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Late-stage modification of bioactive compounds:Improving druggability through efficient molecular editing

Acta Pharmaceutica Sinica B 2024年第3期14卷 1030-1076页

作者： Tongyu huo xinyi Zhao Zengrui Cheng Jialiang Wei Minghui Zhu xiaodong Dou Ning Jiao State Key Laboratory of Natural and Biomimetic Drugs School of Pharmaceutical SciencesPeking UniversityBeijing 100191China Changping Laboratory Beijing 102206China Shanghai Key Laboratory of Green Chemistry and Chemical Processes East China Normal UniversityShanghai 200062China

Synthetic chemistry plays an indispensable role in drug discovery,contributing to hit compounds identification,lead compounds optimization,candidate drugs preparation,and so *** Nobel Prize laureate James Black emphasized,“the most fruitful basis for the discovery of a new drug is to start with an old drug”***-stage modification or functionalization of drugs,natural products and bioactive compounds have garnered significant interest due to its ability to introduce diverse elements into bioactive compounds *** modifications alter the chemical space and physiochemical properties of these compounds,ultimately influencing their potency and *** enrich a toolbox of chemical modification methods for drug discovery,this review focuses on the incorporation of halogen,oxygen,and nitrogen—the ubiquitous elements in pharmacophore components of the marketed drugs—through late-stage modification in recent two decades,and discusses the state and challenges faced in these *** also emphasize that increasing cooperation between chemists and pharmacists may be conducive to the rapid discovery of new activities of the functionalized ***,we hope this review would serve as a valuable resource,facilitating the application of late-stage modification in the construction of novel molecules and inspiring innovative concepts for designing and building new drugs.

关键词： Late-stage modification Drug space Halogenation Oxygenation Nitrogenation Synthetic chemistry

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Construction of Naphthalenediimide Lanthanide(Ⅲ)-MOFs and Composites Incorporated Electron-Rich Pyrene Derivative as Multifunctional Fluorescence Sensing for Nitro Aromatic Compounds and Aldehydes

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Chinese Journal of Chemistry 2024年第3期42卷 283-293页

作者： Rong huo Ting Zhang Guang Zeng Chen Wang Yong Heng xing Feng Ying Bai College of Chemistry and Chemical Engineering Liaoning Normal UniversityDalianLiaoning116029 China State Key Laboratory of Catalysis Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalianLiaoning116023 China

The development of host-guest MOF luminescent composites has attracted considerable attention. However,it is still a challenge to reasonably design large scale conjugated polycarboxylic acids metal-organic framework (MOF) and modulate donor-acceptor interaction. Herein,a series of isostructural 3D porous lanthanide MOF [Ln_(2)(BINDI)0.5(NO_(3))(DMA)(H_(2)O)]∙DMA∙2.5H_(2)O (Ln = La (1),Ce (2),Pr (3) and Nd (4);H_(4)BINDI (N,N’-bis(5-isophthalic acid)-1,4,5,8-naphthalenediimide) were synthesized. Considering the electron-deficient performances of Ln-BINDI MOFs,D-A type composites Ln-MOFs (1—4@H_(4)TBAPy) were prepared via the incorporation of electron-rich H_(4)TBAPy (1,3,6,8-tetrakis(p-benzoic acid) pyrene),which more improved the luminescence performance of complexes 1—4 and can be used as fluorescence sensors for the detection of nitro compounds and aldehydes. High sensitivity of 1@H_(4)TBAPy towards pNBA,pNA PNP,DNP,and TNP could be achieved through hydrogen bond interactions between MOF and analytes,as well as the π-π interaction between H_(4)TBAPy and the naphthalene ring of BINDI,thus the fluorescence quenching efficiency of 1@H_(4)TBAPy was better than that of the complex 1. In addition,it is found that 1@H_(4)TBAPy has high selectivity and sensitivity to aromatic aldehyde SA,5-Mesal and HMBA. Such strategy to enhance the emission of NDI based Ln-BINDI MOFs,will open up an avenue to obtain more fluorescent MOFs for sensing.

关键词： Ln-MOF Pyrene molecule NACs Aldehydes Fluorescence sensing Carboxylate ligands Charge transfer Donor-acceptor systems

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Apatite Fission Track Thermochronology of Granite from the xiazhuang Uranium Ore Field,South China:Implications for Exhumation History and Ore Preservation

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Acta Geologica Sinica(English Edition) 2024年第2期98卷 430-440页

作者： SUN Yue CHEN Zhengle PAN Jiayong huo Hailong LI Haidong SUN Junjie xU Guangchun State Key Laboratory of Nuclear Resources and Environment School of Earth SciencesEast China University of TechnologyNanchang 330013China Institute of Geomechanics Chinese Academy of Geological SciencesBeijing 100081China No.290 Research Institute CNNCShaoguanGuangdong 512029China

xiazhuang uranium ore field,located in the southern part of the Nanling Metallogenic Belt,is considered one of the largest granite-related U regions in South *** this paper,we contribute new apatite fission track data and thermal history modeling to constrain the exhumation history and evaluate preservation potential of the xiazhuang Uranium ore *** Triassic outcrop granite samples collected from different locations of xiazhuang Uranium ore field yield AFT ages ranging from 43 to 24 Ma with similar mean confined fission track lengths ranging from 11.8±2.0 to 12.9±1.9μm and Dpar values between 1.01 and 1.51μ*** robustness time-temperature reconstructions of samples from the hanging wall of Huangpi fault show that the xiazhuang Uranium ore field experienced a time of monotonous and slow cooling starting from middle Paleocene to middle Miocene(~60-10 Ma),followed by relatively rapid exhumation in the late Miocene(~10-5 Ma)and nearly thermal stability in the Pliocene-Quaternary(~5-0 Ma).The amount of exhumation after U mineralization since the Middle Paleogene was estimated as~4.3±1.8 km according to the integrated thermal history *** studies indicate that the ore-forming ages of U deposits in the xiazhuang ore field are mainly before Middle Paleocene and the mineralization depths are more than 4.4±1.2 ***,the exhumation history since middle Paleocene plays important roles in the preservation of the xiazhuang Uranium ore field.

关键词： apatite fission track exhumation history ore preservation xiazhuang Uranium ore field South China

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Viral-mediated gene therapy in pediatric neurological disorders

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World Journal of Pediatrics 2024年第6期20卷 533-555页

作者： Jing Peng Wei-Wei Zou xiao-Lei Wang Zhi-Guo Zhang Ran huo Li Yang Department of Pediatrics Clinical Research Center for Chidren Neurodevelopmental disablities of Hunan ProvinceXiangya HospitalCentral South UniversityChangsha 410008China Reproductive Medicine Center Department of Obstetrics and Gynecologythe First Affiliated Hospital of Anhui Medical UniversityHefeiChina State Key Laboratory of Reproductive Medicine Nanjing Medical UniversityNanjingChina

Background Due to the broad application of next-generation sequencing,the molecular diagnosis of genetic disorders in pediatric neurology is no longer an unachievable ***,treatments for neurological genetic disorders in children remain primarily *** the other hand,with the continuous evolution of therapeutic viral vectors,gene therapy is becoming a clinical *** this perspective,we wrote this review to illustrate the current state regarding viral-mediated gene therapy in childhood neurological *** sources We searched databases,including PubMed and Google Scholar,using the keywords"adenovirus vector,""lentivirus vector,"and"AAv"for gene therapy,and"immunoreaction induced by gene therapy vectors,""administration routes of gene therapy vectors,"and"gene therapy"with"NCL,""SMA,""DMD,""congenital myopathy,""MPS""leukodystrophy,"or"pediatric metabolic disorders".We also screened the database of *** using the keywords"gene therapy for children"and then filtered the results with the ones aimed at neurological *** time range of the search procedure was from the inception of the databases to the *** We presented the characteristics of commonly used viral vectors for gene therapy for pediatric neurological disorders and summarized their merits and drawbacks,the administration routes of each vector,the research progress,and the clinical application status of viral-mediated gene therapy on pediatric neurological *** Viral-mediated gene therapy is on the brink of broad clinical ***-mediated gene therapy will dramatically change the treatment pattern of childhood neurological disorders,and many children with incurable diseases will meet the dawn of a ***,the vectors must be optimized for better safety and efficacy.

关键词： Gene therapy Neurological disorders Pediatrics Viral vectors

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Phase transition of multi-component(TiZrVNb)C ceramics—Part I:Phase decomposition induced by carbon content

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Journal of Advanced Ceramics 2024年第5期13卷 679-688页

作者： Qingyi Kong Rao Zhang Lei Chen Sijia huo Wenyu Lu Yujin Wang Boxin Wei Yu Zhou Institute for Advanced Ceramics School of Materials Science and EngineeringHarbin Institute of TechnologyHarbin 150080China Key Laboratory of Advanced Structure‒Function Integrated Materials and Green Manufacturing Technology Harbin Institute of TechnologyHarbin 150001China School of Materials Science and Chemical Engineering Harbin University of Science and TechnologyHarbin 150001China National Key Laboratory of Precision Hot Processing of Metals Harbin Institute of TechnologyHarbin 150001China

Phase decomposition can effectively enhance the mechanical properties of carbide ceramics and can overcome the difficulty of enhancing the mechanical properties of single-phase multicomponent carbide *** this work,a series of nonstoichiometric(TiZrVNb)Cx ceramics were prepared by spark plasma sintering(SPS)at different *** effects of the carbon content on the phase composition,microstructure evolution,and mechanical properties were investigated in *** decomposition occurred with decreasing carbon *** different solid solutions of(Ti,V)-rich and Zr-rich phases formed from the decomposition of equimolar single-phase solid solutions,namely,the Zr-poor phase and Zr-rich phase,*** distribution of Nb element is relatively *** semicoherent interfaces between the Zr-poor phase and the Zr-rich phase can harden and strengthen effectively under the synergistic effect of grain *** with phase decomposition structures have apparent advantages compared to single-phase high-entropy *** work provides an important train of thought for the microstructure tailoring and properties optimization of multi-component carbide ceramics.

关键词： multicomponent ceramics nontoichiometry microstructure evolution phase decomposition mechanical properties

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Copper-catalyzed C(sp)-H aryl amination enables modular synthesis of quinolines and 2-quinolinones

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Science China Chemistry 2024年第2期67卷 595-603页

作者： Yang Gao Haixia Li Simin Yang Yanping huo Qian Chen xianwei Li Zhe Wang xiao-Qiang Hu School of Chemical Engineering and Light Industry Guangdong University of TechnologyGuangzhou510006China Jieyang Branch of Chemistry and Chemical Engineering Guangdong Laboratory Jieyang515200China Key Laboratory of Catalysis and Energy Materials Chemistry of Ministry of Education&Hubei Key Laboratory of Catalysis and Materials Science School of Chemistry and Materials ScienceSouth-Central University for NationalitiesWuhan430074China

Herein,we disclose a novel copper-catalyzed C(sp)-H aryl amination of terminal alkynes with anthranils,enabling the rapid generation of highly reactive secondary N-aryl ynamines for the modular synthesis of structurally diverse C2-substituted quinolines and *** in-situ formed carbonyl-ynamines are prone to tautomerize to carbonyl-ketenimines,which can efficiently react with a series of nucleophiles,including amines,alcohols,phenols,thiols,thiophenols,active-methylene compounds,and even water to produce various quinoline derivatives with the generation of H_(2)O as a sole and green *** method also unlocks a practical route to create various quinoline-fused heterocycles and can be successfully applied to the late-stage modification of complex molecules and the concise synthesis of bioactive *** studies reveal a coppercatalyzed inner-sphere nitrene transfer process by using anthranils as novel aryl nitrene precursors.

关键词： copper catalysis anthranils C(sp)-H aryl amination carbonyl-ketenimines quinolines

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Low-rank matrix recovery with total generalized variation for defending adversarial examples

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Frontiers of Information Technology & Electronic Engineering 2024年第3期25卷 432-445页

作者： Wen LI Hengyou WANG Lianzhi huo Qiang HE Linlin CHEN Zhiquan HE Wing W.Y.Ng School of Science Beijing University of Civil Engineering and ArchitectureBeijing 100044China School of Computer Science and Engineering South China University of TechnologyGuangzhou 510006China Aerospace Information Research Institute Chinese Academy of SciencesBeijing 100094China Guangdong Key Laboratory of Intelligent Information Processing Shenzhen 518060China Institute of Big Data Modeling and Technology Beijing University of Civil Engineering and ArchitectureBeijing 100044China

Low-rank matrix decomposition with first-order total variation(TV)regularization exhibits excellent performance in exploration of image *** advantage of its excellent performance in image denoising,we apply it to improve the robustness of deep neural ***,although TV regularization can improve the robustness of the model,it reduces the accuracy of normal samples due to its *** our work,we develop a new low-rank matrix recovery model,called LRTGV,which incorporates total generalized variation(TGV)regularization into the reweighted low-rank matrix recovery *** the proposed model,TGV is used to better reconstruct texture information without *** reweighted nuclear norm and Li-norm can enhance the global structure ***,the proposed LRTGV can destroy the structure of adversarial noise while re-enhancing the global structure and local texture of the *** solve the challenging optimal model issue,we propose an algorithm based on the alternating direction method of *** results show that the proposed algorithm has a certain defense capability against black-box attacks,and outperforms state-of-the-art low-rank matrix recovery methods in image restoration.

关键词： Total generalized variation Low-rank matrix Alternating direction method of multipliers Adversarial example

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Friction of graphene on a substrate with a cavity defect

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Science China Technological Sciences 2024年第9期67卷 2834-2841页

作者： ZHOU Peng huo ZhanLei CHANG TienChong Shanghai Institute of Applied Mathematics and Mechanics Shanghai Key Laboratory of Mechanics in Energy EngineeringShanghai Frontier Science Center of MechanoinformaticsSchool of Mechanics and Engineering ScienceShanghai University The Center for Computational Mechanics and Engineering Applications Provincial Mechanics Experimental Teaching Demonstration CenterSchool of Civil EngineeringHebei University of Engineering Shanghai Institute of Aircraft Mechanics and Control Tongji University Joint-Research Center for Computational Materials Zhejiang Laboratory

The frictional behavior of supported graphene is known to be influenced by the physical properties and surface morphologies of the underlying substrate. However, it is unclear how a surface defect on the substrate affects the friction of supported graphene,and it is even unknown how to define the defect-induced friction force in this context. Here we conduct molecular dynamics(MD) simulations to investigate the friction between a square diamond slider and a graphene sheet supported by a copper substrate with a surface cavity defect. Our results demonstrate that the defect-induced friction exhibits a nonlinear increase with cavity size, while it decreases nonlinearly with slider size. We propose that the definition of defect-induced friction can be linked to the increase in friction work over the length of the slider, and is closely correlated to the defect-induced relative change in indentation depth and the ratio of the cavity area to the contact area. These findings provide a comprehensive evaluation of the impact of a substrate cavity defect on the friction of supported graphene and offer insights that may have broader implications for understanding defect-induced friction in other two-dimensional materials.

关键词： friction graphene underneath substrate cavity defect

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Rank-generating functions and Poincaré polynomials of lattices in finite orthogonal space of even characteristic

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Frontiers of Mathematics in China 2024年第4期19卷 181-189页

作者： Feng xU Yanbing ZHAO Yuanji huo Office of Academic Affairs Xuanhua Vocational College of Science and TechnologyZhangjiakou 075100China Department of Basic Courses Zhangjiakou Vocational and Technical CollegeZhangjiakou 075051China Department of Mathematics Hebei North UniversityZhangjiakou 075000China

The geometry of classical groups over finite fields is widely used in many *** this paper,we study the rank-generating function,the characteristic polynomial,and the Poincarépolynomial of lattices generated by the or... 详细信息

关键词： Lattices orthogonal space of even characteristic rank-generating function characteristic polynomial Poincarépolynomial

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In-situ construction of abundant active centers on hierarchically porous carbon electrode toward high-performance phosphate electrosorption: Synergistic effect of electric field and capture sites

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Green Energy & Environment 2024年第1期9卷 126-137页

作者： Peng Zhang Fukuan Li Mingming He Silu huo xueli Zhang Benqiang Cen Dezhi Fang Kexun Li Hao Wang College of Environmental Science and Engineering Nankai UniversityTianjin300350China MOE Key Laboratory of Pollution Processes and Environmental Criteria Tianjin Key Laboratory of Environmental Remediation and Pollution ControlTianjin Key Laboratory of Environmental Technology for Complex Trans-Media PollutionNankai UniversityTianjin300350China State Key Laboratory of Simulation and Regulation of Water Cycles in River Basins China Institute of Water Resources and Hydropower ResearchBeijing100038China

Phosphate removal is crucial for eutrophication control and water quality ***-assisted adsorption,an eco-friendly elec-trosorption process,exhibited a promising potential for wastewater ***,there are few works focused on phosphate electro-sorption,and reported electrodes cannot attach satisfactory removal capacities and ***,electro-assisted adsorption of phosphate via in-situ construction of La active centers on hierarchically porous carbon(LaPC)has been originally *** resulted LaPC composite not only possessed a hierarchically porous structure with uniformly dispersed La active sites,but also provided good conductivity for interfacial electron *** LaPC electrode achieved an ultrahigh phosphate electrosorption capability of 462.01 mg g^(-1) at 1 V,outperforming most existing *** superior phosphate removal performance originates from abundant active centers formed by the coupling of electricﬁeld and capture ***,the stability and selectivity toward phosphate capture were maintained well even under comprehensive ***,a series of kinetics and isotherms models were employed to validate the electrosorption *** work demonstrates a deep understanding and promotes a new level of phosphate electrosorption.

关键词： Electro-assisted adsorption Electrosorption Phosphate removal Active centers MOF-derived carbon

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