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Study on the interaction between volatile oil components and skin lipids based on molecular docking techniques

Digital Chinese Medicine 2024年第2期7卷 148-159页

作者： REN Weishuo WULAN Tuya dai xingxing ZHANG Yingying JIA Mingyue FENG Minfang SHI Xinyuan School of Chinese Materia Medica Beijing University of Chinese MedicineBeijing 102488China Key Laboratory for Production Process Control and Quality Evaluation of Traditional Chinese Medicine Beijing Municipal Science&Technology CommissionBeijing 102488China School of Life Sciences Beijing University of Chinese MedicineBeijing 100029China

Objective To analyze the interactions between different structural types of volatile oil compo-nents(VOCs)and skin lipid molecules;and investigate the mechanism of volatile oil in Chi-nese materia medica(VOCMM)as penetration *** In this study;210 different structural types of VOCs were selected from the VOCMM penetration enhancer database;and the molecular docking experiments were conducted with three main lipid molecules of skin:ceramide 2(CER2);cholesterol(CHL);and free fatty acid(FFA).Each VOC was docked individually with each lipid *** analysis was used to explore the relationship between the binding energy of VOCs and their molecular *** specific pathogen-free(SPF)Sprague Dawley(SD)rats were randomly divided in-to Control;Nootkatone;and 3-Butylidenephthalide groups for in vitro percutaneous experi-ments;with three rats in each *** donor pool solutions were 3%gastrodin;3%gas-trodin+3%nootkatone;and 3%gastrodin+3%3-butylidenephthalide;*** pen-etration enhancing effects of VOCs with higher binding energy were evaluated by comparing the 12-hour cumulative percutaneous absorption of gastrodin(Q12;µg/cm²).Results(i)Most of the VOCs were non-hydrogen bonded to the hydrophobic parts of CHL and FFA;and hydrogen bonded to the head group of *** them;sesquiterpene ox-ides showed the most pronounced binding affinity to *** VOCs with 2-4 rings(in-cluding carbon rings;benzene rings;and heterocycles)demonstrated stronger binding affini-ty for three skin lipid molecules compared with the VOCs without intramolecular rings(P<0.01).(ii)According to the cluster analysis;most of the VOCs that bond well to CER2 had 2-3 intramolecular *** non-oxygenated VOCs were bonded to CER2 in a hydrophobic *** oxygenated VOCs were mostly bonded to CER2 by hydrogen bonding.(iii)The results of Franz diffusion cell experiment showed that the Q12 of Control group was 260.60±25.09µg/cm2;and the transdermal absorption o

关键词： Chinese materia medica Volatile oil Stratum corneum lipids Transdermal penetration-enhancing effects Molecular docking Ceramide 2(CER2) Penetration enhancers

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Dissipative Particle Dynamics Study on Platycodin's Solubilization Enhancing Effect Towards Five Drug Components

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Chemical Research in Chinese Universities 2019年第1期35卷 65-70页

作者： WU Zhimin DING Haiou YANG Chang GUO Shujuan dai xingxing SHI Xinyuan Traditional Chinese Medicine Institute Beijing University of Chinese Medicine Beijing 100029P.R.China Beijing Key Laboratory for Production Process Control and Quality Evaluation of Traditional Chinese Medicine Beijing Municipal Science &Technology Commission Beijing 100029P.R.China

In this study,a dissipative particle dynamics mehtod was used to study the solubilization enhancing effect of platycodin towards 5 different drug *** factors were mainly considered,including the ,XlogP value of drug components and the sugar chain length of *** a result,it was found that there was an optimal drug XlogP value for the solubilization enhancing effect of platycodin,and it was different between the drug's own XlogP value and the optimal drug XlogP value of platycodin that determines the solubilization enhancing effect.

关键词： Platycodin Dissipative particle dynamics Solubilization enhancing effect XlogP

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线上线下混合式教学在中药炮制学课程建设的应用

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中国中医药现代远程教育 2024年第17期22卷 30-32页

作者：谭鹏杜红张佳戴幸星李向日李飞北京中医药大学中药学院北京100102

新时代背景下,以轻新课堂为主要线上教学平台,探索线上线下混合式教学模式在中药炮制学课程建设中的应用。作为一门专业课,中药炮制学课程有很强的综合性和实践性,需要学生充分发挥自主能动性。针对中药炮制学课程线下教学存在的问题,... 详细信息

新时代背景下,以轻新课堂为主要线上教学平台,探索线上线下混合式教学模式在中药炮制学课程建设中的应用。作为一门专业课,中药炮制学课程有很强的综合性和实践性,需要学生充分发挥自主能动性。针对中药炮制学课程线下教学存在的问题,将线上线下教学方式有机融合,提高学生的参与度;充分利用线上平台优势,开展预习、测验、提问等各教学环节,还可以方便地进行评价和反馈,激发学生学习热情,拓宽学习情境,使学生得到更好的指导。综合对比不同班级的成绩等,结果表明线上线下混合式教学能充分发挥线上和线下教学的优势,将二者有机融合,可以提高学生学习兴趣,激发学生学习热情,提高教学效果,保证教学质量。

关键词：线上线下混合式教学中药炮制学教学模式教学效果

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Effects of acid mine drainage on photochemical and biological degradation of dissolved organic matter in karst river water

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Journal of Environmental Sciences 2024年第1期135卷 26-38页

作者： Linwei Li xingxing Cao Chujie Bu Pan Wu Biao Tian Yongheng dai Yeye Ren College of Resources and Environmental Engineering Guizhou UniversityGuiyang 550025China Key Laboratory of Karst Georesources and Environment Ministry of EducationGuizhou UniversityGuiyang 550025China Guizhou Karst Environmental Ecosystems Observation and Research Station Ministry of EducationGuizhou UniversityGuiyang 550025China

Dissolved organic matter(DOM)can be removed or transformed by photochemical and biological processes,producing the negative effect of transforming organic carbon into inorganic carbon,which plays a vital role in the karst carbon ***,acid mine drainage(AMD)will affect this process,so the degradation of DOM in karst river water(KRW)needs to be studied in this *** this study,to reveal the evolution processes of DOM under photochemical and biological conditions in AMD-impacted KRW,AMD and KRW were mixed in different ratios under conditions of visible light irradiation(VL),biodegradation(BD),ultraviolet irradiation(UV)and ultraviolet irradiation+biodegradation(UV+BD).The average DOC concentrations in samples after mixing AMD and KRW in different proportions decreased significantly(by 23%)in UV+BD,which was 1.2–1.4 times higher than under the other conditions and would lead to a significant release of inorganic *** analysis of the fluorescence parameters via parallel factor analysis(PARAFAC)revealed that the DOM fluorescence components in AMD comprised mainly protein-like substances derived from autochthonous components,while the DOM fluorescence components in KRW were mainly humic-like substances with both autochthonous and allochthonous ***,AMD could promote both the photochemical and biological degradation of DOM in karst receiving streams,resulting in the conversion of DOC to inorganic *** results showed that the synergistic effects of UV+BD and AMD accelerated the degradation of DOM and the release of inorganic carbon in KRW,thus affecting the stability of the karst carbon cycle.

关键词： Acid mine drainage Dissolved organic matter Karst river water Photochemical degradation Biological degradation

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A multiscale study of the penetrationenhancing mechanism of menthol

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Journal of Traditional Chinese Medical Sciences 2019年第4期6卷 347-354页

作者： Liping Chen Lina Ma Shufang Yang Xiaowen Wu xingxing dai Shifeng Wang Xinyuan Shi School of Chinese Materia Medica Beijing University of Chinese MedicineBeijing 102488China Key Laboratory for Production Process Control and Quality Evaluation of Traditional Chinese Medicine Beijing Municipal Science&Technology CommissionBeijing 100029China Department of Molecular Cellular and Developmental BiologyUniversity of ColoradoBoulderCO 80309USA

Objective:Transdermal drug delivery systems represent a critical focus in the pharmaceutics field;however,their use is limited by the fact that many drugs usually pass through the skin with low *** is a common penetration enhancer because of its high penetration-enhancing efficiency and *** research aimed to reveal the penetrationenhancing mechanisms of menthol via a multiscale ***:First,the interaction of menthol with the stratum corneum was studied using vertical Franz diffusion cells obtained from the abdominal skin of rats as a ***,the skin samples were observed via transmission electron ***,the interaction of different concentrations of menthol with a mixed lipid model of the stratum corneum was investigated via molecular dynamics simulation using the GROMOS 54A7 force field on a microcosmic ***:At concentrations of 3.5%or lower,menthol changed the original structure of the stratum corneum to varying degrees,which increased its fluidity and facilitated the permeation and storage of *** increased the fluidity of the stratum corneum mainly via two ***,menthol had strong hydrogen-bonding capability,and it could compete for the lipidelipid hydrogen bonding sites,thereby weakening the stability of the hydrogenbonding network connecting the skin *** addition,menthol had strong affinity for cholesterol,probably due to their similar molecular structures,suggesting that the incorporation of menthol would increase the fluidity of the lipid membrane similarly to ***:The penetration-enhancing mechanism of menthol was explained using in vitro and molecular dynamics simulation *** findings may advance the basic research of transdermal drug delivery systems and facilitate the discoveries of novel penetration enhancers.

关键词： Menthol Molecular dynamics simulations Permeability

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矢量电子地图在线更新方法研究

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杭州师范大学学报（自然科学版） 2024年第5期23卷 480-486页

作者：倪慧珠陈彬姜陆炯戴星星谢静静徐舒畅浙江省测绘科学技术研究院时空大数据所浙江杭州311100 杭州师范大学信息科学与技术学院浙江杭州311121

以“天地图·浙江”为研究对象,研究矢量电子地图数据的在线更新技术.使用Mapbox矢量瓦片技术提升大规模矢量数据的渲染效率,利用Redis缓存在高存取量方面的优势实现矢量瓦片的高效调度,基于矢量数据节点捕捉技术提高要素在线编辑的效率... 详细信息

以“天地图·浙江”为研究对象,研究矢量电子地图数据的在线更新技术.使用Mapbox矢量瓦片技术提升大规模矢量数据的渲染效率,利用Redis缓存在高存取量方面的优势实现矢量瓦片的高效调度,基于矢量数据节点捕捉技术提高要素在线编辑的效率,利用Rocket MQ消息队列保障多并发环境下的系统稳定性,研发了电子地图在线更新模块.以浙江省某县级市作为试点地区进行要素更新实践,验证了电子地图在线更新技术方法的高效性.

关键词：矢量电子地图在线更新 Mapbox矢量瓦片 Redis 消息队列

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沸石分子筛固化挥发油制备工艺研究及载药沸石性能评价

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环球中医药 2024年第1期17卷 31-35页

作者：岑帅彭鑫慧石艳双戴幸星李智勋田玉婷冯敏芳史新元北京中医药大学 100700

目的对沸石分子筛固化中药挥发油的制备工艺进行筛选,并对其性能进行评价,探讨沸石分子筛用于挥发油固化的可行性。方法根据载药效果优选沸石分子筛负载挥发油的制备工艺及药辅比;采用扫描电镜分析沸石分子筛及载药沸石的形态;考察挥发... 详细信息

目的对沸石分子筛固化中药挥发油的制备工艺进行筛选,并对其性能进行评价,探讨沸石分子筛用于挥发油固化的可行性。方法根据载药效果优选沸石分子筛负载挥发油的制备工艺及药辅比;采用扫描电镜分析沸石分子筛及载药沸石的形态;考察挥发油及载药沸石在高温条件下的损失率,评价其稳定性;最后考察不同药辅比载药沸石在30℃、湿度75%环境中的释放情况。结果采用研磨法制备载药沸石简单快速,沸石分子筛固化挥发油的最佳比例为1∶1.75。扫描电镜结果表明沸石分子筛粒径为2~6μm,研磨并未改变沸石分子筛的形态。在高温条件下,沸石分子筛可提高挥发油中有效成分的稳定性,减缓挥发油的挥发。载药沸石的药辅比越大,即沸石分子筛比例越小,沸石分子筛固化挥发油的效果越好,挥发速率越慢。结论沸石分子筛可以吸附固化挥发油,且载药沸石的制备工艺简单,能有效提高挥发油的稳定性,不同药辅比的载药沸石释放速率的不同可满足不同应用场景的需求,具有良好的发展前景。

关键词：沸石分子筛挥发油固化吸附载体多孔材料释放速率稳定性

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Molecular dynamics simulation studies of transmembrane transport of chemical components in Chinese herbs and the function of platycodin D in a biological membrane

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Journal of Traditional Chinese Medical Sciences 2017年第2期4卷 174-183页

作者： Shufang Yang Haiou Ding Ran Wang xingxing dai Xinyuan Shi Yanjiang Qiao School of Chinese Materia Medica Beijing University of Chinese MedicineBeijing 102488China School of Traditional Chinese Medicine Capital Medical UniversityBeijing 100069China

Objective:To study the transmembrane transport of chemical components of Chinese herbs and to explore the function of platycodin D (PD) on ***:Interaction between PD and the dipalmitoylphosphatidylcholine (DPPC) bilayer was reproduced by molecular dynamics simulation with the Martini force field.A model validation and methodological study were first performed,and were based on simulation investigations of transmembrane transport for three herbal compounds with distinct hydrophilic ***:PD increased the mobility of the DPPC bilayer since its aglycone strongly interacted with the hydrophobic layer,which broke the structure of the gate layer,and weakened the ordered performance of hydrophobic ***:The Martini force field was successfully applied to the study of the interaction between herbal compounds and a biological *** combining the dynamics equilibrium morphology,the distribution of drugs inside and outside the biomembrane,and the interaction sites of drugs on the DPPC bilayer,factors influencing transmembrane transport of drugs were elucidated and the function of platycodin D in a biological membrane was reproduced.

关键词： Platycodin D Biomembrane fluidity Molecular dynamics simulations Dipalmitoyl-phosphatidylcholine bilayer Transmembrane transport

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汪建民应用推拿手法联合针刺治疗神经根型颈椎病临床经验

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中国民间疗法 2020年第15期28卷 19-20页

作者：戴星星南京中医药大学江苏南京210023

神经根型颈椎病指颈椎和椎间盘退行性改变及其继发性病理改变所致的以神经根受压引起相应神经分布区疼痛为主要临床表现的总称。该文总结汪建民在临床中应用推拿手法联合针刺治疗神经根型颈椎病的经验。

关键词：神经根型颈椎病推拿手法针刺汪建民

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人参皂苷Ro胶束化影响因素的介观模拟研究

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世界科学技术-中医药现代化 2012年第4期14卷 1767-1772页

作者：戴幸星王宇光史新元乔延江首都医科大学中医药学院北京100069 北京中医药大学中药学院北京100102

为研究中药制剂过程中不同因素对人参皂苷Ro胶束化的影响,指导中药难溶性成分增溶,本文采用介观动力学方法(MesoDyn),考察Ro的临界胶束浓度(CMC)及聚集形态随温度、难溶性药物柴胡皂苷a(SSa)的浓度及体系盐强度的变化。结果表明,常温条... 详细信息

为研究中药制剂过程中不同因素对人参皂苷Ro胶束化的影响,指导中药难溶性成分增溶,本文采用介观动力学方法(MesoDyn),考察Ro的临界胶束浓度(CMC)及聚集形态随温度、难溶性药物柴胡皂苷a(SSa)的浓度及体系盐强度的变化。结果表明,常温条件下Ro的CMC约为1.29%(V/V);随着温度升高,CMC升高,胶束形成时间延长,不利于Ro胶束形成;难溶性药物SSa可在水溶液中先聚集成核,促进Ro的聚集,从而使其CMC随SSa浓度的增加而显著降低;体系盐强度对Ro的CMC无显著影响。

关键词：介观模拟人参皂苷Ro增溶临界胶束浓度

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