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Mechanistic study of lipid metabolism disorders in diabetic kidney disease treated with GLQMP based on network pharmacology,molecular docking and in vitro experiments

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Traditional Medicine Research 2024年第2期9卷 42-51页

作者： Shu-Man Liu zi-Jie Yan Man Xiao Yi-Qiang Xie College of Traditional Chinese Medicine Hainan Medical UniversityHaikou 571199China Key Laboratory of Biochemistry and Molecular Biology Hainan Medical UniversityHaikou 571199China.

Background:In this study,we used network pharmacology and molecular docking combined with vitro experiments to explore the potential mechanism of action of Gualou Qumai pill(GLQMP)against ***:We screened effective compounds and drug targets using Chinese medicine systemic pharmacology database and analysis platform and Chinese medicine molecular mechanism bioinformatics analysis tools;and searched for DKD targets using human online Mendelian genetics and gene *** potential targets of GLQMP for DKD were obtained through the intersection of drug targets and disease *** software was applied to build herbal medicine-active compound-target-disease networks and analyze them;protein-protein interaction networks were analyzed using the STRING database platform;gene ontology and Kyoto Encyclopedia of Genes and Genomes were used for gene ontology and gene and genome encyclopedia to enrich potential targets using the david database;and the AutoDock Vina 1.1.2 software for molecular docking of key targets with corresponding key *** vitro experiments were validated by CCK8,oil red O staining,TC,TG,RT-qPCR,and Western ***:Through network pharmacology analysis,a total of 99 potential therapeutic targets of GLQMP for DKD and the corresponding 38 active compounds were obtained,and 5 core compounds were *** constructing the protein-protein interaction network and performing network topology analysis,we found that PPARA and PPARG were the key targets,and then we molecularly docked these two key targets with the 38 active compounds,especially the 5 core compounds,and found that PPARA and PPARG had good binding ability with a variety of *** vitro experiments showed that GLQMP was able to ameliorate HK-2 cell injury under high glucose stress,improve cell viability,reduce TC and TG levels as well as decrease the accumulation of lipid droplets,and RT-qPCR and Western blot confirmed that GLQMP was able to promote the expressi

关键词： Gualou Qumai pill diabetic kidney disease disorder of lipid metabolism network pharmacology molecular docking

Tantalum pentoxide:a new material platform for high-performance dielectric metasurface optics in the ultraviolet and visible region

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Light(Science & Applications) 2024年第1期13卷 142-152页

作者： Cheng Zhang Lu Chen Zhelin Lin Junyeob Song Danyan Wang Moxin Li Okan Koksal zi Wang Grisha Spektor david Carlson Henri J.Lezec Wenqi Zhu Scott Papp Amit Agrawal School of Optical and Electronic Information&Wuhan National Laboratory for Optoelectronics Huazhong University of Science and TechnologyWuhanHubei 430074China National Institute of Standards and Technology GaithersburgMD 20899USA University of Maryland College ParkMD 20742USA National Institute of Standards and Technology BoulderCO 80305USA

Dielectric metasurfaces,composed of planar arrays of subwavelength dielectric structures that collectively mimic the operation of conventional bulk optical elements,have revolutionized the field of optics by their potential in constructing high-efficiency and multi-functional optoelectronic systems on *** performance of a dielectric metasurface is largely determined by its constituent material,which is highly desired to have a high refractive index,low optical loss and wide bandgap,and at the same time,be fabrication ***,we present a new material platform based on tantalum pentoxide(Ta2O5)for implementing high-performance dielectric metasurface optics over the ultraviolet and visible spectral *** wide-bandgap dielectric,exhibiting a high refractive index exceeding 2.1 and negligible extinction coefficient across a broad spectrum,can be easily deposited over large areas with good quality using straightforward physical vapor deposition,and patterned into high-aspect-ratio subwavelength nanostructures through commonly-available fluorine-gas-based reactive ion *** implement a series of highefficiency ultraviolet and visible metasurfaces with representative light-field modulation functionalities including polarization-independent high-numerical-aperture lensing,spin-selective hologram projection,and vivid structural color generation,and the devices exhibit operational efficiencies up to 80%.Our work overcomes limitations faced by scalability of commonly-employed metasurface dielectrics and their operation into the visible and ultraviolet spectral range,and provides a novel route towards realization of high-performance,robust and foundry-manufacturable metasurface optics.

关键词： dielectric optics ultraviolet

Investigating the molecular mechanism of Chelidonii Herba against liver cancer using network pharmacology and molecular docking validation

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Integrative Medicine Discovery 2024年第22期8卷 1-12页

作者： Ming-Zhi Yang zi-Xuan Yang Zhang Yu Ju-Min Xie Hubei Key Laboratory of Renal Disease Occurrence and Intervention Medical SchoolHubei Polytechnic UniversityHuangshi 435003China

Background:The molecular mechanism of Chelidonii Herba in treating hepatocellular carcinoma was investigated using network pharmacology and molecular docking ***:The main active components of Chelidonii Herba were screened using the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform database,and the targets of these active ingredients were identified using the SwissTargetPrediction *** related to liver cancer were sourced from GeneCards,Therapeutic Targets Database,and Online Mendelian Inheritance in Man *** targets between the active components of Chelidonii Herba and liver cancer were determined using the jvenn online *** protein interaction network was analyzed via STRING database and visualized using Cytoscape *** targets were identified and further analyzed within the protein interaction *** Ontology and Kyoto Encyclopedia of Genes and Genomes enrichment analyses were conducted for the intersection targets using the david database to correlate gene *** bubble diagrams for Gene Ontology enrichment analysis and circular diagrams for Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis were generated using CNSknowall and SangerBox online *** docking and visualization were performed using AutoDockTools 1.5.7 and PyMOL 2.5.7 software,*** survival and pan-cancer analysis of core targets were conducted using the GEPIA2 online ***:Twelve active components of Chelidonii Herba were identified through screening.A total of 103 intersection targets and 12 core targets were found between these active constituents of Chelidonii Herba and liver *** Herba may exert its effects on liver cancer through these 12 core *** signaling pathways are implicated,including chemical carcinogen-receptor activation,endocrine resistance,HIF-1 signaling pathway,and proteoglycans in ***

关键词： Chelidonii Herba liver cancer network pharmacology molecular docking

Visible-light mediated cross-coupling of aryl halides with sodium sulfinates via carbonyl- photoredox/nickel dual catalysis

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Organic Chemistry Frontiers 2022年第5期9卷 1437-1444页

作者： Shan Jiang zi-Tong Zhang david James Young Lu-Lu Chai Qi Wu Hong-Xi Li College of Chemistry Chemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China College of Engineering IT and EnvironmentCharles Darwin UniversityDarwinNT 0909Australia

Photoinduced nickel-catalyzed cross-coupling of arylsulfinates(ArSO_(2)^(−))with(hetero)aryl halides(Ar’–X)via visible light photoexcitation of 2-chloro-thioxanthen-9-one(Cl-TXO)has been achieved in moderate to exce... 详细信息

关键词： nickel nates coupling

基于网络药理学分析益肾通络方治疗男性不育的潜在机制

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中华男科学杂志 2024年第1期30卷 51-59页

作者：郝高利孙自学樊立鹏徐磊秦国政南京中医药大学江苏南京210033 河南省中医院/河南中医药大学第二附属医院男科河南郑州450002 云南中医药大学第一附属医院男科云南昆明650021 云南省中医医院男科云南昆明650021

目的:通过网络药理学技术分析益肾通络方治疗男性不育的主要有效活性成分及其潜在作用分子机制。方法:利用中药系统药理学(TCMSP)数据库与中药分子机制生物信息学分析工具(BATMAN-TCM)数据库查询整理益肾通络方中每味药物的主要活性成... 详细信息

目的:通过网络药理学技术分析益肾通络方治疗男性不育的主要有效活性成分及其潜在作用分子机制。方法:利用中药系统药理学(TCMSP)数据库与中药分子机制生物信息学分析工具(BATMAN-TCM)数据库查询整理益肾通络方中每味药物的主要活性成分与潜在靶点;使用Genecards数据库、DisGeNET、OMIM等数据库查找、筛选男性不育疾病相关靶点;将益肾通络方药物预测靶点与男性不育疾病靶点取交集,制作Venn图,借助Cytoscape软件构建交集靶点可视化联系,利用STRING平台构建蛋白互作网络(PPI),利用david数据库与R语言“Cluster Profiler”软件包,进行GO功能分析与KEEG富集分析。结果:共筛选出益肾通络方主要有效活性成分99个,包含250个靶点;男性不育靶点4397个;通过Venny2.1.0取交集,共获得127个共同作用靶点;Go分析提示主要与RNA聚合酶启动子Ⅱ的转录调控、基因表达的调控、凋亡过程的调控、对雌激素的反应、细胞对缺氧的反应等生物过程和功能有关;KEGG分析提示主要显著富集于雌激素信号通路、细胞凋亡通路、糖尿病并发症中的AGE-RAGE信号通路、TNF信号通路等。结论:通过网络药理学研究,初步揭示了益肾通络方主要有效活性成分及其治疗男性不育的多靶点-多途径作用机制,为后期动物、细胞实验验证中药复方益肾通络方治疗男性不育的作用机制奠定了基础。

关键词：网络药理学益肾通络方男性不育作用机制

基于网络药理学及分子对接探讨崖爬藤属植物治疗类风湿性关节炎作用

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海峡药学 2024年第2期36卷 18-24页

作者：陈艳柠陈懿冲杨成梓福建中医药大学药学院福建福州350122 福建省级中药原料质量监测技术服务中心福建福州350122

目的基于网络药理学及分子对接探讨崖爬藤属植物治疗类风湿性关节炎(Rheumatoid arthritis)的潜在作用机制。方法将崖爬藤属植物化学成分进行整理,通过TCMSP数据库筛选崖爬藤属植物的有效活性成分及作用靶点,结合GeneCards、DisGeNET数... 详细信息

目的基于网络药理学及分子对接探讨崖爬藤属植物治疗类风湿性关节炎(Rheumatoid arthritis)的潜在作用机制。方法将崖爬藤属植物化学成分进行整理,通过TCMSP数据库筛选崖爬藤属植物的有效活性成分及作用靶点,结合GeneCards、DisGeNET数据库检索类风湿性关节炎疾病相关靶点,构建崖爬藤属植物“成分-靶点-疾病”网络,通过PPI网络删选出关键靶点,采用david数据库进行GO和KEGG富集分析,最后用AutoDock 4.2.6软件将崖爬藤属主要活性成分与核心靶点进行分子对接验证。结果初步筛选槲皮素、山奈酚、木犀草素、川陈皮素、异鼠李素5个主要活性成分;通过PPI网络拓扑分析获得10个核心靶点;对上述靶点进行富集分析,发现崖爬藤属植物治疗RA的主要通路有乙型肝炎通路、癌症通路、卡波西肉瘤相关疱疹病毒感染等信号通路。分子对接结果显示主要活性成分与核心靶点之间具有一定的结合活性。结论说明崖爬藤属植物通过多成分、多靶点、多通路从而发挥治疗类风湿性关节炎的作用。

关键词：崖爬藤属化学成分网络药理学类风湿性关节炎

基于网络药理学及实验验证探讨补肾定眩汤治疗高血压的作用机制

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中国疗养医学 2024年第2期33卷 25-31页

作者：肖沐紫王思齐贾壮壮王志刚天津中医药大学天津市黄河医院云南中医药大学天津市南开区中医医院

目的基于网络药理学及实验验证探讨补肾定眩汤治疗高血压的作用效果及机制。方法从TCMSP数据库筛选补肾定眩汤活性化合物及作用靶点，在Uniprot数据库转化为基因靶点，通过Cytoscape 3.6.1构建化合物-靶点网络。在OMIM、DisGeNET、TT... 详细信息

目的基于网络药理学及实验验证探讨补肾定眩汤治疗高血压的作用效果及机制。方法从TCMSP数据库筛选补肾定眩汤活性化合物及作用靶点，在Uniprot数据库转化为基因靶点，通过Cytoscape 3.6.1构建化合物-靶点网络。在OMIM、DisGeNET、TTD数据库及文献报道收集高血压的治疗靶点。将化合物-靶点网络与疾病-靶点融合，筛选补肾定眩汤治疗高血压的潜在核心靶点。利用STRING平台，获得核心靶点PPI网络。通过david数据库进行GO功能富集分析及KEGG富集分析；基于自发性高血压大鼠模型，验证补肾定眩汤改善高血压的作用效果，并验证网络药理学预测的潜在调控机制。结果筛选出补肾定眩汤的活性化合物23个，潜在核心靶点16个，包括ECE1、AGT、BMPR2、HIF1A、ACE2、TGFB1等，可通过调节流体剪切应力与动脉粥样硬化、HIF-1信号通路、TGF-β信号通路、松弛素信号通路、肾素-血管紧张素系统、血管平滑肌收缩、肾素分泌、醛固酮的合成和分泌等机制改善高血压；动物实验表明补肾定眩汤可显著降低自发性高血压大鼠的收缩压(SBP)、舒张压(DBP)及平均动脉压(MAP)水平(P<0.05,P<0.01)，显著抑制HIF-1/TGF-β信号通路激活(P<0.05,P<0.01)。结论补肾定眩汤具有多组分、多靶点、多机制治疗高血压的作用特点，可显著降低自发性高血压大鼠的血压水平，其中HIF-1/TGF-β信号通路可能是其关键调控途径。

关键词：网络药理学高血压补肾定眩汤 HIF-1/TGF-β信号通路

基于网络药理学和分子对接法探讨不换金正气散治疗新型冠状病毒感染的活性成分

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中国处方药 2024年第5期22卷 1-4页

作者：林远茂陈梓焜曾建荣吴凌华广东潮州卫生健康职业学院广东潮州521000 泰州市第四人民医院江苏泰州225300

目的基于网络药理学和分子对接法探讨不换金正气散治疗新型冠状病毒(2019-nCoV)感染的活性成分。方法通过中药系统药理学分析平台(TCMSP)获得不换金正气散中药物相关的成分和作用靶点,通过UniProt数据库查询靶点对应的基因;运用Cytoscap... 详细信息

目的基于网络药理学和分子对接法探讨不换金正气散治疗新型冠状病毒(2019-nCoV)感染的活性成分。方法通过中药系统药理学分析平台(TCMSP)获得不换金正气散中药物相关的成分和作用靶点,通过UniProt数据库查询靶点对应的基因;运用Cytoscape(3.6.0)构建“药物-化学成分-靶点”网络;david进行基因本体论功能富集分析(GO)和京都基因与基因组百科全书富集分析(KEGG)。使用Autodock Vina(1.1.2)软件对不换金正气散核心化学成分与2019-nCoV 3CL水解酶进行分子对接验证。结果共获得有116个活性化学成分,对应150个靶点,主要涉及槲皮素、山奈酚、葛花苷元等化学成分。david分析主要涉及多个生物学过程,KEGG通路涉及肿瘤坏死因子(TNF)信号通路、甲型流感、磷脂酰肌醇3激酶-蛋白激酶B(PI3K-Akt)信号通路、低氧诱导因子-1(HIF-1)信号通路等。分子对接结果显示槲皮素、山奈酚、葛花苷元等主要化合物与2019-nCoV 3CL水解酶的结合能均与参照药物相近。结论初步预测了不换金正气散干预新型冠状病毒感染(COVID-19)的化学成分可与2019-nCoV 3CL水解酶结合,作用雌激素受体1(ESR1)、过氧化物酶体增殖物激活的受体γ(PPARG)、前列腺素G/H合酶1(PTGS1)等靶点,多通路协同干预,对COVID-19具有潜在治疗作用。

关键词：不换金正气散网络药理学新型冠状病毒感染分子对接 2019-nCoV 3CL水解酶

Risk factors for lower limb swelling after primary total knee arthroplasty

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Chinese Medical Journal 2011年第23期124卷 3896-3899页

作者： GAO Fu-qiang LI zi-jian ZHANG Ke david Huang LIU Zhong-jun Department of Orthopaedics Peking University Third Hospital Beijing 100191 China

Total knee arthroplasty （TKA） is a successful surgical technique for patients with advanced knee osteoarthritis; however, some peri-operative complications can not be predicted or avoided completely. This study aimed to investigate the factors affecting limb swelling after primary total knee arthroplasty, to guide and improve patient rehabilitation. Methods Using a hospital database, we retroactively analyzed the mean changes in limb circumferences of 286 consecutive patients who underwent primary unilateral total knee arthroplasty between October 2007 and August 2009. The lower limb circumference change was calculated and analyzed statistically. The influence of age, gender, body mass index, the presence of deep vein thrombosis, methods of anti-coagulation, operation time, hidden blood loss, and type of prosthesis on post-operative lower limb swelling was studied. Results Swelling was most pronounced from the third to the fifth post-operative day and usually occurred in both lower limbs. Swelling was significantly more pronounced in the operated limb than in the non-operated limb. The swelling above the knee was also significantly greater than that below the knee. The change in limb circumference at 10 cm above the knee was significantly different between the patients with body mass index 〈25 kg/m2 and those with body mass index 〉25 kg/m2. However, the change in limb circumference at 10 cm below the knee was not significantly different between the two groups. There was no statistically significant difference in limb swelling between different age groups （P 〉0.05）. Similarly, gender, methods of anti-coagulation, the presence of deep vein thrombosis, the type of prosthesis, and operation time did not significantly affect post-operative limb swelling. Multivariate linear regression showed that the factors affecting post-operative limb swelling were body mass index and hidden blood loss. Conclusions Lower limb swelling after total knee arthroplasty is related to early

关键词： total knee arthroplasty swelling risk factors