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molecular docking and 3D-QSAR studies of 2-substituted 1-indanone derivatives as acetylcholinesterase inhibitors

Acta Pharmacologica Sinica 2007年第12期28卷 2053-2063页

作者： Liang-liang SHEN,Gui-xia LIU,Yun TANG~2laboratory of molecular modeling and design,School of Pharmacy,East China University of Science and Technology,Shanghai 200237,China laboratory of molecular modeling and design School of Pharmacy East China University of Science and Technology Shanghai China

Aim:To explore the binding mode of 2-substituted 1-indanone derivatives withacetylcholinesterase (AChE) and provide hints for the future design of new de-rivatives with higher potency and specificity.Methods:The GOLD-docking con-formations of the compounds in the active site of the enzyme were used in subse-quent studies.The highly reliable and predictive three-dimensional quantitativestructure-activity relationship (3D-QSAR) models were achieved by comparativemolecular field analysis (CoMFA) and comparative molecular similarity analysis(CoMSIA) methods.The predictive capabilities of the models were validated byan external test set.Moreover,the stabilities of the 3D-QSAR models were veri-fied by the leave-4-out cross-validation method.Results:The CoMFA andCoMSIA models were constructed successfully with a good cross-validated coef-ficient (q~2) and a non-cross-validated coefficient (r~2).The q~2 and r~2 obtained fromthe leave-1-out cross validation method were 0.784 and 0.974 in the CoMFA modeland 0.736 and 0.947 in the CoMSIA model,respectively.The coefficient isocontourmaps obtained from these models were compatible with the geometrical and physi-cochemical properties of AChE.Conclusion:The contour map demonstrated thatthe binding affinity could be enhanced when the small protonated nitrogen moi-ety was replaced by a more hydrophobic and bulky group with a highly partialpositive charge.The present study provides a better understanding of the inter-action between the inhibitors and AChE,which is helpful for the discovery of newcompounds with more potency and selective activity.

关键词： molecular docking 3D-QSAR acetylcho-linesterase Alzheimer’s disease

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Visible Light-Induced[3+2]Annulation Reaction of Alkenes with Vinyl Azides:Direct Synthesis of Functionalized Pyrroles

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Chinese Journal of Chemistry 2024年第2期42卷 151-156页

作者： Ming Yang Xin-Yu Wang Jie Wang Yu-Long Zhao Jilin Province Key laboratory of Organic Functional molecular design&Synthesis Faculty of ChemistryNortheast Normal UniversityChangchunJilin 130024China

A photocatalytic[3+2]annulation of alkenes with vinyl azides was developed under irradiation by visible light in the presence of organic dye photocatalysts.Broad substrate scope and high functional group tolerance were demonstrated by more than 50 examples.The reaction provides a novel and efficient method for the synthesis of polyfunctionalized pyrroles under very mild metal-free conditions without other additives.

关键词： Photocatalysis Vinyl azides Alkenes Pyrroles Annulation Radical reactions

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Innovative computational tools provide new insights into the polyploid wheat genome

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aBIOTECH 2024年第1期5卷 52-70页

作者： Yongming Chen Wenxi Wang Zhengzhao Yang Huiru Peng Zhongfu Ni Qixin Sun Weilong Guo Frontiers Science Center for molecular design Breeding Key Laboratory of Crop Heterosis and UtilizationBeijing Key Laboratory of Crop Genetic ImprovementChina Agricultural UniversityBeijing 100193China

Bread wheat(Triticum aestivum)is an important crop and serves as a significant source of protein and calories for humans,worldwide.Nevertheless,its large and allopolyploid genome poses constraints on genetic improvement.The complex reticulate evolutionary history and the intricacy of genomic resources make the deciphering of the functional genome considerably more challenging.Recently,we have developed a comprehensive list of versatile computational tools with the integration of statistical models for dissecting the polyploid wheat genome.Here,we summarize the methodological innovations and applications of these tools and databases.A series of step-by-step examples illustrates how these tools can be utilized for dissecting wheat germplasm resources and unveiling functional genes associated with important agronomic traits.Furthermore,we outline future perspectives on new advanced tools and databases,taking into consideration the unique features of bread wheat,to accelerate genomic-assisted wheat breeding.

关键词： Polyploid wheat Genome complexity Functional genomics Tool development

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Structural insights into the Oryza sativa cation transporters HKTs in salt tolerance

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Journal of Integrative Plant Biology 2024年第4期66卷 700-708页

作者： Ran Gao Yutian Jia Xia Xu Peng Fu Jiaqi Zhou Guanghui Yang State Key laboratory of Plant Environmental Resilience Frontiers Science Center for Molecular Design BreedingCollege of Biological SciencesChina Agricultural UniversityBeijing 100193China

The high-affinity potassium transporters(HKTs),selectively permeable to either Na^(+)alone or Na^(+)/K^(+),play pivotal roles in maintaining plant Na^(+)/K^(+)homeostasis.Although their involvement in salt tolerance is widely reported,the molecular underpinnings of Oryza sativa HKTs remain elusive.In this study,we elucidate the structures of OsHKT1;1 and OsHKT2;1,representing two distinct classes of rice HKTs.The dimeric assembled OsHKTs can be structurally divided into four domains.At the dimer interface,a half-helix or a loop in the third domain is coordinated by the C-terminal region of the opposite subunit.Additionally,we present the structures of OsHKT1;5 salt-tolerant and salt-sensitive variants,a key quantitative trait locus associated with salt tolerance.The salt-tolerant variant of OsHKT1;5 exhibits enhanced Na^(+)transport capability and displays a more flexible conformation.These findings shed light on the molecular basis of rice HKTs and provide insights into their role in salt tolerance.

关键词： HKT salt-tolerant structure

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Mechanisms underlying key agronomic traits and implications for molecular breeding in soybean

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Journal of Genetics and Genomics 2024年第4期51卷 379-393页

作者： Chao Fang Haiping Du Lingshuang Wang Baohui Liu Fanjiang Kong Guangdong Key laboratory of Plant Adaptation and molecular design Guangzhou Key Laboratory of Crop Gene EditingInnovative Center of Molecular Genetics and EvolutionSchool of Life SciencesGuangzhou UniversityGuangzhouGuangdong 510006China

Soybean(Glycine max[L.]Merr.)is an important crop that provides protein and vegetable oil for human consumption.As soybean is a photoperiod-sensitive crop,its cultivation and yield are limited by the photoperiodic conditions in the field.In contrast to other major crops,soybean has a special plant architecture and a special symbiotic nitrogen fixation system,representing two unique breeding directions.Thus,flowering time,plant architecture,and symbiotic nitrogen fixation are three critical or unique yielddetermining factors.This review summarizes the progress made in our understanding of these three critical yield-determining factors in soybean.Meanwhile,we propose potential research directions to increase soybean production,discuss the application of genomics and genomic-assisted breeding,and explore research directions to address future challenges,particularly those posed by global climate changes.

关键词： Soybean Grain yield Flowering time Plant architecture Nodulation Symbiotic nitrogen fixation Genome study

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Cryptic divergences and repeated hybridizations within the endangered “living fossil” dove tree(Davidia involucrata) revealed by whole genome resequencing

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Plant Diversity 2024年第2期46卷 169-180页

作者： Yumeng Ren Lushui Zhang Xuchen Yang Hao Lin Yupeng Sang Landi Feng Jianquan Liu Minghui Kang Key laboratory of Bio-resource and Eco-environment of Ministry of Education College of Life SciencesSichuan UniversityChengdu 610065China State Key laboratory of Herbage Improvement and Grassland Agro-ecosystem College of EcologyLanzhou UniversityLanzhou 730000China Guangdong Provincial Key laboratory of Plant Adaptation and molecular design Guangzhou Key Laboratory of Crop Gene EditingInnovative Center of Molecular Genetics and EvolutionSchool of Life SciencesGuangzhou UniversityGuangzhou 510006China

The identification and understanding of cryptic intraspecific evolutionary units(lineages) are crucial for planning effective conservation strategies aimed at preserving genetic diversity in endangered species.However, the factors driving the evolution and maintenance of these intraspecific lineages in most endangered species remain poorly understood. In this study, we conducted resequencing of 77 individuals from 22 natural populations of Davidia involucrata, a “living fossil” dove tree endemic to central and southwest China. Our analysis revealed the presence of three distinct local lineages within this endangered species, which emerged approximately 3.09 and 0.32 million years ago. These divergence events align well with the geographic and climatic oscillations that occurred across the distributional range.Additionally, we observed frequent hybridization events between the three lineages, resulting in the formation of hybrid populations in their adjacent as well as disjunct regions. These hybridizations likely arose from climate-driven population expansion and/or long-distance gene flow. Furthermore, we identified numerous environment-correlated gene variants across the total and many other genes that exhibited signals of positive evolution during the maintenance of two major local lineages. Our findings shed light on the highly dynamic evolution underlying the remarkably similar phenotype of this endangered species. Importantly, these results not only provide guidance for the development of conservation plans but also enhance our understanding of evolutionary past for this and other endangered species with similar histories.

关键词： Davidia involucrata Cryptic lineage Hybridization Population genomics Positive evolution

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RACK1A promotes hypocotyl elongation by scaffolding light signaling components in Arabidopsis

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Journal of Integrative Plant Biology 2024年第5期66卷 956-972页

作者： Yajuan Fu Wei Zhu Yeling Zhou Yujing Su Zhiyong Li Dayan Zhang Dong Zhang Jinyu Shen Jiansheng Liang Key laboratory of molecular design for Plant Cell Factory of Guangdong Higher Education Institutes Department of BiologySchool of Life SciencesInstitute of Plant and Food SciencesSouthern University of Science and TechnologyShenzhen 518055China

Plants deploy versatile scaffold proteins to intricately modulate complex cell signaling.Among these,RACK1A(Receptors for Activated C Kinase 1A)stands out as a multifaceted scaffold protein functioning as a central integrative hub for diverse signaling pathways.However,the precise mechanisms by which RACK1A orchestrates signal transduction to optimize seedling development remain largely unclear.Here,we demonstrate that RACK1A facilitates hypocotyl elongation by functioning as a flexible platform that connects multiple key components of light signaling pathways.RACK1A interacts with PHYTOCHROME INTERACTING FACTOR(PIF)3,enhances PIF3 binding to the promoter of BBX11 and down-regulates its transcription.Furthermore,RACK1A associates with ELONGATED HYPOCOTYL 5(HY5)to repress HY5 biochemical activity toward target genes,ultimately contributing to hypocotyl elongation.In darkness,RACK1A is targeted by CONSTITUTIVELY PHOTOMORPHOGENIC(COP)1 upon phosphorylation and subjected to COP1-mediated degradation via the 26 S proteasome system.Our findings provide new insights into how plants utilize scaffold proteins to regulate hypocotyl elongation,ensuring proper skoto-and photo-morphogenic development.

关键词： Arabidopsis hypocotyl development light signaling components RACK1 scaffoldprotein

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J-family genes redundantly regulate flowering time and increase yield in soybean

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The Crop Journal 2024年第3期12卷 944-949页

作者： Haiyang Li Zheng Chen Fan Wang Hongli Xiang Shuangrong Liu Chuanjie Gou Chao Fang Liyu Chen Tiantian Bu Fanjiang Kong Xiaohui Zhao Baohui Liu Xiaoya Lin Guangdong Key laboratory of Plant Adaptation and molecular design/Guangzhou Key laboratory of Crop Gene Editing/Innovative Center of molecular Genetics and Evolution School of Life SciencesGuangzhou UniversityGuangzhou 510006GuangdongChina

Soybean(Glycine max)is a short-day crop whose flowering time is regulated by photoperiod.The longjuvenile trait extends its vegetative phase and increases yield under short-day conditions.Natural variation in J,the major locus controlling this trait,modulates flowering time.We report that the three J-family genes influence soybean flowering time,with the triple mutant Guangzhou Mammoth-2 flowering late under short days by inhibiting transcription of E1-family genes.J-family genes offer promising allelic combinations for breeding.

关键词： Soybean Flowering time Yield J-family genes

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Polaron interfacial entropy as a route to high thermoelectric performance in DAE-doped PEDOT:PSS films

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National Science Review 2024年第3期11卷 259-270页

作者： Jiajia Zhang Caichao Ye Genwang Wei Liang Guo Yuhang Cai Zhi Li Xinzhi Wu Fangyi Sun Qikai Li Yupeng Wang Huan Li Yuchen Li Shuaihua Wang Wei Xu Xuefeng Guo Wenqing Zhang Weishu Liu Department of Materials Science and Engineering Southern University of Science and Technology Academy for Advanced Interdisciplinary Studies and Guangdong Provincial Key laboratory of Computational Science and Material design Southern University of Science and Technology Department of Mechanical and Energy Engineering Southern University of Science and Technology Beijing National laboratory for molecular Sciences Key Laboratory of Organic Solids Institute of Chemistry Chinese Academy of Sciences College of Chemistry and molecular Engineering National Biomedical Imaging Centre Peking University Guangdong Provincial Key laboratory of Functional Oxide Materials and Devices Southern University of Science and Technology

Enhancing the thermoelectric transport properties of conductive polymer materials has been a long-term challenge, in spite of the success seen with molecular doping strategies. However, the strong coupling between the thermopower and the electrical conductivity limits thermoelectric performance. Here, we use polaron interfacial occupied entropy engineering to break through this intercoupling for a PEDOT:PSS(poly（3,4-ethylenedioxythiophene）-poly（4-styrenesulfonate）) thin film by using photochromic diarylethene（DAE） dopants coupled with UV-light modulation. With a 10-fold enhancement of the thermopower from 13.5 μV K-1to 135.4 μV K-1and almost unchanged electrical conductivity, the DAE-doped PEDOT:PSS thin film achieved an extremely high power factor of 521.28 μW m-1K-2from an original value of 6.78 μW m-1K-2. The thermopower was positively correlated with the UV-light intensity but decreased with increasing temperature, indicating resonant coupling between the planar closed DAE molecule and PEDOT. Both the experiments and theoretical calculations consistently confirmed the formation of an interface state due to this resonant coupling. Interfacial entropy engineering of polarons could play a critical role in enhancing the thermoelectric performance of the organic film.

关键词： thermoelectric PEDOT: PSS interfacial occupied entropy resonant coupling UV-light modulation

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Cobalt(Ⅲ)hydride HAT mediated enantioselective intramolecular hydroamination access to chiral pyrrolidines

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Science China Chemistry 2024年第6期67卷 2002-2008页

作者： Qi Meng Tao Qin Huanran Miao Ge Zhang Qian Zhang Jilin Province Key laboratory of Organic Functional molecular design&Synthesis Department of ChemistryNortheast Normal UniversityChangchun130024China State Key laboratory of Organometallic Chemistry Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai200032China

Enantioenriched pyrrolidines and derivatives are ubiquitous substructures in compounds of importance to medicinal and biological chemistry.Herein,we report an efficient cobalt-catalyzed intramolecular asymmetric hydroamination reaction that produces chiral pyrrolidines with good to excellent yield and enantiocontrol.Compared with previously reported radicalinvolved methodologies for enantioenriched pyrrolidines,these conditions feature two elegant versatilities,enabling(1)the use of cobalt-catalyzed hydrogen atom transfer(HAT)to generate organocobalt intermediates that bring radical reaction to organometallic chemistry,and(2)enantioselective intramolecular C-N bond forging through an S_(N)2-like displacement involving dynamic kinetic resolution(DKR).This approach provides a new alternative and efficient methodology for enantioselective radical-involved C-N bond construction that can be used in the synthesis of both chiral pyrrolidines and homologous nitrogen heterocycles.

关键词： asymmetric catalysis radical hydroamination cobalt catalysis hydrogen atom transfer

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