reported so far and establish their structure–activity relationship to further advance the η of DSSCs. To the best of our knowledge, there is no such a review interpreting the importance of molecules possessing IM-motifs for DSSC applications to date.

Graphical Abstract

有机染料、卟啉和含咪唑(IM)基元的无机配合物已被证明是染料敏化太阳能电池(DSSCs)中一类新的敏化剂。特别是,im基基的两性性质使得它们可以在D - π基有机染料和卟啉中用作供体(D)、辅助供体(DA)、连接体/分支(π)或受体(A),也可以在DSSCs的Ru(II)和Ir(III)配合物中用作环金属化的杂性配体和辅助配体。值得注意的是,在D -π-A构型的染料中引入IM发色团,可以提高染料的捕光性能,并由于π共轭结构的扩展和疏水性而抑制电荷复合反应。同样,在无机配合物的情况下,IM基序作为配体的存在可以提高光收集能力,提供易于调节的HOMO和LUMO能级,增加电荷重组电阻和光稳定性。这导致基于Ru(II)和Ir(III)配合物的DSSC器件的光电流(JSC)和光电压(VOC)增强,从而提高了太阳能到电力的转换效率(η)。考虑到im衍生分子在DSSC中的应用,本文综合讨论了迄今为止报道的DSSC的光物理、电化学和光伏性质,并建立了它们的构效关系,以进一步推进DSSC的η。据我们所知,到目前为止,还没有这样的综述来解释具有im基序的分子对DSSC应用的重要性。图形抽象
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引用次数: 3
Correction to: Covalent and Non-covalent Functionalized Nanomaterials for Environmental Restoration 更正:用于环境修复的共价和非共价功能化纳米材料
IF 8.6 2区 化学 Q1 Chemistry Pub Date : 2022-09-02 DOI: 10.1007/s41061-022-00405-6
Shizhong Zhang, Sumeet Malik, Nisar Ali, Adnan Khan, Muhammad Bilal, Kashif Rasool
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引用次数: 1
Luminescent Metal Complexes as Emerging Tools for Lipid Imaging 发光金属配合物作为新兴的脂质成像工具
IF 8.6 2区 化学 Q1 Chemistry Pub Date : 2022-08-17 DOI: 10.1007/s41061-022-00400-x
Bradley J. Schwehr, David Hartnell, Massimiliano Massi, Mark J. Hackett

Fluorescence microscopy is a key tool in the biological sciences, which finds use as a routine laboratory technique (e.g., epifluorescence microscope) or more advanced confocal, two-photon, and super-resolution applications. Through continued developments in microscopy, and other analytical methods, the importance of lipids as constituents of subcellular organelles, signalling or regulating molecules continues to emerge. The increasing recognition of the importance of lipids to fundamental cell biology (in health and disease) has prompted the development of protocols and techniques to image the distribution of lipids in cells and tissues. A diverse suite of spectroscopic and microscopy tools are continuously being developed and explored to add to the “toolbox” to study lipid biology. A relatively recent breakthrough in this field has been the development and subsequent application of metal-based luminescent complexes for imaging lipids in biological systems. These metal-based compounds appear to offer advantages with respect to their tunability of the photophysical properties, in addition to capabilities centred around selectively targeting specific lipid structures or classes of lipids. The presence of the metal centre also opens the path to alternative imaging modalities that might not be applicable to traditional organic fluorophores. This review examines the current progress and developments in metal-based luminescent complexes to study lipids, in addition to exploring potential new avenues and challenges for the field to take.

荧光显微镜是生物科学中的一个关键工具,它可以作为常规的实验室技术(例如,荧光显微镜)或更先进的共聚焦、双光子和超分辨率应用。通过显微镜和其他分析方法的不断发展,脂质作为亚细胞细胞器成分、信号或调节分子的重要性不断显现。人们越来越认识到脂质对基础细胞生物学(健康和疾病)的重要性,这促使了脂质在细胞和组织中分布成像的方案和技术的发展。一套多样化的光谱和显微镜工具正在不断地被开发和探索,以添加到研究脂质生物学的“工具箱”中。金属基发光配合物在生物系统中成像脂质是这一领域的一个相对较新的突破。这些金属基化合物除了具有选择性靶向特定脂质结构或脂质类别的能力外,其光物理性质的可调性似乎具有优势。金属中心的存在也为可能不适用于传统有机荧光团的替代成像模式开辟了道路。本文综述了金属基发光配合物在脂类研究中的最新进展和发展,并探讨了该领域可能面临的新途径和挑战。
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引用次数: 5
Luminescent Metal Complexes for Bioassays in the Near-Infrared (NIR) Region 用于近红外(NIR)区域生物测定的发光金属配合物
IF 8.6 2区 化学 Q1 Chemistry Pub Date : 2022-06-18 DOI: 10.1007/s41061-022-00386-6
Guo-Qing Jin, Li-Jun Guo, Jing Zhang, Song Gao, Jun-Long Zhang

Near-infrared (NIR, 700–1700 nm) luminescent imaging is an emerging bioimaging technology with low photon scattering, minimal autofluorescence, deep tissue penetration, and high spatiotemporal resolution that has shown fascinating promise for NIR imaging-guided theranostics. In recent progress, NIR luminescent metal complexes have attracted substantially increased research attention owing to their intrinsic merits, including small size, anti-photobleaching, long lifetime, and metal-centered NIR emission. In the past decade, scientists have contributed to the advancement of NIR metal complexes involving efforts to improve photophysical properties, biocompatibility, specificity, pharmacokinetics, in vivo visualization, and attempts to exploit new ligand platforms. Herein, we summarize recent progress and provide future perspectives for NIR metal complexes, including d-block transition metals and f-block lanthanides (Ln) as NIR optical molecular probes for bioassays.

近红外(NIR, 700-1700 nm)发光成像是一种新兴的生物成像技术,具有低光子散射,最小的自身荧光,深层组织穿透和高时空分辨率,在近红外成像引导的治疗中显示出迷人的前景。近年来,近红外发光金属配合物因其具有体积小、抗光漂白、寿命长、金属中心近红外发射等优点而受到越来越多的研究关注。在过去的十年中,科学家们对近红外金属配合物的进步做出了贡献,包括努力改善光物理性质、生物相容性、特异性、药代动力学、体内可视化,并尝试开发新的配体平台。在此,我们总结了近红外金属配合物的最新进展,并展望了未来的发展前景,包括d-嵌段过渡金属和f-嵌段镧系元素(Ln)作为近红外光学分子探针用于生物分析。
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引用次数: 4
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