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Author Correction: Salvianolic acids from antithrombotic Traditional Chinese Medicine Danshen are antagonists of human P2Y1 and P2Y12 receptors

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Scientific reports 2018年第1期8卷 11380页

作者： Xuyang Liu Zhan-Guo Gao Yiran Wu Raymond C Stevens Kenneth A Jacobson suwen zhao iHuman Institute ShanghaiTech University Shanghai 201210 China. School of Life Science and Technology ShanghaiTech University Shanghai 201210 China. Key Laboratory of Computational Biology CAS-MPG Partner Institute for Computational Biology Shanghai Institutes for Biological Sciences Chinese Academy of Sciences Shanghai 20031 China. University of Chinese Academy of Sciences No. 19A Yuquan Road Beijing 100049 China. Molecular Recognition Section Laboratory of Bioorganic Chemistry National Institute of Diabetes and Digestive and Kidney Diseases National Institutes of Health Bethesda Maryland 20892 USA. iHuman Institute ShanghaiTech University Shanghai 201210 China. zhaosw@***. School of Life Science and Technology ShanghaiTech University Shanghai 201210 China. zhaosw@***.

A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has not been fixed in the paper.

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Enhanced piezoelectric properties and thermal stability of BiFeO3-BaTiO3-based ceramics with local structural heterogeneity

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Ceramics International 2025年第14期51卷 18587-18596页

作者： Fang, Juan Mao, suwen Jiang, Minhong Zhou, Changrong Yu, Hongbao Rao, Guanghui zhao, Jingtai Han, Jin Hou, Long Sun, Kang Cheng, Shuai Guangxi Key Laboratory of Information Materials and Property for New Energy Materials Guilin University of Electronic Technology Guangxi Guilin541004 China School of Material Science and Engineering Guilin University of Electronic Technology Guangxi Guilin541004 China College of Material Science and Engineering Kunming University of Science and Technology Kunming650093 China School of Materials Science and Engineering Shanghai University Shanghai200444 China

Pb-free piezoceramics have been extensively studied as alternatives to commercial Pb-based ceramics because of environmental concerns. However, their intrinsic thermal degradation of piezoelectric properties limits their industrial applications. Herein, by designing a sandwich-structured BaTi0.93Sn0.07O3/0.75BiFeO3-0.25BaTiO3-0.1 wt%MnO2/BaTi0.93Sn0.07O3 (SWS-BFBT), we achieve significant improvements in piezoelectric properties and depolarization temperature (Td) by forming a heterogeneity on the surface of BFBT ceramics. The wide temperature range of phase boundaries and enhanced relaxor behavior resulting from the reduced domain size and the increased number of polar nanoregions (PNRs) are attained in the diffusion layer of the SWS-BFBT ceramic, thereby enhancing piezoelectricity and thermal stability with the synergistic effect of polar pinning by more defects collectively. Compared to the Td of BFBT ceramic below 300 °C, we have designed SWS-BFBT ceramics with a heterogeneity, which improves Td to 423 °C and piezoelectric constant (d33) to 137 pC/N. Furthermore, their d33 can still maintain above a value of 111 pC/N at temperatures below 423 °C. We believe our finding will contribute significantly to the design of high-temperature lead-free piezoelectric materials. © 2025

关键词： Piezoelectricity

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Localization of site-specific delivery capsule in vivo with alternating electromagnetic field

Localization of site-specific delivery capsule in vivo with ...

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Proceedings of the Biannual World Automation Congress

作者： Xitian Pi suwen zhao Hongying Liu Bin Xia Xiaoquan Shi Xiaolin Zheng Microsystem Center of Chongqing University China Key Laboratory of Optoelectronic Technology and Systems of the Education Ministry of China Chongqing University Chongqing University Chongqing China College of Bioengineering Chongqing University China Chongqing University Chongqing Sichuan CN

Site-specific delivery capsule (SSDC) is a robotic capsule. It can load with drug and deliver the drug to the selected sites of human or animalspsila gut. In order to know whether the capsule have moved into the selected sites, we use receiving coils to detect the magnetic field generated by the eddy current in batteries of the capsule when the capsule exists in the alternating magnetic field. Experiment in simulative conditions of gastrointestinal (GI) tract is carried out and the result verifies the effectiveness of this method.

关键词： In vivo Electromagnetic fields Drugs Magnetic fields Robots Humans Coils AC generators Eddy currents Batteries

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A unique hormonal recognition feature of the human glucagon-like peptide-2 receptor

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细胞研究（英文版） 2020年第12期30卷 1098-1108页

作者： Wen Sun Li-Nan Chen Qingtong Zhou Li-Hua zhao Dehua Yang Huibing Zhang zhaotong Cong Dan-Dan Shen Fenghui zhao Fulai Zhou Xiaoqing Cai Yan Chen Yan Zhou Sarina Gadgaard Wijnand J. C. van der Velden suwen zhao Yi Jiang Mette M. Rosenkilde H. Eric Xu Yan Zhang Ming-Wei Wang The CAS Key Laboratory of Receptor Research Shanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai 201203 China The National Center for Drug Screening Shanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai 201203 China University of Chinese Academy of Sciences Beijing 100049 China Department of Biophysics and Department of Pathology of Sir Run Run Shaw Hospital Zhejiang University School of Medicine Hangzhou Zhejiang 310058 China iHuman Institute ShanghaiTech University Shanghai 201210 China School of Basic Medical Sciences Fudan University Shanghai 200032 China The CAS Key Laboratory of Receptor Research Shanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai 201203 China The CAS Key Laboratory of Receptor Research Shanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai 201203 China The National Center for Drug Screening Shanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai 201203 China Department of Biophysics and Department of Pathology of Sir Run Run Shaw Hospital Zhejiang University School of Medicine Hangzhou Zhejiang 310058 China School of Pharmacy Fudan UniversityShanghai 201203 China Department of Biophysics and Department of Pathology of Sir Run Run Shaw Hospital Zhejiang University School of Medicine Hangzhou Zhejiang 310058 China School of Pharmacy Fudan UniversityShanghai 201203 China The CAS Key Laboratory of Receptor Research Shanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai 201203 China The National Center for Drug Screening Shanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai 201203 China The CAS Key Laboratory of Receptor Research Shanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai 201203 China The National Center for Drug Screening Shanghai Institute of Materia Medica Chinese Academy of Sciences Shanghai 201203 China School of Pharmacy Fudan UniversityShanghai 201203 China

Glucagon-like peptides(GLP-1 and GLP-2)are two proglucagon-derived intestinal hormones that mediate distinct physiological functions through two related receptors(GLP-1 R and GLP-2R)which are important drug targets for metabolic disorders and Crohn's disease,*** great progress in GLP-1 R structure determination,our understanding on the differences of peptide binding and signal transduction between these two receptors remains *** we report the electron microscopy structure of the human GLP-2R in complex with GLP-2 and a Gs *** accommodate GLP-2 rather than GLP-1,GLP-2R fine-tunes the conformations of the extracellular parts of transmembrane helices(TMs)1,5,7 and extracellular loop 1(ECL1).In contrast to GLP-1,the N-terminal histidine of GLP-2 penetrates into the receptor core with a unique *** middle region of GLP-2 engages with TM1 and TM7 more extensively than with ECL2,and the GLP-2 C-terminus closely attaches to ECL1,which is the most protruded among 9 class B G protein-coupled receptors(GPCRs).Functional studies revealed that the above three segments of GLP-2 are essential for GLP-2 recognition and receptor activation,especially the middle *** results provide new insights into the molecular basis of ligand specificity in class B GPCRs and may facilitate the development of more specific therapeutics.

关键词： Cryoelectron microscopy Hormone receptors

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Orthogonally Engineered Albumin with Attenuated Macrophage Phagocytosis for the Targeted Visualization and Phototherapy of Liver Cancer

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 2023年第31期145卷 17377-17388页

作者： Dou, Wei-Tao Qiu, Peng Shi, Yuanyuan Zhu, Ling Guo, Chen Li, Na Zang, Yi Liu, Tingting zhao, suwen Pan, Yufei Dong, Liwei Sessler, Jonathan L. Tan, Yexiong Li, Jia Wang, Hongyang Tian, He He, Xiao-Peng East China Univ Sci & Technol Frontiers Ctr Materiobiol & Dynam Chem Sch Chem & Mol Engn Key Lab Adv Mat Shanghai 200237 Peoples R China East China Univ Sci & Technol Frontiers Ctr Materiobiol & Dynam Chem Sch Chem & Mol Engn Joint Int Res Lab Precis Chem & Mol Engn Shanghai 200237 Peoples R China East China Univ Sci & Technol Joint Res Ctr Frontiers Ctr Materiobiol & Dynam Chem Sch Chem & Mol Engn Shanghai 200237 Peoples R China Second Mil Med Univ Eastern Hepatobiliary Surg Inst Natl Ctr Liver Canc Int Cooperat Lab Signal Transduct Shanghai 200433 Peoples R China Chinese Acad Sci Shanghai Adv Res Inst Natl Facil Prot Sci Shanghai Shanghai 201210 Peoples R China Chinese Acad Sci Shanghai Inst Mat Med Natl Ctr Drug Screening Shanghai 201203 Peoples R China Lingang Lab Shanghai 201203 Peoples R China ShanghaiTech Univ iHuman Inst Shanghai 201210 Peoples R China Univ Texas Austin Dept Chem Austin TX 78712 USA

The five-year survival rate of hepatocellular carcinoma(HCC) remainsunsatisfactory. This reflects, in part, the paucity of effective methodsthat allow the target-specific diagnosis and therapy of HCC. Here,we report a strategy based on engineered human serum albumin (HSA)that permits the HCC-targeted delivery of diagnostic and therapeuticagents. Covalent cysteine conjugation combined with the exploitationof host-guest chemistry was used to effect the orthogonal functionalizationof HSA with two functionally independent peptides. One of these peptidestargets glypican-3 (GPC-3), an HCC-specific biomarker, while the secondreduces macrophage phagocytosis through immune-checkpoint *** orthogonally engineered HSA proved effective for the GPC-3-targeteddelivery of near-infrared fluorescent and phototherapeutic agents,thus permitting target-specific optical visualization and photodynamicablation of HCC in vivo. This study thus offers new insights intospecificity-enhanced fluorescence-guided surgery and phototherapyof HCC through the orthogonal engineering of biocompatible proteins.

关键词： Cancer Cells Fluorescence Immunology Peptides and proteins

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Assignment of polar states for protein amino acid residues using an interaction cluster decomposition algorithm and its application to high resolution protein structure modeling

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PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS 2007年第4期66卷 824-837页

作者： Li, Xin Jacobson, Matthew P. Zhu, Kai zhao, suwen Friesner, Richard A. Columbia Univ Dept Chem New York NY 10027 USA Univ Calif San Francisco Dept Pharmaceut Chem San Francisco CA 94143 USA

We have developed a new method (Independent Cluster Decomposition Algorithm, ICDA) for creating all-atom models of proteins given the heavy-atom coordinates, provided by X-ray crystallography, and the pH. In our method the ionization states of titratable residues, the crystallographic mis-assignment of amide orientations in Asn/Gln, and the orientations of OH/SH groups are addressed under the unified framework of polar states assignment. To address the large number of combinatorial possibilities for the polar hydrogen states of the protein, we have devised a novel algorithm to decompose the system into independent interacting clusters, based on the observation of the crucial interdependence between the short range hydrogen bonding network and polar residue states, thus. Significantly reducing the computational complexity of the problem and making our algorithm tractable using relatively modest computational resources. We utilize an all atom protein force field (OPLS) and a Generalized Born continuum solvation model, in contrast to the various empirical force fields adopted in most previous studies. We have compared our prediction results with a few well-documented methods in the literature (WHATIF, REDUCE). In addition, as a preliminary attempt to couple our polar state assignment method with real structure predictions, we further validate our method using single side chain prediction, which has been demonstrated to be an effective way of validating structure prediction methods without incurring sampling problems. Comparisons of single side chain prediction results after the application of our polar state prediction method with previous results with default polar state assignments indicate a significant improvement in the single side chain predictions for polar residues.

关键词： protonation state mis-assignment hydrogen bond all-atom force field side chain prediction generalized born model

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Development of Yin-Yang ligand for cannabinoid receptors

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BIOORGANIC CHEMISTRY 2023年第1期133卷 106377页

作者： Qiu, Yanli zhao, Yitian Hu, Tao Yang, Meifang Li, Fei Li, Cuixia Gu, Weiliang Yang, Xiaodi zhao, suwen Tao, Houchao Shanghai Univ Tradit Chinese Med Innovat Res Inst Tradit Chinese Med Shanghai Frontiers Sci Ctr TCM Chem Biol Shanghai 201203 Peoples R China ShanghaiTech Univ iHuman Inst Shanghai 201210 Peoples R China ShanghaiTech Univ Sch Life Sci & Technol Shanghai 201210 Peoples R China Shanghai Univ Tradit Chinese Med Sch Pharm Dept Pharmacol Shanghai 201203 Peoples R China Shanghai Univ Tradit Chinese Med Shanghai 201203 Peoples R China ShanghaiTech Univ Shanghai 201210 Peoples R China

Cannabinoid receptors (CBs), including CB1 and CB2, are the key components of a lipid signaling endocannabinoid system (ECS). Development of synthetic cannabinoids has been attractive to modulate ECS functions. CB1 and CB2 are structurally closely related subtypes but with distinct functions. While most efforts focus on the development of selective ligands for single subtype to circumvent the undesired off-target effect, Yin-Yang ligands with opposite pharmacological activities simultaneously on two subtypes, offer unique therapeutic potential. Herein we report the development of a new Yin-Yang ligand which functions as an antagonist for CB1 and concurrently an agonist for CB2. We found that in the pyrazole-cored scaffold, the arm of N1-phenyl group could be a switch, modification of which yielded various ligands with distinct activities. As such, the ortho-morpholine substitution exerted the desired Yin-Yang bifunctionality which, based on the docking study and molecular dynamic simulation, was proposed to be resulted from the hydrogen bonding with S173 and S285 in CB1 and CB2, respectively. Our results demonstrated the feasibility of structure guided ligand evolution for challenging Yin-Yang ligand.

关键词： Cannabinoid receptors Docking and simulation Drug design Subtype selectivity Yin -Yang ligand

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Structural basis of ligand recognition and self-activation of orphan GPR52

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NATURE 2020年第7797期579卷 152-+页

作者： Lin, Xi Li, Mingyue Wang, Niandong Wu, Yiran Luo, Zhipu Guo, Shimeng Han, Gye-Won Li, Shaobai Yue, Yang Wei, Xiaohu Xie, Xin Chen, Yong zhao, suwen Wu, Jian Lei, Ming Xu, Fei ShanghaiTech Univ iHuman Inst Shanghai Peoples R China ShanghaiTech Univ Sch Life Sci & Technol Shanghai Peoples R China Chinese Acad Sci Shanghai Inst Biol Sci Inst Biochem & Cell Biol Shanghai Peoples R China Univ Chinese Acad Sci Beijing Peoples R China Soochow Univ Sch Biol & Basic Med Sci Inst Mol Enzymol Suzhou Peoples R China Chinese Acad Sci Shanghai Inst Mat Med Natl Ctr Drug Screening CAS Key Lab Receptor Res Shanghai Peoples R China Univ Southern Calif Bridge Inst Dept Biol Sci Los Angeles CA USA Shanghai Jiao Tong Univ Peoples Hosp 9 Sch Med Shanghai Peoples R China Shanghai Inst Precis Med Shanghai Peoples R China Shanghai Key Lab Translat Med Ear & Nose Dis Shanghai Peoples R China Shanghai Jiao Tong Univ Sch Med Chinese Minist Educ Key Lab Cell Differentiat & Apoptosis Shanghai Peoples R China Chinese Acad Sci Ctr Excellence Mol Cell Sci Shanghai Peoples R China

Structures of the orphan G-protein-coupled receptor GPR52 in ligand-free, G-protein-coupled and ligand-bound states reveal that extracellular loop 2 occupies the orthosteric binding pocket and functions as a built-in agonist to activate the receptor. GPR52 is a class-A orphan G-protein-coupled receptor that is highly expressed in the brain and represents a promising therapeutic target for the treatment of Huntington's disease and several psychiatric disorders(1,2). Pathological malfunction of GPR52 signalling occurs primarily through the heterotrimeric G(s) protein(2), but it is unclear how GPR52 and G(s) couple for signal transduction and whether a native ligand or other activating input is required. Here we present the high-resolution structures of human GPR52 in three states: a ligand-free state, a G(s)-coupled self-activation state and a potential allosteric ligand-bound state. Together, our structures reveal that extracellular loop 2 occupies the orthosteric binding pocket and operates as a built-in agonist, conferring an intrinsically high level of basal activity to GPR52(3). A fully active state is achieved when G(s) is coupled to GPR52 in the absence of an external agonist. The receptor also features a side pocket for ligand binding. These insights into the structure and function of GPR52 could improve our understanding of other self-activated GPCRs, enable the identification of endogenous and tool ligands, and guide drug discovery efforts that target GPR52.

关键词： Drug discovery Electron microscopy X-ray crystallography

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A homogeneous high-throughput array for the detection and discrimination of influenza A viruses

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CHEM 2022年第6期8卷 1750-1761页

作者： Dou, Wei-Tao Wang, Xiang Liu, Tingting zhao, suwen Liu, Jiao-Jiao Yan, Yao Li, Jun Zhang, Chi-Yu Sedgwick, Adam C. Tian, He Sessler, Jonathan L. Zhou, Dong-Ming He, Xiao-Peng East China Univ Sci & Technol Sch Chem & Mol Engn Frontiers Ctr Mat & Dynam Chem Feringa Nobel Prize Scientist Joint Res CtrKey L 130 Meilong Rd Shanghai 200237 Peoples R China East China Univ Sci & Technol Sch Chem & Mol Engn Frontiers Ctr Mat & Dynam Chem Feringa Nobel Prize Scientist Joint Res CtrJoint 130 Meilong Rd Shanghai 200237 Peoples R China Fudan Univ Shanghai Publ Hlth Clin Ctr Vaccine & Immun Res Ctr Shanghai 201508 Peoples R China ShanghaiTech Univ iHuman Inst 393 Middle Huaxia Rd Shanghai 201210 Peoples R China ShanghaiTech Univ Sch Life Sci & Technol 393 Middle Huaxia Rd Shanghai 201210 Peoples R China Tianjin Med Univ Sch Basic Med Sci Dept Pathogen Biol Tianjin 300070 Peoples R China Univ Texas Austin Dept Chem Austin TX 78712 USA

The transmission of influenza A viruses (IAVs) from animal to human has resulted in a number of pandemics. Here, we report the synthesis of several sialyl-glycan-functionalized vibration-induced emissive probes (VIEgens V1-V10) that differ in their interaction with the relevant IAV hemagglutinin (HA). Collectively, V1-V10 provide a characteristic "fingerprint'' for different IAV subtypes. This differential sensing allowed the construction of a glycoVIEgen array that permits detection of IAVs and discrimination against other viral species;it also enables the determination of IAVs specific to individual species, including bird and human, as well as for more than one species. This array allowed preliminary assessments of adenovirus vaccines specific to a given IAV strain to be made. These results highlight the use of a VIEgen scaffold for differential sensing and as a diagnostic system that could find use in low-income "hotspot'' regions where early assessments of viral transmission between people, wildlife, and livestock are challenging.

关键词： emissive probes VIEgens influenza virus pandemic screening arrays fluorescence carbohydrates glycan mutation vaccine

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Fishing out GPCR ligands from natural product extracts by affinity mass spectrometry

Fishing out GPCR ligands from natural product extracts by af...

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2018年中国质谱学术大会（CMSC 2018）

作者： Bingjie Zhang Haijie Cao Yiran Wu Yan Lu Shanshan Qin suwen zhao Wenqing Shui iHuman Institute ShanghaiTech University School of Life Science and Technology ShanghaiTech University

G protein-coupled receptors(GPCRs) represent the largest class of cell surface proteins and thus constitute an important family of therapeutic targets. Serotonin receptors belong to the aminergic GPCR subfamily and are involved in physiological and psychological activities, including mood regulation, memory, appetite, and others. Due to the high similarities of the ligand binding pockets among the 5-HT2 subfamily, most of the approved drugs target these receptors suffer from low specificity which results in serious side effects. It is of considerable importance and challenge to find highly selective ligands that target 5-HT2 C receptor particularly. Affinity mass spectrometry(MS) has emerged as a high-throughput, label-free and unbiased screening approach for rapid identification of novel ligands from complex compound mixtures towards a GPCR target. Therefore, we combine affinity MS and cell bioactivity assays for identification of novel ligands for 5-HT2 C receptor from natural product extracts. Screening a panel of crude extracts with this strategy led to the discovery of two selective agonists and two antagonists for 5-HT2 C receptor.

关键词： GPCR 5HT2C receptor screening affinity MS novel ligand

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