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生物素蛋白连接酶与抑制剂作用的分子模拟及结合能分析

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生物素蛋白连接酶与抑制剂作用的分子模拟及结合能分析

2019中国化学会第十五届全国计算（机）化学学术会议

作者：贺艳斌 kwang Jun Lee Andrew D.Abell Jingxian Yu 长治医学院药学系 ARC Centre of Excellence for Nanoscale BioPhotonics (CNBP) Department of Chemistry School of Physical Sciences The University of Adelaide

生物素蛋白连接酶(biotin protein ligase, BPL)是一种很有前景的抗生素开发靶点,其抑制剂对临床重要的病原菌如金黄色葡萄球菌和结核分枝杆菌均有疗效。为了找寻对金黄色葡萄球菌有特异选择性,而对人源BPL没有抑制作用的药物分子,人们... 详细信息

生物素蛋白连接酶(biotin protein ligase, BPL)是一种很有前景的抗生素开发靶点,其抑制剂对临床重要的病原菌如金黄色葡萄球菌和结核分枝杆菌均有疗效。为了找寻对金黄色葡萄球菌有特异选择性,而对人源BPL没有抑制作用的药物分子,人们进行了许多努力并报道了系列潜在的PBL抑制剂1。本文从前期研究中选择了7种Ki值从0.065?m到33?m以上(对应从化合物1到7)的代表性抑制剂分子1-3(见图1),利用Amber 17.0软件包中的Sander程序进行了分子动力学模拟4。根据PBL与抑制剂相互作用的平衡模拟数据,使用Qm/mm-GBSA方法分析了两者的结合能(?G)。结果发现,随着这7种化合物的Ki值不断增大,PBL与抑制剂的结合能也相应呈现了增大的趋势(见图1),并且在约-73 kcal/mol时抑制活性出现了明显的拐点,同时结合能和抑制活性之间也存在?G(kcal/mol)=2.86ln(Ki(?m))-73.74的线性关系,线性相关系数为0.9798。此外,其余已报道化合物的Ki值和?G也基本在这一规律上下波动。这充分说明,当结合能低于-73.74kcal/mol以下时,这一化合物往往具有好的抑制活性,反之,这一抑制剂的活性将较差,不能成为有效的药物候选分子。因此,这一结论为PBL抑制剂的筛选及进一步设计和改造新的抑制剂提供了理论指导。

关键词：生物素蛋白连接酶分子动力学结合能抑制剂

来源： cnki会议评论

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CmP过滤技术的进展(英文)

电子工业专用设备 2004年第6期33卷 26-35页

作者： Rakesh K. Singh Chintan Patel Gregg Conner hee Jun Yang Tim Towle mykrolis Corporation 129 Concord Road Billerica MA 01821 USAMykrolis Corporation 129 Concord Road Billerica MA 01821 USAMykrolis Corporation 129 Concord Road Billerica MA 01821 USAMykrolis Corporation 129 Concord Road Billerica MA 01821 USAMykrolis Corporation 129 Concord Road Billerica MA 01821 USA

叙述了新一代CmP浆料的过滤工艺和方法。低比重和极小平均粒子尺寸的二氧化硅、氧化铝及氧化铈磨料在这些浆料中要求严格地控制在0.5μm,甚至对平均工作粒影响最小的更小粒子(例如0.03～0.2μm)以内。目前CmP浆料大量生产的加工目标将... 详细信息

叙述了新一代CmP浆料的过滤工艺和方法。低比重和极小平均粒子尺寸的二氧化硅、氧化铝及氧化铈磨料在这些浆料中要求严格地控制在0.5μm,甚至对平均工作粒影响最小的更小粒子(例如0.03～0.2μm)以内。目前CmP浆料大量生产的加工目标将积累的大于0.56及1.01μm的大颗粒减少了90%,在一次通过或现场使要求如此高的隔离过滤。根据浆料的特性能够采用的过滤方法如分级筛选密度、多薄层法、深褶媒质以及薄膜过滤法。CmP浆料过滤器的有效设计必须考虑到浆料磨损类型和成分、基本化学特性、LPCS、平均粒子尺寸分布、固体比重、粘性、磨料沉积速率、所需的粒子滞留、△P、流速稳定性和期望的过滤器寿命。由于磨料中相同的过滤器媒质性能根据浆料中磨料和添加剂的不同可能有很大的差别,新浆料过滤的最佳参数选顶实质上仍然保持了以实验为根据的方法。根据实验室表示特性、现场性能测试和过滤后的使用评价的数据,可以用作过滤最佳参数选定。由这些测试的典型结果现实,更新的氧化铈和氧化铝以及固有的二氧化硅CmP浆料的过滤有利于大颗粒的控制。

关键词： CHP浆料粒子尺寸控制浆料过滤

Reduced graphene oxide-grafted bovine serum albumin/bredigite nanocomposites with high mechanical properties and excellent osteogenic bioactivity for bone tissue engineering

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Bio-Design and manufacturing 2021年第2期4卷 243-257页

作者： Esfandyar Askari mohammad Rasouli Seyedeh F.Darghiasi Seyed m.Naghib Yasser Zare Kyong Y.Rhee Nanotechnology Department School of Advanced TechnologiesIran University of Science and Technology(IUST)P.O.Box 16846-13114TehranIran Biomaterials and Tissue Engineering Research Group Department of Interdisciplinary TechnologiesBreast Cancer Research CenterMotamed Cancer InstituteACECRTehranIran Department of mechanical Engineering College of EngineeringKyung Hee UniversityYongin 446-701Republic of Korea

The optimization of the scaffolds to provide a suitable matrix and accelerate the regeneration process is vital for bone tissue ***,poor mechanical and biological characteristics remain the primary challenges that must be *** example,although bredigite(Br)has shown great potential for application in bone tissue engineering,it easily fails in *** the present work,these challenges are addressed by reinforcing the Br matrix with nanosheets of graphene oxide(rGO)that have been reduced by bovine serum albumin(BSA)in order to enhance the mechanical properties and biological *** reduction of graphene oxide by BSA improves the water stability of the nanosheets and provides an electrostatic interaction between theBSA-rGO nanosheets and theBr *** high thermal conductivity of theBSA-rGO nanosheets decreases the porosity of the Br by transferring heat to the core of the ***,the addition of BSA-rGO nanosheets into the Br matrix enhances the adhesion of G-292 cells on the surface of the *** findings suggest that the tablet consisting of BSA-rGO-reinforced Br has encouraging potential for application in bone tissue engineering.

关键词： Bovine serum albumin(BSA) Reduced graphene oxide(rGO) Bredigite mechanical properties Bone tissue engineering

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从粤英基频比较看港式英语声调性质

语言学论丛 2016年第2期 257-276页

作者：黄良喜梁源香港浸会大学香港教育大学

港式英语的音节可能具备的调型包括：高（H）、中（m）、低（L）三种，分别与港式粤声调的阴平[55]、阴去[33]以及阳去[22]、阳平[21]相对应。本文探讨港式英语这三个调型的性质和来源。通过提取录音基频，我们比较了港式英语和港式粤... 详细信息

港式英语的音节可能具备的调型包括：高（H）、中（m）、低（L）三种，分别与港式粤声调的阴平[55]、阴去[33]以及阳去[22]、阳平[21]相对应。本文探讨港式英语这三个调型的性质和来源。通过提取录音基频，我们比较了港式英语和港式粤语声调的资料，发现（1）H与阴平[55]一致；（2）L比阳平[21]明显要低；（3）m与阴去[33]比较接近，与阳去[22]较疏远。由于港式英语只有H是词调、L只分布在韵律句末、而m只允许出现在词首，本文因此提出：港式英语仅在词的层面上移植了粤语阴平调，但在作为节律单位边际标记的调值上则有自己的一套。

关键词：香港粤语英语声调基频

Rapid building damage assessment system using mobile phone technology

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Earthquake Engineering and Engineering Vibration 2014年第3期13卷 519-533页

作者： G.P.Cimellaro G.Scura C.S.Renschler A.m.Reinhorn H.U.Kim Department of Structural & Geotechnical Engineering (DISTR) Politecnico di Torino Corso Ducadegli Abruzzi 24 10129 Turin Italy Department of Geography University at Buffalo 116 Wilkeson Quad Amherst NY 14261 USA Department of Civil Structural and Environmental Engineering University at Buffalo Buffalo NY 14260-4300 USA College of Politics and Economics Kyung Hee University Seoul 130-701 Korea

One com.on scenario during disasters such as earthquakes is that the activity of damage field reconnaissance on site is not well-coordinated. For example in Italy the damage assessment of structures after an earthquake is managed from the Italian Emergency Authority, using printed forms （AeDES） which are filled by experts on site generating a lot of confusion in filling and transferring the forms to the Disaster management Operative Center. Because of this, the paper explores the viability of using mobile communication technologies （smart phones） and the Web to develop response systems that would aid communities after a major disaster, providing channels for allowing residents and responders ofuploading and distributing information, related to structural damages coordinating the damage field reconnaissance. A mobile application that can be run by residents on smart phones has been developed, to give an initial damage evaluation of the area, which is going to be very useful when resources （e.g. the number of experts is limited）. The mobile application has been tested for the first time during 2012 Emilia earthquake to enhance the emergency response, showing the efficiency of the proposed method in statistical terms comparing the proposed procedure with the standard procedure.

关键词： resilience damage assessment smart phones field reconnaissance emergency management system community resilience disaster recovery

应用甲酰四氢叶酸钙使5-Fu增效的舌癌化疗

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临床口腔医学杂志 1999年第2期15卷 79-80页

作者：林毅欧子民邝海广西医科大学附属口腔医院

为了研究甲酰四氢叶酸钙使５—Ｆｕ增效对舌癌化疗的效果，作者从１９９６年开始应用甲酰四氢叶酸钙（ＣＦ—Ｃａ）使５—Ｆｕ增效对舌癌化疗共３２例。ＴＮＭ分类，Ⅰ期４例，Ⅱ期１５例，Ⅲ期１１例，Ⅳ期２例。方法：第１～５天５—... 详细信息

为了研究甲酰四氢叶酸钙使５—Ｆｕ增效对舌癌化疗的效果，作者从１９９６年开始应用甲酰四氢叶酸钙（ＣＦ—Ｃａ）使５—Ｆｕ增效对舌癌化疗共３２例。ＴＮＭ分类，Ⅰ期４例，Ⅱ期１５例，Ⅲ期１１例，Ⅳ期２例。方法：第１～５天５—Ｆｕ６００～７００ｍｇ／ｍ２。舌动脉灌注，同时ＣＦ—Ｃａ６０～７０ｍｇ／ｍ２静脉滴注；第六天水化；第七天顺铂（ＣＤＤＰ）８０～９０ｍｇ／ｍ２静脉点滴。结果：２８天评价疗效，ＣＲ６例，ＰＲ１９例，总有效率为７８％。结论：该方案疗效高，没有特别的副作用，完全适合舌癌的化疗。本文还就ＣＦ～Ｃａ使５—Ｆｕ增效的机理进行了论述。

关键词：舌癌甲酰甲氢叶酸钙药物疗法治疗

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牛、羊扩张莫氏絛虫的发育史及其流行学研究

厦门大学学报(自然科学版) 1975年第2期 91-125页

作者：林宇光何玉成

扩张莫氏绦虫monjczia expansa(Rudolphi,1810)是牛羊重要的寄生绦虫,特别对犊牛和羔羊产生严重的病害并有致命的危险。当虫体大量寄生一定肠管部位时,引起宿主肠堵塞,肠套迭,肠纽结和肠破裂。虫体大量的代谢产物常使宿主产生内中毒(ent... 详细信息

扩张莫氏绦虫monjczia expansa(Rudolphi,1810)是牛羊重要的寄生绦虫,特别对犊牛和羔羊产生严重的病害并有致命的危险。当虫体大量寄生一定肠管部位时,引起宿主肠堵塞,肠套迭,肠纽结和肠破裂。虫体大量的代谢产物常使宿主产生内中毒(enterotoxaemia),导致牺畜发育迟缓、贫血,减低宿主对各种有害因素的抵抗力,

关键词：人工感染率自然感染中间宿主中间寄主囊尾虫病流行学发育史

在各种疾病及外科手术过程中嗜伊紅白血球數字变化对診断及預后的意义

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上医学报 1959年第6期 545-552页

作者：鄺安坤上海第二医学院附属广慈医院内科

在某些急性疾病中,嗜伊紅白血球显著减少,甚至完全消失,而在急性时期过去后,又漸漸重新出現,这种变化是首先由Lams氏于1907年所指出的,嗜伊紅白血球的升降有一定規律,因此可以作为疾病预后良好与否的指針。一般认为人体抵抗疾病有賴于... 详细信息

在某些急性疾病中,嗜伊紅白血球显著减少,甚至完全消失,而在急性时期过去后,又漸漸重新出現,这种变化是首先由Lams氏于1907年所指出的,嗜伊紅白血球的升降有一定規律,因此可以作为疾病预后良好与否的指針。一般认为人体抵抗疾病有賴于腎上腺皮貭的潜能,而嗜伊紅白血球减低測验(Thom氏測验)是用作估計腎上腺皮貭功能的一种迅速而簡单的方法。在燙伤、伤寒、心脏病方面以及外科手术过程

关键词：白血球广慈医院白细胞立方毫米外科手术病例疾病

C<sub>16</sub>Saturated Fatty Acid Induced Autophagy in A549 Cells through Topoisomerase I Inhibition

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Food and Nutrition Sciences 2012年第9期3卷 1220-1227页

作者： Sandeep Karna Won Bong Lim Ji Sun Kim Sang Woo Kim Hui Zheng Kum Hue Bae min Sung Cho hee Kyun Oh Ok Su Kim Hong Ran Choi Ok Joon Kim Department of Oral & maxillofacial Surgery Chonnam National University Dental Hospital Bug-Gu Gwangju Korea Department of Oral Pathology School of Dentistry Chonnam National University Bug-Gu Gwangju Korea Department of Periodontology School of Dentistry Chonnam National University Bug-Gu Gwangju Korea

C16 saturated fatty acid (Palmitic acid) is one of the most com.on dietary fatty acids which played an important role in the cellular biological functions. Palmitic acid (PA) was tested for potential inhibition of DNA topoisomerase I (topo I) and it exhibited inhibitory activity in the nanomolar range. Treatment of lung adenocarcinoma cell line A549 with PA resulted in a decrease in cell viability in a concentration-dependent manner, and PA showed cytotoxicity with an IC50 value of 150 μm. DNA fragmentation assay and caspase activity indicated that PA does not induce apoptotic cell death in A549 cells. Finally, we found that PA was able to cause an increase in autophagic flux in a time-dependent manner, evidenced by the accumulation of LC3 through monodansylcadaverine (mDC) staining. more importantly, inhibition of autophagy by blocking autophagosome formation via the inhibition of type III Phosphatidylinositol 3-kinases (PI-3K), by 3-methyladenine (3-mA) was able to effectively suppress PA-induced autophagy. We showed that inhibition of autophagy sensitized the cells signal to PA-induced apoptosis, suggesting the pro-survival function of autophagy induced by PA. Taken together, results from this study reveal that PA as a topo I inhibitor induced autophagic cell death in A549 cells.

关键词： Palmitic Acid (PA) Topoisomerase I monodansylcadaverine (mDC) 3-methyladenine (3-mA) Autophagy