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Nuciferine alleviates collagen-induced arthritic in rats by inhibiting the proliferation and invasion of human arthritis-derived fibroblast-like synoviocytes and rectifying Th17/Treg imbalance

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chinese Journal of Natural Medicines 2024年第4期22卷 341-355页

作者： WANG Hao GENG Xiaolong AI Fangbin YU Zhilun ZHANG Yan ZHANG Beibei LV Cheng GAO Ruiyang YUE Bei DOU Wei The MOE Key Laboratory of standardization of chinese Medicines Shanghai Key Laboratory of Compound Chinese Medicinesand the SATCM Key Laboratory of New Resources and Quality Evaluation of Chinese MedicineInstitute of Chinese Materia MedicaSchool of Traditional Chinese Materia MedicaShanghai University of Traditional Chinese Medicine(SHUTCM)Shanghai 201203China

Rheumatoid arthritis(RA)is a chronic autoimmune disorder marked by persistent synovial inflammation and joint degradation,posing challenges in the development of effective ***,an alkaloid found in lotus leaf,has shown promising anti-inflammatory and anti-tumor effects,yet its efficacy in RA treatment remains *** study investigated the antiproliferative effects of nuciferine on the MH7A cell line,a human RA-derived fibroblast-like synoviocyte,revealing its ability to inhibit cell proliferation,promote apoptosis,induce apoptosis,and cause G1/S phase ***,nuciferine significantly reduced the migration and invasion capabilities of MH7A *** therapeutic potential of nuciferine was further evaluated in a collagen-induced arthritis(CIA)rat model,where it markedly alleviated joint swelling,synovial hyperplasia,cartilage injury,and inflammatory *** also improved collagen-induced bone erosion,decreased pro-inflammatory cytokines and serum immunoglobulins(IgG,IgG1,IgG2a),and restored the balance between T helper(Th)17 and regulatory T cells in the spleen of CIA *** results indicate that nuciferine may offer therapeutic advantages for RA by decreasing the proliferation and invasiveness of FLS cells and correcting the Th17/Treg cell imbalance in CIA rats.

关键词： Rheumatoid arthritis Collagen-induced arthritis Fibroblast-like synoviocyte Immune imbalance Nuciferine

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Discovery of active compounds and key targets of Thymus quinquecostatus Celak. based on gastrointestinal metabolism and Gut flora-Compound-Target-Pathway network with TOPSIS method

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Food Science and Human Wellness 2024年

作者： Xueyang Ren Jiamu Ma Ying Dong Yuan Zheng Rufeng Wang Chongjun Zhao Wei Liu Mingxia Li Mengyu Sun Feng Zhang Yingyu He Xianxian Li Qingyue Deng Gaimei She School of chinese materia medica， Beijing University of chinese Medicine School of Life Sciences， Beijing University of chinese Medicine Beijing Key Laboratory for quality Evaluation of chinese materia medica

Thymus quinquecostatus Celak.， a traditional aromatic edible plant from Lamiaceae， is widely used as food additive， food condiment， spice， and herbal teas. Its polyphenol-rich fraction （PRF） has been proven to be effective protective effect for cerebral ischemia reperfusion injury （CIRI） in our previous study. In this study， we developed a novel “Gut flora-Compound-Target-Pathway” （GCTP） network based on network pharmacology coupled with gastrointestinal metabolism for screening bio-active components， key targets and gut floras through the classical technique for order preference by similarity to ideal solution （TOPSIS） method. This compensates for the lack of gut floras and gastrointestinal metabolism in network pharmacology. Firstly， four incubation models covering simulated gastric juice， simulated intestinal juice， gut floras of normal and transient middle cerebral artery occlusion （tMCAO） rat in vitro were applied to PRF. The 109 proto-components and 64 metabolites were elucidated by UPLC-QE-Orbitrap-MSn. Then， the key targets of MMP9， PTGS2， FYN， ESR1， APP， and EGFR， and gut floras of Enterococcus avium LY1 were selected. Moreover， the selected key proto-components were rosmarinic acid， daidzein， quercetin， luteolin， apigenin， methyl rosmarinate， kaempferol， luteoloside， and caffeic acid， and the key metabolites were isokaempferide， isorhamnetin， isoquercetin， and mangiferin. Binding of compounds to the key proteins was analyzed by molecular docking， and also verified though a AAPH induced oxidative stress zebrafish model and qRT-PCR assays. This study provides a new idea and a better understanding of PRF for its protective effects on CIRI and its underlying mechanisms.

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Integrated gut microbiota,plasma metabolomics and network pharmacology to reveal the anti-ischemic stroke effect of cooked rhubarb

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Traditional Medicine Research 2024年第9期9卷 1-13页

作者： Ting Li Lan-Fang Tan Lin Shen Jie-Hui Kuang Si-Kai Zhan Bang Liu Jia-Le Cai Sheng-Wang Liang Ming-Hua Xian Shu-Mei Wang School of chinese materia medica Guangdong Pharmaceutical UniversityGuangzhou 510006China Key Laboratory of Digital quality Evaluation of chinese materia medica of State Administration of TCM School of Chinese Materia MedicaGuangdong Pharmaceutical UniversityGuangzhou 510006China Engineering&Technology Research center for chinese materia medica quality of the Universities of Guangdong Province School of Chinese Materia MedicaGuangdong Pharmaceutical UniversityGuangzhou 510006China Guangxi Key Laboratory of Functional Phytochemicals Research and Utilization Guangxi Institute of BotanyChinese Academy of SciencesGuilin 541006China Traditional chinese Medicine Resource Germplasm Bank Management center Yunfu 527300China

Background:Cooked rhubarb(CR)is obtained by steaming raw rhubarb(Rheum palmatum L.,Rheum officinale Baill.,or Rheum tanguticum *** Balf.)with millet *** is used as a traditional chinese medicine for treating cerebral stroke,where patients often face severe *** study explored the pharmacological effects and mechanisms of CR against ischemic stroke(IS)in *** used integrated analysis of gut microbiota,metabolomics,and network ***:The compounds in CR were identified using LC-MS/*** impact of CR on rat middle cerebral artery occlusion/reperfusion(MCAO/R)-induced cerebral infarct size and brain tissue pathology was assessed through 2,3,5-triphenyl tetrazolium chloride and HE *** in hemorheology were measured by evaluating blood viscosity,and serum levels of pro-inflammatory cytokine were also *** microbiota composition was analyzed through 16S rRNA gene *** metabolites were examined using untargeted metabolomics and Spearman correlation *** pseudo-germ-free test was used to determine whether tumour necrosis factor-α(TNF-α)and interleukin-1β(IL-1β)improvement in IS are dependent on gut ***:In vivo studies showed CR enhances neurobehavioral function in MCAO/R rats and reduces cerebral infarction *** also ameliorates brain and intestinal barrier damage caused by *** also decreased inflammation and oxidative stress in IS ***,CR promotes the growth of Akkermansia and Verrucomicrobia,aiding in intestinal barrier ***,CR primarily influences the primary bile acid biosynthesis *** pseudo-germ-free experiment and network pharmacology confirmed TNF-αand IL-1βas potential *** relies on gut microbiota for its anti-inflammatory effects to improve ***:Cooked rhubarb offers neuroprotective benefits by enhancing beneficial bacteria abundance and regulating bile acid *** emerges as a potential therapeutic agent for

关键词： cooked rhubarb ischemic stroke gut microbiota metabolomics

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Development of SV2A Ligands for Epilepsy Treatment:A Review of Levetiracetam,Brivaracetam,and Padsevonil

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Neuroscience Bulletin 2024年第5期40卷 594-608页

作者： Peng-Peng Wu Bi-Rong Cao Fu-Yun Tian Zhao-Bing Gao center for Neurological and Psychiatric Research and Drug Discovery Shanghai Institute of Materia MedicaChinese Academy of SciencesShanghai201203China University of chinese Academy of Sciences Beijing100049China Zhongshan Institute for Drug Discovery Shanghai Institute of Materia MedicaChinese Academy of SciencesZhongshan528400China

Epilepsy is a common neurological disorder that is primarily treated with antiseizure medications(ASMs).Although dozens of ASMs are available in the clinic,approximately 30%of epileptic patients have medically refractory seizures;other limitations in most traditional ASMs include poor tolerability and drug-drug ***,there is an urgent need to develop alternative ***(LEV)is a first-line ASM that is well tolerated,has promising efficacy,and has little drug-drug *** it is widely accepted that LEV acts through a unique therapeutic target synaptic vesicle protein(SV)2A,the molecular basis of its action remains *** so,the next-generation SV2A ligands against epilepsy based on the structure of LEV have achieved clinical *** review highlights the research and development(R&D)process of LEV and its analogs,brivaracetam and padsevonil,to provide ideas and experience for the R&D of novel ASMs.

关键词： Levetiracetam Epilepsy Antiseizure medications Synaptic vesicle protein 2A Brivaracetam Padsevonil

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Worm-like micelles facilitate the intestinal mucus diffusion and drug accumulation for enhancing colorectal cancer therapy

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chinese Chemical Letters 2024年第6期35卷 427-432页

作者： Yihan Zhou Duo Gao Yaying Wang Li Liang Qingyu Zhang Wenwen Han Jie Wang Chunliu Zhu Xinxin Zhang Yong Gan State Key Laboratory of Drug Research and center of Pharmaceutics Shanghai Institute of Materia MedicaChinese Academy of SciencesShanghai 201203China School of chinese materia medica Nanjing University of Chinese MedicineNanjing 210023China University of chinese Academy of Sciences Beijing 100049China NMPA Key Laboratory for quality Research and Evaluation of Pharmaceutical Excipients National Institutes for Food and Drug ControlBeijing 100050China School of Pharmacy Shanghai University of Traditional Chinese MedicineShanghai 201203China

Local delivery of nanoparticles holds promise for colorectal cancer(CRC)***,the presence of the mucus layer on the epithelium poses a significant challenge to drug delivery,thereby adversely affecting treatment *** is crucial to develop efficient drug delivery carriers that can effectively overcome mucus barriers to treat colorectal ***,we utilized poly(1,4-butadiene)-b-poly(ethylene oxide)polymers to prepare four distinct geometries of polymeric micelles,namely linear micelles(LMs),worm-like micelles(WLMs),large spherical micelles(LSMs),and small spherical micelles(SSMs)to investigate the influence of shape effects on overcoming colonic mucosal *** found that the carriers exhibited diverse shapes while maintaining comparable physicochemical *** these,WLMs had an aspect ratio similar to segmented filamentous bacteria,which exhibited superior mucus penetration ability,leading to prolonged drug release kinetics and faster entry into epithelial cells compared to ***,rectally administrated 10-hydroxycamptothecin-loaded WLMs traversed the colorectal mucus in orthotopic CRC nude mice model,penetrated and accumulated within tumor tissue,and effectively aggregated within cancer cells,thereby inducing significantly robust antitumor outcomes in *** findings underscore the significance of shape design in overcoming colonic mucosal absorption barriers,offering a novel approach for the development of drug delivery carriers tailored for effective tumor therapy.

关键词： Worm-like micelles Mucus penetration Shape dependent Transmucosal delivery Colorectal cancer

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Altered Iron-Mediated Metabolic Homeostasis Governs the Efficacy and Toxicity of Tripterygium Glycosides Tablets Against Rheumatoid Arthritis

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Engineering 2024年第8期39卷 166-179页

作者： Zihe Ding Xiaoyue Wang Yi Zhang Jian Liu Lei Wan Tao Li Lin Chen Na Lin Yanqiong Zhang State Key Laboratory for quality Ensurance and Sustainable Use of Dao-di Herbs Institute of Chinese Materia MedicaChina Academy of Chinese Medical SciencesBeijing 100700China The First Affiliated Hospital of Anhui University of chinese Medicine Hefei 230038China

Rheumatoid arthritis(RA),a globally increasing autoimmune disorder,is associated with increased disability rates due to the disruption of iron *** glycoside tablets(TGTs),a Tripterygium wilfordii Hook.f.(TwHF)-based therapy,exhibit satisfactory clinical efficacy for RA ***,drug-induced liver injury(DILI)remains a critical issue that hinders the clinical application of TGTs,and the molecular mechanisms underlying the efficacy and toxicity of TGTs in RA have not been fully *** address this problem,we integrated clinical multi-omics data associated with the anti-RA efficacy and DILI of TGTs with the chemical and target profiling of TGTs to perform a systematic network ***,we identified effective and toxic targets following experimental validation in a collagen-induced arthritis(CIA)mouse *** different transcriptome–protein–metabolite profiles distinguishing patients with favorable TGTs responses from those with poor outcomes were ***,the clinical efficacy and DILI of TGTs against RA were associated with metabolic homeostasis between iron and bone and between iron and lipids,***,the signal transducer and activator of transcription 3(STAT3)–hepcidin(HAMP)/lipocalin 2(LCN2)–tartrate-resis tant acid phosphatase type 5(ACP5)and STAT3–HAMP–acyl-CoA synthetase long-chain family member 4(ACSL4)–lysophosphatidylcholine acyltransferase 3(LPCAT3)axes were identified as key drivers of the efficacy and toxicity of *** play dual roles in ameliorating CIA-induced pathology and in inducing hepatic dysfunction,disruption of lipid metabolism,and hepatic lipid ***,TGTs effectively reversed“iron–bone”disruptions in the inflamed joint tissues of CIA mice by inhibiting the STAT3–HAMP/LCN2–ACP5 axis,subsequently leading to“iron–lipid”disturbances in the liver tissues via modulation of the STAT3–HAMP–ACSL4–LPCAT3 *** bidirectional validatio

关键词： Tripterygium glycosides tablets Rheumatoid arthritis Iron metabolism Clinical efficacy Drug-induced liver injury Clinical multi-omics data analysis

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Study on the four Qi of Pfaffia glomerata based on the metabolomics technology and comparison of Dangshen(Radix Codonopsis) in the equivalent substitution prescription

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Journal of Traditional chinese Medicine 2024年第4期44卷 713-721页

作者： SONG Zhenguang YANG Bin WANG Fei YAN Dongmei ZHOU Xiaoqing HUANG Liping GAO Xuemei LI Bin HUANG Luqi Academician Workstation Jiangxi University of Chinese Medicine State Key Laboratory of Characteristic chinese Medicine Resources in Southwest China School of PharmacyChengdu University of Traditional Chinese Medicine National Resource center for chinese materia medica Chinese Academy of Chinese Medical Sciences(CACMS)

OBJECTIVE: To explore the four Qi of Pfaffia glomerata(PG) and endow this foreign folk herb with the properties of chinese medicine, make it chinese medicinal and localized, and could be used as a chinese medicine. METHODS: The normal group, six cold herb groups, six hot herb groups, six cool herb groups, PG prescription group(PGPG), and Dangshen(Radix Codonopsis) prescription group(CPPG) were prepared with corresponding concentrations of water extracts, these herb extracts were administered by gavage to SpragueDawley rats, and the 12 h urine at night on the 29th day of the SD rats in each group were collected, Liquid Chromatograph Mass Spectrometer system was used to analyze them, the best discriminant models for the medicinal properties of cold-hot and cold-cool were set up, so as to the medicinal properties of PGPG, CPPG and PG were predicted. Based on the Progenesis QI, Human Metabolome Database, Kyoto Encyclopedia of Genes and Genomes, MetaboAnalyst 5.0 database, we enriched metabolic pathway and classification mechanism of medicinal properties of cold-cool chinese herbs and the molecular mechanism of PG prescription. RESULTS: We established a best model of cold-hot herbal discrimination in the positive ion mode, then the probability that PGPG was predicted cold property was 88.9%. Furthermore, a model of cold-cool herbal discrimination was established, then the probability of PGPG containing the cool property was 77.8%. In addition, typical cold and cool herbs mainly affected nine biomarkers such as tyrosine-proline,(R)-3',7-Dihydroxy-2',4'-dimethoxyisoflavane in rats. The regulation trend of PGPG on markers was basically as same as the cool herbs and mainly involved in regulating the two pathways of cytochrome P450 and purine metabolism. CONCLUSION: The results showed PGPG had a cool medicinal property as same as CPPG, and the regulation trend of PGPG on markers was consistent with cool herbs. Therefore, the medicine properties PG and CP should be consistent,

关键词： Pfaffia glomerata equivalent substitution medicinal properties of chinese medicine metabolomics molecular mechanism

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Anti-inflammatory germacrane-type sesquiterpene lactones from Vernonia sylvatica

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chinese Journal of Natural Medicines 2024年第6期22卷 568-576页

作者： WANG Min LI Han HU Bintao TANG Chunping XU Hui KE Changqiang XIE Zuoquan YE Yang YAO Sheng State Key Laboratory of Drug Research&Natural Products Research center Shanghai Institute of Materia MedicaChinese Academy of SciencesShanghai 201203China University of chinese Academy of Sciences Beijing 100049China School of Life Science and Technology Shanghai Tech UniversityShanghai 201210China State Key Laboratory of Drug Research Shanghai Institute of Materia MedicaChinese Academy of SciencesShanghai 201203China Zhongshan Institute for Drug Discovery Shanghai Institute of Materia MedicaChinese Academy of SciencesZhongshan 528400China

Nine new germacranolides,sylvaticalides A−H(1-9),and three known analogues(10-12)were isolated from the aeri-al part of Vernonia *** structures were established using comprehensive spectroscopic analysis,including high-resolution electrospray ionization mass spectroscopy(HR-ESI-MS)and 1D and 2D nuclear magnetic resonance(NMR)*** absolute configurations were determined by X-ray diffraction *** anti-inflammatory activities of all isolated compounds were as-sessed by evaluating their inhibitory effects on the nuclear factor kappa B(NF-κB)pathway,which was activated by lipopolysacchar-ide(LPS)-stimulated human THP1-Dual cells,and the interferon-stimulated gene(ISG)pathway,activated by STING agonist MSA-2 in the same cell *** 1,2 and 6 showed inhibitory effects on the NF-κB and ISG signaling pathways,with IC_(50)values ranging from 4.12 to 10.57μmol·L^(−1).

关键词： Vernonia sylvatica Germacrane-type sesquiterpene lactone Sylvaticalides A−H Anti-inflammatory NF-κB path-way ISG pathway

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Molecular characterization and structure basis of a malonyltransferase with both substrate promiscuity and catalytic regiospecificity from Cistanche tubulosa

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Acta Pharmaceutica Sinica B 2024年第5期14卷 2333-2348页

作者： Xiao Liu Yuyu Liu Xiping Xu Wenqian Huang Yaru Yan Yingxia Wang Weisheng Tian Ting Mo Xiaoxue Cui Jun Li She-Po Shi Pengfei Tu Modern Research center for Traditional chinese Medicine Beijing Research Institute of Chinese MedicineBeijing University of Chinese MedicineBeijing 100029China Modern Research center for Traditional chinese Medicine School of Chinese Materia MedicaBeijing University of Chinese MedicineBeijing 100029China

Enzymatic malonylation of natural glycosides provides a promising alternative method for drug-like malonylated glycosides ***,the catalytic potential and structural basis of plant malonyltransferase are far from being fully *** work identified a new malonyltransferase CtMaT1 from Cistanche *** displayed unprecedented mono-and/or di-malonylation activity toward diverse glucosides with different aglycons.A“one-pot”system by CtMaT1 and a malonyl-CoA synthetase was established to biosynthesize nine new malonylated *** investigations revealed that CtMaT1 possesses an adequately spacious acyl-acceptor pocket capable of accommodating diverse ***,it recognizes malonyl-CoA through strong electrotactic and hydrogen ***/MM calculation revealed the H167-mediated SN2 reaction mechanism of CtMaT1,while dynamic simulations detected the formation of stable hydrogen bonds between the glucose-6-OH group and H167,resulting in its high malonylation *** energy profiles of two isomeric glycosides highlighted lower reaction energy barriers towards glucoside substrates,emphasizing CtMaT1's preference for ***,a mutant CtMaT1H36A with notably increased di-malonylation activity was *** underlying molecular mechanism was illuminated through MM/GBSA binding free energy *** study significantly advances the understanding of plant acyltransferases from both functional and protein structural perspectives,while also providing a versatile tool for enzymatic malonylation applications in pharmacology.

关键词： Plant acyltransferase Malonyltransferase Malonylated glycosides Enzymatic catalysis Enzyme promiscuity

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The Effect and Mechanism of Fructus lycii on Improvement of Exercise Fatigue Using a Network Pharmacological Approach with in vitro Experimental Verification

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Biomedical and Environmental Sciences 2024年第1期37卷 42-53页

作者： JI Xiao Ning LIU Zhao Ping ZHANG Chao Zheng CHEN Min LIANG Jiang LU Jiang ZHANG Lei National Resource center for chinese materia medica China Academy of Chinese Medical SciencesBeijing 100700China China National center for Food Safety Risk Assessment Beijing 100022China chinese center for Disease Control and Prevention Beijing 102206China

Objective This study aimed to investigate the effect and underlying mechanism of Fructus lycii in improving exercise *** A network pharmacological approach was used to explore potential mechanisms of action of Fructus *** muscle C2C12 cells and immunofluorescence were employed to verify the effect and mechanism of the representative components in Fructus lycii predicted by network pharmacological *** Six potential active components,namely quercetin,β-sitosterol,stigmasterol,7-Omethylluteolin-6-C-beta-glucoside_qt,atropine,and glycitein,were identified to have potency in improving exercise fatigue via multiple pathways,such as the PI3K-Akt,neuroactive ligand-receptor interaction,IL-17,TNF,and MAPK signaling *** immunofluorescence results indicated that quercetin,a significant active component in Fructus lycii,increased the mean staining area of 2-NBDG,TMRM,and MitoTracker,and decreased the area of CellRox compared to the ***,the protein expression levels of p-38 MAPK,p-MAPK,p-JNK,p-PI3K,and p-AKT markedly increased after quercetin *** Fructus lycii might alleviate exercise fatigue through multiple components and *** these,quercetin appears to improve exercise fatigue by enhancing energy metabolism and reducing oxidative *** PI3K-AKT and MAPK signaling pathways also appear to play a role in this process.

关键词： Fructus lycii Exercise fatigue Network pharmacology

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