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Free Energy of Binding of Coiled-Coil Complexes with Different Electrostatic Environments:The Influence of Force Field Polarisation and Capping

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Natural Products and Bioprospecting 2014年第5期4卷 285-295页

作者： zhi-li zuo ling Guo Ricardo L.Mancera State Key Laboratory of Phytochemistry and Plant Resources in West China Kunming Institute of BotanyChinese Academy of SciencesKunming 650201China College of Animal Husbandry&Veterinary Liaoning Medical UniversityJinzhou 121001China School of Biomedical Sciences CHIRI BiosciencesCurtin UniversityGPO Box U1987PerthWA 6845Australia

Coiled-coils are well known protein–protein interaction motifs,with the leucine zipper region of activator protein-1(AP-1)consisting of the c-Jun and c-Fos proteins being a typical *** dynamics(MD)simulations using the MM/GBSA method have been used to predict the free energy of interaction of these *** influence of force field polarisation and capping on the predicted free energy of binding of complexes with different electrostatic environments(net charge)were *** both force field polarisation and peptide capping are important for the prediction of the absolute free energy of binding,peptide capping has the largest influence on the predicted free energy of *** simulations appear better suited to determine structural properties of the complexes of these proteins while non-polarisable simulations seem to give better predictions of the associated free energies of binding.

关键词： Free energy of binding c-Fos c-Jun Leucine zipper Molecular dynamics MM/GBSA Coiled-coil

Deciphering fungal metabolon coupling tandem inverse-electrondemand Diels-Alder reaction and semipinacol rearrangement for the biosynthesis of spiro polycyclic alkaloids

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Science China Chemistry 2025年第1期 288-296页

作者： Shuai liu Wen-Qiang Xu Ying-Tong Di Man-Cheng Tang Ding-Kang Chen Ming-Ming Cao Yao-Wen Chang Hong-Yu Tang Chun-Mao Yuan Jun-Bo Yang zhi-li zuo Han Guo Zi-Fei Xu Ying Zeng Yun-Dong Wu Xiao-Jiang Hao Key Laboratory of Phytochemistry and Natural Medicines (Chinese Academy of Sciences) Kunming Institute of Botany Chinese Academy of Sciences University of Chinese Academy of Sciences Lab of Computational Chemistry and Drug Design State Key Laboratory of Chemical Oncogenomics Peking University Shenzhen Graduate School Shenzhen Bay Laboratory State Key Laboratory of Microbial Metabolism School of Life Sciences & Biotechnology Shanghai Jiao Tong University State Key Laboratory of Functions and Applications of Medicinal Plants Guizhou Medical University Molecular Biology Experimental Center Germplasm Bank of Wild Species in Southwest China Kunming Institute of Botany Chinese Academy of Sciences Yunnan Key Laboratory for Wild Plant Resources Kunming Institute of Botany Chinese Academy of Sciences Research Unit of Chemical Biology of Natural Anti-Virus Products Chinese Academy of Medical Sciences

In the intricate process of natural product biosynthesis, a metabolon can enhance metabolic flux by associating sequential enzymes. A fungal metabolon, comprising of flavin-dependent monooxygenase Spe F and P450 monooxygenase Spe G, is identified in the biosynthesis of spiro polycyclic alkaloids(+)-notoamide B and its diastereomer(+)-versicolamide B. Using notoamide E as a substance, Spe F/Spe G metabolon can control the stereoselectivity of its 2,3-epoxidation, followed by hydrogen atom ion at C-17 to generate reactive epoxide tau-m A with dienyl iminium unit. Subsequently,(+)-notoamide B and(+)-versicolamide B are produced via tandem nonenzymatic inverse-electron-demand Diels-Alder reaction and semipinacol rearrangement. This provides the first example of metabolon in the biosynthesis of spiro-prenylated indole alkaloids.

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Development and structure-activity relationships of tanshinones as selective 11β-hydroxysteroid dehydrogenase 1 inhibitors

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Natural Products and Bioprospecting 2022年第1期12卷 573-585页

作者： Xu Deng Su-ling Huang Jian Ren Zheng-Hong Pan Yu Shen Hao-Feng Zhou zhi-li zuo Ying Leng Qin-Shi Zhao State Key Laboratory of Phytochemistry and Plant Resources in West China Kunming Institute of BotanyChinese Academy of SciencesKunming 650204China Xiangya School of Pharmaceutical Sciences Central South UniversityChangsha 410013China State Key Laboratory of Drug Research Shanghai Institute of Materia MedicaChinese Academy of SciencesShanghai 201203China Guangxi Key Laboratory of Functional Phytochemicals Research and Utilization Guangxi Institute of BotanyChinese Academy of SciencesGuilin 541006China

11β-Hydroxysteroid dehydrogenase 1(11β-HSD1)represents a promising drug target for metabolic syndrome,includ-ing obesity and type 2 *** initial screen of a collection of natural products from Danshen led to the identi-fication of tanshinones as the potent and selective 11β-HSD1 *** improve the druggability and explore the structure-activity relationships(SARs),more than 40 derivatives have been designed and synthesized using tanshinone IIA and cryptotanshinone as the starting *** than 10 derivatives exhibited potent in vitro 11β-HSD1 inhibitory activity and good selectivity over 11β-HSD2 across human and mouse *** on the biological results,SARs were further discussed,which was also partially rationalized by a molecular docking model of 1 bound to the 11β-***,compounds 1,17 and 30 significantly inhibited 11β-HSD1 in 3T3-L1 adipocyte and in livers of ob/ob mice,which merits further investigations as anti-diabetic *** study not only provides a series of novel selective 11β-HSD1 inhibitors with promising therapeutic potentials in metabolic syndromes,but also expands the boundaries of the chemical and biological spaces of tanshinones.

关键词： Metabolic syndrome Tanshinones Selective 11β-HSD1 inhibitors Structure-activity relationships

Structure-Based Optimization and Biological Evaluation of Pancreatic lipase Inhibitors as Novel Potential Antiobesity Agents

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Natural Products and Bioprospecting 2015年第3期5卷 129-157页

作者： Kun Wei Gang-Qiang Wang Xue Bai Yan-Fen Niu He-Ping Chen Chun-Nan Wen Zheng-Hui li Ze-Jun Dong zhi-li zuo Wen-Yong Xiong Ji-Kai liu State Key Laboratory of Phytochemistry and Plant Resources in West China Kunming Institute of BotanyChinese Academy of SciencesKunming 650201China School of Nuclear Technology and Chemistry&Biology Hubei University of Science and TechnologyXianning 437100China

The unusual fused b-lactone vibralactone was isolated from cultures of the basidiomycete Boreostereum vibrans and has been shown to significantly inhibit pancreatic *** this study,a structure-based lead optimization of vibralactone resulted in three series of 104 analogs,among which compound C1 exhibited the most potent inhibition of pancreatic lipase,with an IC50 value of 14 *** activity is more than 3000-fold higher than that of *** effect of compound C1 on obesity was investigated using high-fat diet(HFD)-induced C57BL/6 J obese *** with compound C1 at a dose of 100 mg/kg significantly decreased HFD-induced obesity,primarily through the improvement of metabolic parameters,such as triglyceride levels.

关键词： Natural products Structure optimization Antiobesity agents Pancreatic lipase inhibitors Vibralactone derivatives

Deciphering fungal metabolon coupling tandem inverse-electrondemand Diels-Alder reaction and semipinacol rearrangement for the biosynthesis of spiro polycyclic alkaloids

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科学通报 2024年

In the intricate process of natural product biosynthesis, a metabolon can enhance metabolic flux by associating sequential enzymes. A fungal metabolon, comprising of flavin-dependent monooxygenase SpeF and P450 monooxygenase SpeG, is identified in the biosynthesis of spiro polycyclic alkaloids(+)-notoamide B and its diastereomer(+)-versicolamide B. Using notoamide E as a substance, SpeF/SpeG metabolon can control the stereoselectivity of its 2,3-epoxidation, followed by hydrogen atom ion at C-17 to generate reactive epoxide tau-mA with dienyl iminium unit. Subsequently,(+)-notoamide B and(+)-versicolamide B are produced via tandem nonenzymatic inverse-electron-demand Diels-Alder reaction and semipinacol rearrangement. This provides the first example of metabolon in the biosynthesis of spiro-prenylated indole alkaloids.

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双声光二维Q开关提高Nd∶YAG激光器关断损耗

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中国激光 2003年第9期30卷 795-798页

作者：李强郑义军王智勇李港左铁钏北京工业大学激光工程研究院国家产学研激光技术中心北京100022

分析了单声光器件、超声场相互平行和正交两声光Q开关器件衍射损耗 ,根据声光互作用理论 ,给出拉曼奈斯衍射的超声场相互正交和平行的两声光Q开关器件衍射损耗的表达式。采用功率分配器保证两声光Q开关的同步和有效功率驱动。Nd∶YAG... 详细信息

分析了单声光器件、超声场相互平行和正交两声光Q开关器件衍射损耗 ,根据声光互作用理论 ,给出拉曼奈斯衍射的超声场相互正交和平行的两声光Q开关器件衍射损耗的表达式。采用功率分配器保证两声光Q开关的同步和有效功率驱动。Nd∶YAG激光器的实验结果表明 ,超声场相互正交两声光Q开关的关断损耗比单声光器件提高近 3倍、比超声场相互平行两声光Q开关器件提高 1倍。

关键词：光电子技术 Nd:YAG激光器声光调Q 关断损耗

Vector meson's spin alignments in high energy reactions

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Science China(Physics,Mechanics & Astronomy) 2025年第1期Mechanics & Astronomy) .卷 5-20页

作者： Jin-Hui Chen zuo-Tang liang Yu-Gang Ma Xin-li Sheng Qun Wang Key Laboratory of Nuclear Physics and Ion-beam Application (MoE) Institute of Modern PhysicsFudan University Institute of Frontier and Interdisciplinary Science Key Laboratory of Particle Physics and Particle Irradiation (MOE)Shandong University INFN-Firenze Department of Modern Physics University of Science and Technology of China School of Mechanics and Physics Anhui University of Science and Technology

The global spin alignment of vector mesons has been observed by the STAR collaboration at the Relativistic Heavy Ion Collider （RHIC） at Brookhaven National Laboratory （BNL）.It provides a unique opportunity to probe the correlation between the polarized quark and antiquark in the strongly coupled quark-gluon plasma （sQGP） produced in relativistic heavy ion collisions,opening a new window to explore the properties of s *** addition,spin alignments of vector mesons have also been observed in other high-energy particle collisions such as e+e-annihilations at high energies where hadron production is dominated by quark fragmentation *** results obtained are quite different from those obtained in heavy ion collisions where quark coalescence/combination mechanism dominates suggesting strong dependence on hadronization *** comprehensive studies in different hadronization processes are *** this article,we present a brief review of theoretical and experimental advances in the study of vector meson’s spin alignments in a variety of high-energy particle collisions,with emphasis on hadronization mechanisms.

关键词： vector meson spin alignment global polarization relativistic heavy ion collisions fragmentation

An Unprecedented Efficiency with Approaching 21%Enabled by Additive‑Assisted Layer‑by‑Layer Processing in Organic Solar Cells

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Nano-Micro Letters 2025年第2期17卷 372-375页

作者： Shuai Xu Youdi Zhang Yanna Sun Pei Cheng Zhaoyang Yao Ning li Long Ye lijian zuo Ke Gao Key Laboratory of Advanced Green Functional Materials College of ChemistryChangchun Normal UniversityChangchun 130032People’s Republic of China Shandong Provincial Key Laboratory for Science of Material Creation and Energy Conversion School of Chemistry and Chemical EngineeringShandong UniversityQingdao 266237People’s Republic of China College of Polymer Science and Engineering Sichuan UniversityChengdu 610065People’s Republic of China State Key Laboratory and Institute of Elemento‑Organic Chemistry Centre of Nanoscale Science and Technology and Key Laboratory of Functional Polymer MaterialsRenewable Energy Conversion and Storage Center(RECAST)College of ChemistryNankai UniversityTianjin 300071People’s Republic of China Institute of Polymer Optoelectronic Materials and Devices State Key Laboratory of Luminescent Materials and Devices South China University of TechnologyGuangzhou 510640People’s Republic of China Tianjin Key Laboratory of Molecular Optoelectronic Sciences School of Materials Science and EngineeringTianjin UniversityTianjin 300350People’s Republic of China State Key Laboratory of Silicon Materials MOE Key Laboratory of Macromolecular Synthesis and FunctionalizationDepartment of Polymer Science and EngineeringZhejiang UniversityHangzhou 310027People’s Republic of China

Recently published in Joule,Feng liu and colleagues from Shanghai Jiaotong University reported a record-breaking 20.8%power conversion efficiency in organic solar cells(OSCs)with an interpenetrating fibril network active layer morphology,featuring a bulk p-in structure and proper vertical segregation achieved through additive-assisted layer-by-layer *** optimized hierarchical gradient fibrillar morphology and optical management synergistically facilitates exciton diffusion,reduces recombination losses,and enhances light capture *** approach not only offers a solution to achieving high-efficiency devices but also demonstrates the potential for commercial applications of OSCs.

关键词： Organic solar cells Additive-assisted layer-by-layer processing Three-dimensional fibril morphology Bulk p-i-n structure Optical management

AAV mediated carboxyl terminus of Hsp70 interacting protein overexpression mitigates the cognitive and pathological phenotypes of APP/PS1 mice

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Neural Regeneration Research 2025年第1期20卷 253-264页

作者： Zhengwei Hu Jing Yang Shuo Zhang Mengjie li Chunyan zuo Chengyuan Mao Zhongxian Zhang Mibo Tang Changhe Shi Yuming Xu Department of Neurology The First Affiliated Hospital of Zhengzhou UniversityZhengzhou UniversityZhengzhouHenan ProvinceChina Academy of Medical Sciences of Zhengzhou University ZhengzhouHenan ProvinceChina NHC Key Laboratory of Prevention and treatment of Cerebrovascular Diseases The First Affiliated Hospital of Zhengzhou UniversityZhengzhou UniversityZhengzhouHenan ProvinceChina Henan Key Laboratory of Cerebrovascular Diseases The First Affiliated Hospital of Zhengzhou UniversityZhengzhou UniversityZhengzhouHenan ProvinceChina Institute of Neuroscience Zhengzhou UniversityZhengzhouHenan ProvinceChina Sino-British Research Centre for Molecular Oncology National Centre for International Research in Cell and Gene TherapySchool of Basic Medical SciencesAcademy of Medical SciencesZhengzhou UniversityZhengzhouHenan ProvinceChina Department of Gerontology The First Affiliated Hospital of Zhengzhou UniversityZhengzhou UniversityZhengzhouHenan ProvinceChina

The E3 ubiquitin ligase,carboxyl terminus of heat shock protein 70(Hsp70)interacting protein(CHIP),also functions as a co-chaperone and plays a crucial role in the protein quality control *** this study,we aimed to investigate the neuroprotective effect of overexpressed CHIP on Alzheimer’s *** used an adeno-associated virus vector that can cross the blood-brain barrier to mediate CHIP overexpression in APP/PS1 mouse *** overexpression significantly ameliorated the performance of APP/PS1 mice in the Morris water maze and nest building tests,reduced amyloid-βplaques,and decreased the expression of both amyloid-βand phosphorylated *** also alleviated the concentration of microglia and astrocytes around *** APP/PS1 mice of a younger age,CHIP overexpression promoted an increase in ADAM10 expression and inhibitedβ-site APP cleaving enzyme 1,insulin degrading enzyme,and neprilysin *** of HSP70 and HSP40,which have functional relevance to CHIP,were also *** nuclei transcriptome sequencing in the hippocampus of CHIP overexpressed mice showed that the lysosomal pathway and oligodendrocyte-related biological processes were up-regulated,which may also reflect a potential mechanism for the neuroprotective effect of *** research shows that CHIP effectively reduces the behavior and pathological manifestations of APP/PS1 ***,overexpression of CHIP could be a beneficial approach for the treatment of Alzheimer’s disease.

关键词： adeno-associated virus Alzheimer’s disease APP/PS1 mice carboxyl terminus of Hsp70 interacting protein gene therapy