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DDI-Transform:A neural network for predicting drug-drug interaction events

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Quantitative Biology 2024年第2期12卷 155-163页

作者： Jiaming Su Ying Qian School of Computer science and Technology Shanghai Frontiers Science Center of Molecule Intelligent SynthesesEast China Normal UniversityShanghaiChina

Drug-drug interaction(DDI)event prediction is a challenging problem,and accurate prediction of DDI events is critical to patient health and new drug ***,many machine learning-based techniques have been proposed for predicting DDI ***,most of the existing methods do not effectively integrate the multidimensional features of drugs and provide poor mitigation of noise to get effective feature *** address these limitations,we propose a DDI-Transform neural network framework for DDI event *** DDI-Transform,we design a drug structure information feature extraction module and a drug bind-protein feature extraction module to obtain multidimensional feature information.A stack of DDI-Transform layers in the DDI-Transform network module are then used for adaptive learning,thus adaptively selecting the effective feature information for *** results show that DDI-Transform can accurately predict DDI events and outperform the state-of-the-art *** on different scale datasets confirm the robustness of the method.

关键词： adaptive learning graph convolutional networks interaction prediction meta-path

Supramolecular flow chemistry: Construction of multiscale supramolecular assemblies by micro/nanofluidic techniques

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Chinese Chemical Letters 2024年第1期35卷 95-107页

作者： Leyong Zhou Changyin Yang Weitao Dou Tongxia Jin Haibo Yang Lin Xu shanghai Key Laboratory of Green Chemistry and Chemical Processes Shanghai Frontiers Science Center of Molecule Intelligent SynthesesSchool of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China

The rapid and precise fabrication of multiscale supramolecular assemblies using micro/nanofluidic techniques has emerged as a dynamic area of research in supramolecular chemistry, materials chemistry, and organic chemistry. This review summarizes the application of micro/nanofluidic techniques in constructing supramolecular assemblies, including nanoscale supramolecular assemblies such as macrocycles and cages, microscale supramolecular assemblies such as metal organic frameworks (MOFs) and covalent organic frameworks (COFs), and macroscale supramolecular assemblies such as supramolecular hydrogels. Compared to conventional synthesis methods, micro/nanofluidic techniques for the production of supramolecular assemblies have significant advantages, including enhanced safety, high reaction rates, improved selectivity/yield, and scalability. Additionally, micro/nanofluidic systems facilitate the creation of precisely controllable micro/nanoconfined environments, allowing for a unique flow behavior that improves our understanding of the supramolecular self-assembly process. Such systems may also lead to the development of novel supramolecular assemblies that differ from those generated via traditional methods.

关键词： Supramolecular chemistry Self-assembly Micro nanofluidics technique Supramolecular flow chemistry Supramolecular assemblies

Photoinduced Bending and Curling Motions in Molecular Microcrystals of Naphthyl Meldrum’s Acid Derivative Based on E-to-Z Photoisomerization

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Chemical Research in Chinese Universities 2024年第5期40卷 907-913页

作者： ZHANG Xiaowen XU Tianyi ZHANG Chenchen TONG Fei Key Laboratory for Advanced Materials and Joint International Research Laboratory of Precision Chemistry and Molecular Engineering Feringa Nobel Prize Scientist Joint Research CenterFrontiers Science Center for Materiobiology and Dynamic ChemistrySchool of Chemistry and Molecular EngineeringEast China University of Science and TechnologyShanghai200237P.R.China

Dynamic photoresponsive molecular crystals are promising candidates for making intelligent devices and materials in the ***,we synthesized a new photoactive molecule(E)-2,2-dimethyl-5-[3-(naphthalen-1-yl)allylide]-1,3-dioxane-4,6-dione[(E)-DNADD]that undergoes an E-to-Z photoisomerization in both liquid solution and solids when exposed to visible light(405 nm).Compared to the bulk crystals,the photoresponsive behavior in microcrystals was profoundly *** crystalline(E)-DNADD microplate crystals exhibit robust motions,including bending,curling,and coiling under light *** photoproduct conversion of the photochemical reaction in the microplate is no more than 20%,while the large bending curvature of the coiled illuminated samples was estimated at approximately 150–300 mm−1,comparable to some photoactive *** results indicate that shrinking crystal dimensions can boost the photoresponses in molecular crystals and provide a facile strategy for developing dynamic molecular crystals at the microscopic scale.

关键词： Photochemistry Molecular crystal E-to-Z photoisomerization Photoinduced motion

Hydroxyl Group-Enabled Highly Efficient Ligand for Pd-Catalyzed Telomerization of 1,3-Butadiene with CO_(2)

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Chinese Journal of Chemistry 2022年第23期40卷 2734-2740页

作者： Zhengyi Yang Chaoren Shen Kaiwu Dong shanghai frontiers science center of molecule intelligent syntheses and Shanghai Key Laboratory of Green Chemistry and Chemical ProcessesSchool of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China

By introducing hydroxyl group into PPh3 ligand,a promoter-free palladium catalytic system based on(p-HOC6H4)PPh2 ligand was developed for the telomerization of 1,3-butadiene with CO_(2).High activity and selectivity towards CO_(2)-incorporated divinylδ-lactone monomer were achieved(TON/TOF:up to 4540/568 h–1;selectivity ofδ-lactone and its isomers:up to 97%).The key role of phenolic hydroxyl group of the ligand in attaining high activity was *** good performance of large-scale reaction in batch reactor demonstrated the potential utility of this simple catalytic system in valorizing CO_(2) with bulk chemical feedstock.

关键词： Carbon dioxide fixation Telomerization 1 3-Butadiene Lactones Palladium

Construction of FRET-based metallacycles with efficient photosensitization efficiency and photocatalytic activity

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Chinese Chemical Letters 2023年第1期34卷 304-309页

作者： Peipei Jia Yixiong Hu Zhiyong Zeng Yute Wang Bo Song Yanrong Jiang Haitao Sun Ming Wang Wenwei Qiu Lin Xu shanghai Key Laboratory of Green Chemistry and Chemical Processes Shanghai Frontiers Science Center of Molecule Intelligent SynthesesShanghai Engineering Research Center of Molecular Therapeutics and New Drug DevelopmentSchool of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China State Key Laboratory of Precision Spectroscopy East China Normal UniversityShanghai 200241China Institute of Eco-Chongming Shanghai 202162China

The fabrication of highly effective photosensitizers has received considerable attention because of their attractive functions and applications in the fields of photodynamic therapy, photosynthesis, photocatalysis, etc. Thus, it is highly desirable to develop a new approach to enhance photosensitization ***, through coordination-driven self-assembly, a series of metallacycles with efficient fluorescence resonance energy transfer(FRET) were effectively constructed, which displayed higher photosensitization efficiency and photocatalytic activity than their model metallacycles without FRET due to broadband absorption and singlet energy transfer from the energy acceptor to the energy donor. Moreover, iodization of fluorophores induced a significant enhancement of the photosensitization efficiency and photocatalytic activity of the metallacycles. This research provides an efficient strategy for improving photosensitization efficiency and a promising platform for the preparation of effective photosensitizers and photocatalysts.

关键词： Self-assembly Metallacycle FRET Photosensitization Photocatalytic

Catalytic[2+2+2]Tandem Cyclization with Alkyl Substituted Methylene Malonate Enabling Concise Total Synthesis of Four Malagasy Alkaloids

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CCS Chemistry 2023年第1期5卷 124-132页

作者： Yu-Jing Cheng Liu-Peng Zhao Lijia Wang Yong Tang State Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic ChemistryChinese Academy of SciencesUniversity of Chinese Academy of SciencesShanghai 200032 shanghai Engineering Research center of Molecular Therapeutics and New Drug Development Shanghai Frontiers Science Center of Molecule Intelligent SynthesesSchool of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062

Myrtoidine and malagashanine,highly complex indole alkaloids,are effective adjuvants in developing cures for plasmodium malaria and potent multi-drug resistant *** nearly 30 years of progress,myrtoidine and the related family of Malagasy alkaloids still present formidable challenges for synthetic ***,we developed a diastereoselective[2+2+2]tandem cyclization reaction with alkyl-substituted methylene malonate,enabling highly efficient collective total synthesis of four Malagasy alkaloids from commercially available tryptamines within 10-13 *** synthetic strategy included rapid and highly stereoselective assembly of the tetracyclic indoline core containing 5-7 contiguous stereogenic carbon centers,rarely seen in indole *** the four natural products,(±)-myrtoidine,(±)-11-demethoxymyrtoidine,and(±)-12-hydroxymalagashanine were synthesized for the first time,and the work on(±)-malagashanine represented the shortest synthetic route so *** current study should enable further explorations of chemical and biological spaces based on myrtoidine,malagashanine,and related natural products.

关键词： tandem cyclization [2+2+2] methylene malonate indole alkaloids myrtoidine malagashanine

Recent Progress of Chiral Hierarchical Assemblies from a Chinese Perspective

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CCS Chemistry 2023年第12期5卷 2736-2759页

作者： Wei Gong Wei Wang Jinqiao Dong Xiangcheng Pan Yan Liu Hai-Bo Yang Xuefeng Fu Yong Cui School of Chemistry and Chemical Engineering Frontiers Science Center for Transformative Molecules and State Key Laboratory of Metal Matrix CompositesShanghai Jiao Tong UniversityShanghai 200240 shanghai Key Laboratory of Green Chemistry and Chemical Processes Shanghai Frontiers Science Center of Molecule Intelligent Synthesesand Chang-Kung Chuang InstituteSchool of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062 State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular ScienceFudan UniversityShanghai 200438 Department of Chemical sciences National Natural Science Foundation of ChinaBeijing 10085

Self-assembly of predesigned chiral molecules to form structurally diverse functional materials has been one of the most exciting recent developments in materials science and nanotechnology over the past ***,the rationally designed chiral supermolecules and their hierarchical assemblies result in superior microenvironments,in which they interact distinctly with molecularly asymmetric guests for enantiospecific *** chemistry of chiral supermolecule-based materials(CSMs)has become a lively research topic,and thus this review seeks to shed light on a range of synthetic CSMs at differing length scales developed in the past 5 years,with emphasis on the representative work from *** review includes cavity-containing chiral supermolecules,chiral polymers,and chiral crystalline materials,aiming to tackle important issues from their design,synthesis,and structure to cutting-edge ***,in turn,allows for fundamental understanding of the transfer,amplification,and functional expression of chirality from the molecular to the supramolecular to the macroscopic ***,we provide perspectives on the promises,opportunities,and key challenges for the future development of useful chiral functional materials.

关键词： chirality hierarchical assembly supramolecular complex organic polymer crystalline material

BODIPY-based supramolecular fluorescent metallacages

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Chinese Chemical Letters 2023年第3期34卷 80-89页

作者： Yute Wang Yi Qin Xiaoli Zhao Peipei Jia Zhiyong Zeng Lin Xu shanghai Key Laboratory of Green Chemistry and Chemical Processes Shanghai Frontiers Science Center of Molecule Intelligent SynthesesSchool of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China

During the past few years, the construction of BODIPY-based supramolecular fluorescent metallacages through coordination-driven self-assembly has gained increasing interest due to their unique photophysical properties and applications in catalysis, sensing, and bioimaging. In consideration of the rapid development of this field, it is time to summarize recent developments involving BODIPY-based *** this review, a comprehensive summary of the construction of BODIPY-based metallacages as well as their photophysical properties and applications will be presented.

关键词： Metallacage BODIPY Coordination-driven self-assembly Tetrahedron Fluorescence

Single-molecule Studies on Artificial Small-molecule Machines

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CCS Chemistry 2023年第11期5卷 2448-2465页

作者： Zhi-Hui Zhang Hai-Na Feng Guanyu Chi David A.Leigh Liang Zhang School of Chemistry and Molecular Engineering East China Normal UniversityShanghai 200062 Department of Chemistry The University of ManchesterManchester M139PL shanghai frontiers science center of Molecular intelligent Synthesis School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062

Molecular machines transduce energy from one form to another through controlled motion in response to *** the ubiquitous use of molecular machines in biology,understanding the detailed mechanisms of such complex structures remains *** progress in studying the modes of operation of synthetic small-molecule machines at the single-molecule level has shed new light on the mechanisms of *** this mini-review,we focus on the study of artificial small-molecule machines using single-molecule techniques,including single-molecule force spectroscopy,single-molecule electrical spectroscopy,and single-molecule optical *** survey the techniques used to monitor single-molecule behavior to date and describe the latest studies on small-molecule machines,highlighting their common features and challenges that need to be overcome to realize the potential of these techniques in unraveling the behavior of small molecule systems.

关键词： artificial molecular machines singlemolecule techniques molecular nanotechnology