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Artemisia argyi extract subfraction exerts an antifungal effect against dermatophytes by disrupting mitochondrial morphology and function

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Chinese Journal of Natural Medicines 2024年第1期22卷 47-61页

作者： CHEN Le ZHU Yunyun GUO Chaowei GUO Yujie ZHAO Lu MIAO Yuhuan DU Hongzhi liu dahui College of Pharmacy Hubei University of Chinese MedicineWuhan 430065China National Resource Center for Chinese Materia Medica China Academy of Chinese Medical SciencesBeijing 100700China College of Pharmacy Nanjing University of Chinese MedicineNanjing 210023China

Artemisia argyi(***),a plant with a longstanding history as a raw material for traditional medicine and functional diets in Asia,has been used traditionally to bathe and soak feet for its disinfectant and itch-relieving *** its widespread use,scientific evidence validating the antifungal efficacy of *** water extract(AAWE)against dermatophytes,particularly Trichophyton rubrum,Trichophyton mentagrophytes,and Microsporum gypseum,remains *** study aimed to substantiate the scientific basis of the folkloric use of *** by evaluating the antifungal effects and the underlying molecular mechanisms of its active subfraction against *** results indicated that AAWE exhibited excellent antifungal effects against the three aforementioned dermatophyte *** subfraction AAWE6,isolated using D101 macroporous resin,emerged as the most potent *** minimum inhibitory concentrations(MICs)of AAWE6 against ***,***,and *** were 312.5,312.5,and 625μg·mL−1,*** electron microscopy(TEM)results and assays of enzymes linked to cell wall integrity and cell membrane function indicated that AAWE6 could penetrate the external protective barrier of ***,creating breaches(“small holes”),and disrupt the internal mitochondrial structure(“granary”).Furthermore,transcriptome data,quantitative real-time PCR(RT-qPCR),and biochemical assays corroborated the severe disruption of mitochondrial function,evidenced by inhibited tricarboxylic acid(TCA)cycle and energy ***,chemical characterization and molecular docking analyses identified flavonoids,primarily eupatilin(131.16±4.52 mg·g^(−1))and jaceosidin(4.17±0.18 mg·g^(−1)),as the active components of *** conclusion,the subfraction AAWE6 from *** exerts antifungal effects against dermatophytes by disrupting mitochondrial morphology and *** research validates the traditional use of *** and provides scient

关键词： Artemisia argyi Dermatophyte Antifungal activity Mitochondrial structure Mitochondrial function Transcriptome analysis

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Artemisia argyi extract subfraction exerts an antifungal effect against dermatophytes by disrupting mitochondrial morphology and function

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Chinese Journal of Natural Medicines 2024年第01期 47-61页

作者： CHEN Le ZHU Yunyun GUO Chaowei GUO Yujie ZHAO Lu MIAO Yuhuan DU Hongzhi liu dahui College of Pharmacy Hubei University of Chinese Medicine College of Pharmacy Nanjing University of Chinese Medicine National Resource Center for Chinese Materia Medica China Academy of Chinese Medical Sciences

Artemisia argyi（A. argyi）, a plant with a longstanding history as a raw material for traditional medicine and functional diets in Asia, has been used traditionally to bathe and soak feet for its disinfectant and itch-relieving properties. Despite its widespread use, scientific evidence validating the antifungal efficacy of A. argyi water extract（AAWE） against dermatophytes, particularly Trichophyton rubrum, Trichophyton mentagrophytes, and Microsporum gypseum, remains limited. This study aimed to substantiate the scientific basis of the folkloric use of A. argyi by evaluating the antifungal effects and the underlying molecular mechanisms of its active subfraction against dermatophytes. The results indicated that AAWE exhibited excellent antifungal effects against the three aforementioned dermatophyte species. The subfraction AAWE6, isolated using D101 macroporous resin, emerged as the most potent subfraction. The minimum inhibitory concentrations（MICs） of AAWE6 against T. rubrum, M. gypseum, and T. mentagrophytes were 312.5,312.5, and 625 μg·m L-1, respectively. Transmission electron microscopy（TEM） results and assays of enzymes linked to cell wall integrity and cell membrane function indicated that AAWE6 could penetrate the external protective barrier of T. rubrum, creating breaches（“small holes”）, and disrupt the internal mitochondrial structure（“granary”）. Furthermore, transcriptome data, quantitative real-time PCR（RT-q PCR）, and biochemical assays corroborated the severe disruption of mitochondrial function, evidenced by inhibited tricarboxylic acid（TCA） cycle and energy metabolism. Additionally, chemical characterization and molecular docking analyses identified flavonoids, primarily eupatilin(131.16 ± 4.52 mg·g-1) and jaceosidin(4.17 ± 0.18 mg·g-1), as the active components of AAWE6. In conclusion, the subfraction AAWE6 from A. argyi exerts antifungal effects against dermatophytes by disrupting mitochondrial morphology and function. This research validates the

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基于GBS简化基因组技术的蕲艾遗传多样性分析

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中国实验方剂学杂志 2024年第18期30卷 171-177页

作者：陈昌婕肖闯马钰洋苗玉焕刘大会湖北中医药大学药学院武汉430065 湖北时珍实验室武汉430065

目的:探究45份艾种质资源的遗传关系,揭示其遗传变异特点。方法:基于基因分型(GBS)的简化基因组技术对45份资源进行了单核苷酸多态性(SNP)位点挖掘,并利用SNP标记进行了主成分分析、系统发育分析、群体遗传结构分析和遗传变异分析。结果... 详细信息

目的:探究45份艾种质资源的遗传关系,揭示其遗传变异特点。方法:基于基因分型(GBS)的简化基因组技术对45份资源进行了单核苷酸多态性(SNP)位点挖掘,并利用SNP标记进行了主成分分析、系统发育分析、群体遗传结构分析和遗传变异分析。结果:共获得111.91 Gb数据,测序结果的Q20和Q30分别为96.39%和90.33%,平均GC含量为39.37%,clean reads与参考基因组的比对率为70.24%~98.97%,共获得22 399个Indel和170 539个SNP位点,其中第10对染色体上的变异位点最多;主成分分析、聚类分析和遗传多样性分析表明,45份资源可以被分为3个类群,类群Ⅰ包含的3份资源均来源于蕲春县,第Ⅱ类群资源均为野生种,类群Ⅲ包含31份种质,来源最为复杂;同时,这45份种质可分为3亚类,包含来源于3个祖先的遗传信息,说明不同种源的艾遗传组成比较复杂,尤其是来源于湖北省蕲春县的种质。结论:该研究可为蕲艾的新品种选育、特异性SNP标记的开发、艾的亲缘关系研究提供理论支撑。

关键词：蕲艾基因分型(GBS) 单核苷酸多态性(SNP)标记遗传多样性分析聚类分析

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Estimating Design Loads with Environmental Contour Approach Using Copulas for an Offshore Jacket Platform

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Journal of Ocean University of China 2020年第5期19卷 1029-1041页

作者： ZHAO Yuliang liu dahui DONG Sheng College of Engineering Ocean University of ChinaQingdao 266100China CIMC Offshore Engineering Institute Co. Ltd.Yantai 264670China

Jacket-type offshore platforms are widely used for oil, gas field, and energy development in shallow water. The design of a jacket structure is highly dependent on target environmental variables. This study focuses on a strategy to estimate design loads for offshore jacket structures based on an environmental contour approach. In addition to the popular conditional distribution model, various classes of bivariate copulas are adopted to construct joint distributions of environmental variables. Analytical formulations of environmental contours based on various models are presented and discussed in this study. The design loads are examined by dynamic response analysis of jacket platform. Results suggest that the conditional model is not recommended for use in estimating design loads in sampling locations due to poor fitting results. Independent copula produces conservative design loads and the extreme response obtained using the conditional model are smaller than those determined by copulas. The suitability of a model for contour construction varies with the origin of wave data. This study provides a reference for the design load estimation of jacket structures and offers an alternative procedure to determine the design criteria for offshore structures.

关键词： design loads jacket platform joint probability distribution conditional model copula theory environmental contour method

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艾与7个近缘种形态及挥发性成分的比较研究

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植物科学学报 2024年第4期42卷 509-518页

作者：陈昌婕苗玉焕马钰洋肖闯刘大会湖北中医药大学药学院武汉430065 湖北时珍实验室武汉430065

采用目视鉴定和气相色谱仪-质谱联用(GC-MS)技术,从形态和挥发性成分方面比较艾(Artemisia argyi Lé*** Van.)和其他7个近缘种,并利用主成分分析(PCA)与聚类分析进行系统评价。结果显示,艾的植株形态与近缘种有明显的差异,具有植株高... 详细信息

采用目视鉴定和气相色谱仪-质谱联用(GC-MS)技术,从形态和挥发性成分方面比较艾(Artemisia argyi Lé*** Van.)和其他7个近缘种,并利用主成分分析(PCA)与聚类分析进行系统评价。结果显示,艾的植株形态与近缘种有明显的差异,具有植株高大、香气明显、叶厚而柔韧、茎秆被短白毛且有明显纵棱纹等特点;从挥发性成分中鉴定出28种共有成分和28种特征成分,通过PCA进一步筛选出17个差异代谢物,利用聚类分析可将各物种彼此区分。本研究结果可为艾及其近缘种的鉴定提供参考。

关键词：艾蒿属形态特征挥发性成分物种鉴定

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整合代谢组学和网络药理学探究蕲艾的安全性与毒理学机制

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中草药 2024年第10期55卷 3331-3344页

作者：陈乐汪喻巧朱芸芸徐文丽杜鸿志刘大会湖北中医药大学中药资源中心湖北武汉430065 湖北中医药大学湖北时珍实验室湖北武汉430065 南京中医药大学江苏省中药资源产业化过程协同创新中心中药资源产业化与方剂创新药物国家地方联合工程研究中心国家中医药管理局中药资源循环利用重点研究室江苏南京210023

目的基于代谢组学和网络药理学分析相结合的方法探究蕲艾Artemisia argyi的安全性与毒理学机制。方法采用气相色谱-质谱(gas chromatography-mass spectrometry,GC-MS)和超高效液相色谱串联四极杆飞行时间质谱(ultra performance liquid... 详细信息

目的基于代谢组学和网络药理学分析相结合的方法探究蕲艾Artemisia argyi的安全性与毒理学机制。方法采用气相色谱-质谱(gas chromatography-mass spectrometry,GC-MS)和超高效液相色谱串联四极杆飞行时间质谱(ultra performance liquid chromatography coupled to tandem quadrupole time-of-flight mass spectrometry,UPLC-Q-TOF-MS)技术分析蕲艾挥发油组分(essential oil from ***,AAEO)、石油醚组分、醋酸乙酯组分、正丁醇组分和水组分的化学组成;利用KM小鼠连续7 d给药评价AAEO和4个非挥发性组分的安全性;代谢组学技术检测AAEO干预前后肝脏内源性代谢物的变化;网络药理学分析AAEO肝毒性的潜在成分和作用靶点;整合代谢组学和网络药理学并构建“代谢物-反应-酶-基因”相互作用网络揭示AAEO肝毒性的毒理学机制。结果共鉴定出AAEO中39个成分,占挥发油含量的89.30%;从4个非挥发性组分中共鉴定出34个成分。与对照组比较,AAEO显著增加小鼠肝脏指数(P<0.05、0.01),上调肝脏丙氨酸氨基转移酶(alanine aminotransferase,ALT)和天冬氨酸氨基转移酶(aspartate aminotransferase,AST)的活性(P<0.01),并损伤肝脏组织病理结构呈现出明显肝毒性。代谢组学结果显示给予AAEO后肝脏的17个代谢物水平发生显著变化,包含9种氨基酸,主要涉及苯丙氨酸、酪氨酸和色氨酸生物合成,丙氨酸、天冬氨酸和谷氨酸代谢等途径;网络药理学分析提示樟脑、侧柏酮、石竹素、(−)-宁酮等10个成分是AAEO中潜在的肝毒性物质;整合代谢组学和网络药理学分析筛选出苯丙氨酸羟化酶(phenylalanine hydroxylase,PAH)为AAEO肝毒性的关键靶点,且PAH mRNA和蛋白表达在AAEO高、低剂量组均显著降低(P<0.05、0.01),揭示AAEO通过下调PAH表达抑制酪氨酸生物合成产生肝毒性。分子对接结果显示10个潜在毒性物质与PAH结合能均小于−20.00 kJ/mol。结论结合代谢组学和网络药理学阐明了蕲艾的毒性组分、可能的毒性物质及毒理学机制,为蕲艾产业的发展和临床应用提供了依据。

关键词：蕲艾安全性代谢组学网络药理学苯丙氨酸羟化酶挥发油樟脑侧柏酮石竹素 (−)-宁酮

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Data quantity governance for machine learning in materials science

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National Science Review 2023年第7期10卷 234-250页

作者： Yue liu Zhengwei Yang Xinxin Zou Shuchang Ma dahui liu Maxim Avdeev Siqi Shi School of Computer Engineering and Science Shanghai University Shanghai Engineering Research Center of Intelligent Computing System Australian Nuclear Science and Technology Organisation School of Chemistry The University of Sydney State Key Laboratory of Advanced Special Steel School of Materials Science and Engineering Shanghai University Materials Genome Institute Shanghai University

Data-driven machine learning(ML) is widely employed in the analysis of materials structure-activity relationships,performance optimization and materials design due to its superior ability to reveal latent data patterns and make accurate ***,because of the laborious process of materials data acquisition,ML models encounter the issue of the mismatch between a high dimension of feature space and a small sample size(for traditional ML models) or the mismatch between model parameters and sample size(for deep-learning models),usually resulting in terrible ***,we review the efforts for tackling this issue via feature reduction,sample augmentation and specific ML approaches,and show that the balance between the number of samples and features or model parameters should attract great attention during data quantity *** this,we propose a synergistic data quantity governance flow with the incorporation of materials domain *** summarizing the approaches to incorporating materials domain knowledge into the process of ML,we provide examples of incorporating domain knowledge into governance schemes to demonstrate the advantages of the approach and *** work paves the way for obtaining the required high-quality data to accelerate materials design and discovery based on ML.

关键词： machine learning data governance data quantity materials science

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基于“辨状论质”综合评价指数的拳参药材规格等级标准研究

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中华中医药学刊 2024年第9期42卷 240-245,I0049页

作者：郭超伟徐文丽徐荣陈乐詹志来刘大会杜鸿志湖北中医药大学药学院中药资源与中药化学湖北省重点实验室湖北武汉430065 中国中医科学院中药资源中心道地药材国家重点实验室培育基地北京100700

针对市场拳参只有统货规格,基于辩证论质法,建立拳参商品规格等级标准。首先,对24批拳参外观性状和数量指标进行测定。同时,检测浸出物、总酚酸、没食子酸三个内在成分,并对拳参抗氧化药理活性进行评价。随后,为了探究可能作为拳参药材... 详细信息

针对市场拳参只有统货规格,基于辩证论质法,建立拳参商品规格等级标准。首先,对24批拳参外观性状和数量指标进行测定。同时,检测浸出物、总酚酸、没食子酸三个内在成分,并对拳参抗氧化药理活性进行评价。随后,为了探究可能作为拳参药材规格等级的参数,分析单个外观指标与内在质量指标相关性;并采用信息熵赋权法对内在质量指标整体进行综合评分,进一步地分析内在质量指标综合评分与外观性状的相关性。最后,运用描述统计分析、主成分分析、方差分析确定性状指标的重要度。内在指标综合评分、总酚酸含量与长度值1、最粗直径、单个质量、L*、b*呈极显著正相关;浸出物与长度值1、L*呈极显著正相关。抗氧化能力与长度值1、最粗直径、单个质量、L*、b*呈极显著正相关。筛选得到最粗直径、单个质量、百克个数三个重要性状指标,制定拳参商品规格等级分为统货、选货,统货断面颜色偏暗,呈棕褐色,直径在0.83.0 cm;选货断面颜色鲜亮,偏黄,分为2等,一等品拳参最粗直径在1.8 cm以上,单个质量6.9 g以上,百克个数16个以内,综合评分≥64.63;二等品拳参最粗直径1.5 cm以上,单个质量3.8 g以上,百克个数33个以内,综合评分≥35.74。研究证实了本草记载的科学性,即个大、断面浅棕色为佳,制定了拳参商品规格等级标准,利于其市场环境和质量控制,确保临床用药的稳定性和有效性。

关键词：拳参外观性状内在质量信息熵赋权法辨状论质

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Domain knowledge discovery from abstracts of scientific literature on Nickel-based single crystal superalloys

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Science China(Technological Sciences) 2023年第6期66卷 1815-1830页

作者： liu Yue DING Lin YANG ZhengWei GE XianYuan liu dahui liu Wei YU Tao AVDEEV Maxim SHI SiQi School of Computer Engineering and Science Shanghai UniversityShanghai 200444China Shanghai Engineering Research Center of Intelligent Computing System Shanghai 200444China State Key Laboratory of Advanced Special Steel&Shanghai Key Laboratory of Advanced Ferrometallurgy&School of Materials Science and Engineering Shanghai UniversityShanghai 200444China Materials Genome Institute Shanghai UniversityShanghai 200444China Institute of Functional Materials Central Iron&Steel Research InstituteBeijing 100081China Australian Nuclear Science and Technology Organisation Locked Bag 2001Kirrawee DC NSW 2232Australia School of Chemistry The University of SydneySydney 2006Australia Zhejiang Laboratory Hangzhou 311100China

Despite the huge accumulation of scientific literature,it is inefficient and laborious to manually search it for useful information to investigate structure-activity ***,we propose an efficient text-mining framework for the discovery of credible and valuable domain knowledge from abstracts of scientific literature focusing on Nickel-based single crystal ***,the credibility of abstracts is quantified in terms of source timeliness,publication authority and author’s academic ***,eight entity types and domain dictionaries describing Nickel-based single crystal superalloys are predefined to realize the named entity recognition from the abstracts,achieving an accuracy of 85.10%.Thirdly,by formulating 12 naming rules for the alloy brands derived from the recognized entities,we extract the target entities and refine them as domain knowledge through the credibility *** this,we also map out the academic cooperative“Author-Literature-Institute”network,characterize the generations of Nickel-based single crystal superalloys,as well as obtain the fractions of the most important chemical elements in *** extracted rich and diverse knowledge of Nickel-based single crystal superalloys provides important insights toward understanding the structure-activity relationships for Nickel-based single crystal superalloys and is expected to accelerate the design and discovery of novel superalloys.

关键词： Nickel-based single crystal superalloys text mining named entity recognition credibility analysis domain knowledge

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Generative artificial intelligence and its applications in materials science:Current situation and future perspectives

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Journal of Materiomics 2023年第4期9卷 798-816页

作者： Yue liu Zhengwei Yang Zhenyao Yu Zitu liu dahui liu Hailong Lin Mingqing Li Shuchang Ma Maxim Avdeev Siqi Shi School of Computer Engineering and Science Shanghai UniversityShanghai200444China State Key Laboratory of Advanced Special Steel School of Materials Science and EngineeringShanghai UniversityShanghai200444China Materials Genome Institute Shanghai UniversityShanghai200444China Shanghai Engineering Research Center of Intelligent Computing System Shanghai200444China Australian Nuclear Science and Technology Organisation Sydney2232Australia School of Chemistry The University of SydneySydney2006Australia

Generative Artificial Intelligence(GAI)is attracting the increasing attention of materials community for its excellent capability of generating required *** the introduction of Prompt paradigm and reinforcement learning from human feedback(RLHF),GAI shifts from the task-specific to general pattern gradually,enabling to tackle multiple complicated tasks involved in resolving the structure-activity ***,we review the development status of GAI comprehensively and analyze pros and cons of various generative models in the view of *** applications of task-specific generative models involving materials inverse design and data augmentation are also *** ChatGPT as an example,we explore the potential applications of general GAI in generating multiple materials content,solving differential equation as well as querying materials ***,we summarize six challenges encountered for the use of GAI in materials science and provide the corresponding *** work paves the way for providing effective and explainable materials data generation and analysis approaches to accelerate the materials research and development.

关键词： Machine learning Artificial intelligence Generative artificial intelligence Materials science Novel materials discovery Deep learning

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