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Molecular docking-aided aiegen design: concept, synthesis and applications

Science China Chemistry 2024年第8期67卷 2614-2628页

作者： Jian-Qing Zhang Xiao-Yu Xu Fu-Sheng Liu Shu-Qiang Cao Yu-Xin Gui Yi-Wen Su Xiao-Yu He Ji-Yuan Liang You-Quan Zou Department of Radiation and Medical Oncology Zhongnan Hospital of Wuhan UniversitySchool of Pharmaceutical SciencesWuhan UniversityWuhan 430071China Key Laboratory of Combinatorial Biosynthesis and Drug Discovery Ministry of EducationWuhan UniversityWuhan 430071China Tai Kang Center for Life and Medical Sciences Wuhan UniversityWuhan 430071China Department of Hepatobiliary Pancreatic SurgeryZhongnan Hospital of Wuhan UniversityWuhan 430071China

Aggregate-induced emission luminogens(aiegens) have been widely used in biological imaging, chemical sensing, and disease treatments. The rational design and construction of aiegens have received considerable research interests during the last few years. Herein, molecular docking-aided aiegen design has been reasonably proposed and aiegen TBQZY with excellent ~1O_(2) generation ability has been synthesized. The newly developed TBQZY could efficiently kill S. epidermidis and methicillinresistant S. epidermidis(MRSE) by tightly binding to bacteria and triggering the accumulation of ~1O_(2) in bacteria. TBQZY specifically regulated the immune system and polarized macrophages from M1 to M2 to accelerate the elimination of biofilm in vivo. In addition, healing acceleration was observed in chronic wounds treated with TBQZY, and side effects were ***, TBQZY had extraordinary potential for combating drug-resistant bacteria in the clinical setting. This research not only provided new concepts for the design of aiegens, but also shed some lights on the discovery of drugs against drug-resistant bacteria.

关键词： aiegen molecular docking drug-resistant bacteria biofilm chronic wounds healing

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A highly sensitive DNA-aiegen-based ＂turn-on＂ fluorescence chemosensor for amplification analysis of Hg^2+ ions in real samples and living cells

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Science China Chemistry 2017年第5期60卷 663-669页

作者： Xiaowen OU Xiaoding Lou Fan Xia Hubei Key Laboratory of Bioinorganic Chemistry & Materia Medica School of Chemistry and Chemical Engineering Huazhong University of Science and Technology Wuhan 430074 China Shenzhen Institute of Huazhong University of Science and Technology Shenzhen 518000 China

Functional nucleic acids(FNAs)-based biosensors have shown great potential in heavy metal ions detection due to their low-cost and easy to operate merits. However, in most FNAs based fluorescence probes, the ingenious designs of double-labeled(fluorophore and quencher group) DNA sequence, not only bring the annoyance of organic synthesis, but also restrict its use as a robust biosensor in practical duties. In this paper, we design a simple aiegens functional nucleic acids(AFNAs) probe which consists of only fluorogen but no quencher group. With the help of duplex-specific nuclease(DSN) enzyme based target recycling, high fluorescence signal and superior sensitivity towards Hg^(2+) are achieved. This robust assay allows for sensitive and selective detection of Hg^(2+) in real water samples and mapping of intracellular Hg^(2+), without double-labeling of oligonucleotide with a dye-quencher pair, nor the multiple assay steps.

关键词： functional nucleic acids aiegen Hg2+ detection real samples living cells

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Design of aiegen-based porphyrin for efficient heterogeneous photocatalytic hydrogen evolution Special Collection:Aggregation-Induced Processes and Functions

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Aggregate 2023年第5期4卷 199-206页

作者： Govardhana Babu Bodedla Muhammad Imran Jianzhang Zhao Xunjin Zhu Wai-Yeung Wong Department of Applied Biology&Chemical Technology and Research Institute for Smart Energy The Hong Kong Polytechnic UniversityHong KongP.R.China The Hong Kong Polytechnic University Shenzhen Research Institute ShenzhenP.R.China Department of Chemistry Hong Kong Baptist UniversityHong KongP.R.China State Key Laboratory of Fine Chemicals and School of Chemical Engineering Dalian University of TechnologyDalianP.R.China

Tetraphenylethylene(TPE)-conjugated porphyrin TPE-ZnPF is synthesized in high yield and characterized by single-crystal X-ray *** propeller-shaped TPE groups not only enable exceptional aggregation-induced emission(AIE)in the solid state but also abolish the strongπ-πstacking of porphyrin moieties and thus prohibit aggregation-caused quenching(ACQ).TPE-ZnPF aggregates feature longlived photoexcited states,which subsequently suppress non-radiative decay channels and enhance emission ***,its aggregates show more efficient lightharvesting ability due to the Förster resonance energy transfer from the TPE energy donor to the porphyrin core energy acceptor,well-defined nanosphere morphology,and more efficient photoinduced charge separation than the porphyrin Ph-ZnPF,which possesses ACQ and agglomerated *** a result,an excellent photocatalytic hydrogen evolution rate(ηH_(2))of 56.20 mmol g^(‒1)h^(‒1)is recorded for TPE-ZnPF aggregates,which is 94-fold higher than that of the aggregates of Ph-ZnPF(0.60 mmol g^(‒1)h^(‒1))without the TPE groups.

关键词： aggregation-induced emission aiegen porphyrin π-π-stacking photocatalytic hydrogen evolution

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Highly-efficient photosensitizer based on aiegen-decorated porphyrin for protein photocleaving

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Chinese Chemical Letters 2019年第11期30卷 1965-1968页

作者： Qiang Wang Qingqing Chen Guoyu Jiang Mengting Xia Mengjiao Wang Yongdong Li Xiaoming Ma Jianguo Wang Xinggui Gu College of Chemistry and Chemical Engineering Inner Mongolia UniversityHohhot 010021China Key Laboratory of Organo-Pharmaceutical Chemistry Gannan Normal UniversityGanzhou 341000China Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical TechnologyBeijing 100029China

An aiegen decorated porphyrin(TPETPyP)was easily obtained through a one-step *** bulky TPE in TPETPyP greatly impeded the intermolecularπ-πstacking of the porphyrin core,which significantly suppressed aggregation-caused quenching(ACQ)effect of TPETPyP in aqueous *** four pyridinium salts formed in TPETPyP also render the whole molecule water solubility,which eliminated its *** exhibited 1O2 quantum yield as high as 0.85 in ***,it also showed high binding affinity to proteins,the major biotarget of *** high 1O2 quantum yield plus the great binding ability of TPETPyP toward proteins makes it a highly-efficient protein photocleaving *** electrophoresis experiments demonstrated that TPETPyP can photocleave BSA upon visible light irradiation,indicating that TPETPyP can act as a promising photosensitizer(PS)in *** work here will provide a facile strategy to utilize aiegens modified traditional PSs for photodynamic therapy(PDT).

关键词： aiegen Porphyrin Singlet oxygen quantum yield Protein photoclevage

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基于aiegen的早期肾病检测试纸的开发

基于AIEgen的早期肾病检测试纸的开发

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中国化学会第十三届全国分析化学年会

作者：章辛夷 Anh Tran Tam Pham 沈海峰谢你唐友宏澳大利亚弗林德斯大学科学与工程学院

慢性腎臟疾病（CKD）是全世界的主要健康問題,每年造成數百萬的死亡。超過1/3的65歲以上的人口是CKD的高風險人群,然而他們中的許多人不知道這種問題,直到肾病晚期,所以早期检测尤为重要。采用侧流免疫分析试纸条并配合相对应的读取设... 详细信息

慢性腎臟疾病（CKD）是全世界的主要健康問題,每年造成數百萬的死亡。超過1/3的65歲以上的人口是CKD的高風險人群,然而他們中的許多人不知道這種問題,直到肾病晚期,所以早期检测尤为重要。采用侧流免疫分析试纸条并配合相对应的读取设备来半定量的检测尿液中的尿蛋白,是当前的快速检测方法之一。本研究將基於前期對具有聚集誘導發光（AIE）特徵的尿蛋白檢測的新型熒光探針的研究為基礎,开发一种基于aiegen的早期肾病检测试纸,以取代现有试纸具有的（采用量子点或者胶体金标记的抗体及相对应的抗原的）复杂设计及制造工艺,昂贵的成本及高的检测极限等缺点,并与我們開發的一種非實驗室使用的智能手機尿液測試裝置配合,用於家庭个人進行快速的定量腎功能診斷及監測他們的腎臟的功能。

关键词： aiegen 早期肾病检试纸

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基于aiegens质子转移的湿度感应器：荧光响应及信息瞬时存储

基于AIEgens质子转移的湿度感应器：荧光响应及信息瞬时存储

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作者：张一弛中国石油大学(北京)

学位级别：硕士

构建具有可逆性、特异性和敏感性的荧光湿度响应体系,实现湿度可视化表达不但对于环境数据监测、智能可穿戴设备具有重要意义,而且是实现荧光图案、信息加密、信息瞬态存储等功能的重要途径。本文以亲水聚合物为水分子捕获网络,以具有... 详细信息

构建具有可逆性、特异性和敏感性的荧光湿度响应体系,实现湿度可视化表达不但对于环境数据监测、智能可穿戴设备具有重要意义,而且是实现荧光图案、信息加密、信息瞬态存储等功能的重要途径。本文以亲水聚合物为水分子捕获网络,以具有聚集诱导发光(AIE)效应的荧光分子作为荧光单元,构建荧光刺激响应体系,并深入的探究了所制备的湿度传感器的各项性能以及该刺激响应体系的潜在应用。结合聚丙烯酸(PAA)的吸水性和四(4-吡啶基苯基)乙烯(TPE-4Py)的AIE性能,利用二者之间的质子转移实现对湿度的特异性荧光颜色响应,实现湿度的可视化。利用静电纺丝制备具有高灵敏度的湿度传感器,利用红外、荧光、核磁、DFT计算等手段分析了湿度响应过程中荧光颜色与荧光强度变化的原因,并从灵敏度、时效性、循环性、水特异性的方面对所制备的荧光湿度传感器进行了测试,该传感器在365 nm的紫外光激发下具有最大40 nm的变色范围(从蓝色荧光到黄绿色荧光);可以在1 s内实现变色并在3 s内完全褪色;循环25次未出现明显性能变化;在多种溶剂熏蒸下只对水蒸气产生特异性响应。更进一步,依靠该荧光湿度响应体系设计,配合疏水处理以及水凝胶印章分别实现了信息加密以及信息瞬态存储的功能。本课题成功制备了一款荧光湿度传感器,对荧光湿度传感机理以及AIE分子的荧光性能进行了深入的研究,并开拓了其在防伪图案等方面的应用前景。

关键词： aiegen 湿度响应质子转移荧光信息加密

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A novel lysosome‐localized fluorescent probe with aggregation‐induced emission without alkalinizing effect

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SmartMat 2021年第4期2卷 554-566页

作者： Jingran Zhang Yan Jia Xinyi Xing Mengmei Qin Zibo Wu Yingqian Zhong Lele Liu Shuqing Sun Peng Li Haiyuan Wang Guangjiu Zhao Tianjin Key Laboratory of Molecular Optoelectronic Sciences National Demonstration Center for Experimental Chemistry&Chemical Engineering EducationNational Virtual Simulation Experimental Teaching Center for Chemistry&Chemical Engineering EducationDepartment of ChemistrySchool of ScienceTianjin UniversityTianjinChina State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics(DICP)Chinese Academy of Sciences(CAS)DalianChina Institute of Frontier and Interdisciplinary Science Institute of Molecular Sciences and EngineeringShandong UniversityQingdaoChina

Herein,a novel small molecule probe,tetraphenylethylene‐cystein(TPE‐Cys),was rationally designed and developed for the intracellular lysosome *** combination of tetraphenylethylene and cysteine serve as a novel strategy for lysosome‐targeting,with significant aggregation‐induced emission increases with the proportion of water by as high as 25‐*** imaging experiments show that the probe TPE‐Cys has a good colocalization effect with the commercially available lysotracker red,with a Pearson correlation coefficient of *** addition,we also demonstrate that TPE‐Cys has good light ***‐Cys,as a neutral compound,is free of alkalinizing effect when applied in lysosome ***,molecular dynamics simulations and density function theories are employed to explore the detailed aggregation process and the mechanism of TPE‐Cys aggregation in water *** mechanism of lysosome localization of probe TPE‐Cys was explained by cellular endocytosis process and the formation of larger particle in the more acidic environment of *** work not only demonstrates an efficient strategy for the construction of fluorescent probes for lysosome localization,but also indicates that they are promising as live cell imaging tools.

关键词： acid‐base neutralization aiegen cysteine fluorescent probe lysosome localization

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