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Discovery of Human HMG-Coa Reductase Inhibitors Using Structure-Based Pharmacophore Modeling Combined with Molecular Dynamics Simulation Methodologies 利用基于结构的药效团模型结合分子动力学模拟方法发现人类HMG-Coa还原酶抑制剂
Minky Son, Chanin Park, Ayoung Baek, Shalini John, Keun Woo Lee
3-hydroxy-3-methylglutaryl coenzyme A reductase (HMGR) catalyzes the conversion of HMG-CoA to mevalonate using NADPH and the enzyme is involved in rate-controlling step of mevalonate. Inhibition of HMGR is considered as effective way to lower cholesterol levels so it is drug target to treat hypercholesterolemia, major risk factor of cardiovascular disease. To discover novel HMGR inhibitor, we performed structure-based pharmacophore modeling combined with molecular dynamics (MD) simulation. Four HMGR inhibitors were used for MD simulation and representative structure of each simulation were selected by clustering analysis. Four structure-based pharmacophore models were generated using the representative structure. The generated models were validated used in virtual screening to find novel scaffolds for inhibiting HMGR. The screened compounds were filtered by applying drug-like properties and used in molecular docking. Finally, four hit compounds were obtained and these complexes were refined using energy minimization. These compounds might be potential leads to design novel HMGR inhibitor. Keywords—Anti-hypercholesterolemia drug, HMGR inhibitor, Molecular dynamics simulation, Structure-based pharmacophore modeling.
3-羟基-3-甲基戊二酰辅酶A还原酶(HMGR)利用NADPH催化HMG-CoA转化为甲羟戊二酸,并参与甲羟戊二酸的速率控制步骤。抑制HMGR被认为是降低胆固醇水平的有效途径,是治疗心血管疾病主要危险因素高胆固醇血症的药物靶点。为了发现新的HMGR抑制剂,我们将基于结构的药效团模型与分子动力学(MD)模拟相结合。采用4种HMGR抑制剂进行MD模拟,通过聚类分析选择每种模拟的代表性结构。利用代表性结构生成了4个基于结构的药效团模型。生成的模型在虚拟筛选中得到验证,用于寻找抑制HMGR的新型支架。利用类药物性质对筛选的化合物进行筛选,并将其应用于分子对接。最后得到了四种合适的配合物,并利用能量最小化法对这些配合物进行了细化。这些化合物可能是设计新型HMGR抑制剂的潜在线索。关键词:抗高胆固醇血症药物,HMGR抑制剂,分子动力学模拟,基于结构的药效团模型
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引用次数: 0
Development and Assessment of Measuring/Rehabilitation Device for Myelopathy Patients with Lower Extremity Function 脊髓病患者下肢功能测量/康复装置的研制与评估
Hironobu Murayama, Shohei Shimizu, Masakazu Ohnuki, H. Mihara, T. Kanada
Disordered function of maniphalanx and difficulty with ambulation will occur insofar as a human has a failure in the spinal marrow. Cervical spondylotic myelopathy as one of the myelopathy emanates from not only external factors but also increased age. In addition, the diacrisis is difficult since cervical spondylotic myelopathy is evaluated by a doctor’s neurological remark and imaging findings. As a quantitative method for measuring the degree of disability, hand-operated triangle step test (for short, TST) has formulated. In this research, a full automatic triangle step counter apparatus is designed and developed to measure the degree of disability in an accurate fashion according to the principle of TST. The step counter apparatus whose shape is a low triangle pole displays the number of stepping upon each corner. Furthermore, the apparatus has two modes of operation. Namely, one is for measuring the degree of disability and the other for rehabilitation exercise. In terms of usefulness, clinical practice should be executed before too long.
当人的脊髓发生衰竭时,指骨功能紊乱和行走困难就会发生。脊髓型颈椎病作为脊髓病的一种,除了外部因素外,还与年龄的增长有关。此外,诊断是困难的,因为脊髓型颈椎病是由医生的神经学评论和影像学结果来评估的。手持式三角台阶试验(简称TST)是一种定量测量残疾程度的方法。本研究根据TST的原理,设计并研制了一种全自动三角计步器,可以准确地测量残疾程度。步数计装置,其形状为低三角杆,显示每个角上的步数。此外,该装置有两种操作模式。即一种是衡量残疾程度,另一种是康复训练。就有用性而言,应尽快进行临床实践。
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引用次数: 0
Variant Polymorphisms Of Gst And Xrcc Genes And The Early Risk Of Age Associated Disease In Kazakhstan 哈萨克斯坦Gst和Xrcc基因的变异多态性与年龄相关疾病的早期风险
Z. Berkimbayeva, A. Mansharipova, E. Khussainova, L. Djansugurova
It is believed that DNA damaging toxic metabolites contributes to the development of different pathological conditions. To prevent harmful influence of toxic agents, cells developed number of protecting mechanisms, such as enzymatic reaction of detoxification of reactive metabolites and repair of DNA damage. The aim of the study was to examine the association between polymorphism of GSTT1/GSTM1 and XRCC1/3 genes and coronary artery disease (CAD) incidence. To examine a polymorphism of these genes in CAD susceptibility in patients and controls, PCR based genotyping assay was performed. For GST genes, frequency of GSTM1 null genotype among CAD affected group was significantly increased than in control group (P 0.1). We found that neither XRCC1 Arg399Gln nor XRCC3 Thr241Met were associated with CAD risk. Obtained data suggests that GSTM1 null genotype carriers are more susceptible to CAD development.
人们认为DNA破坏毒性代谢物有助于不同病理条件的发展。为了防止有毒物质的有害影响,细胞发展了许多保护机制,如酶促反应的解毒活性代谢物和修复DNA损伤。本研究的目的是研究GSTT1/GSTM1和XRCC1/3基因多态性与冠状动脉疾病(CAD)发病率之间的关系。为了检测这些基因在患者和对照组CAD易感性中的多态性,我们进行了基于PCR的基因分型分析。对于GST基因,CAD影响组GSTM1零基因型频率显著高于对照组(p0.1)。我们发现XRCC1 Arg399Gln和XRCC3 Thr241Met都与CAD风险无关。获得的数据表明,GSTM1零基因型携带者更容易患CAD。
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引用次数: 0
An Automatic Sleep Spindle Detector based on WT, STFT and WMSD 基于小波变换、STFT和WMSD的睡眠纺锤波自动检测器
José Esteves da Costa, M. Ortigueira, A. Batista, T. Paiva
Sleep spindles are the most interesting hallmark of stage 2 sleep EEG. Their accurate identification in a polysomnographic signal is essential for sleep professionals to help them mark Stage 2 sleep. Sleep Spindles are also promising objective indicators for neurodegenerative disorders. Visual spindle scoring however is a tedious workload. In this paper three different approaches are used for the automatic detection of sleep spindles: Short Time Fourier Transform, Wavelet Transform and Wave Morphology for Spindle Detection. In order to improve the results, a combination of the three detectors is presented and comparison with human expert scorers is performed. The best performance is obtained with a combination of the three algorithms which resulted in a sensitivity and specificity of 94% when compared to human expert scorers.
睡眠纺锤波是第二阶段睡眠脑电图最有趣的标志。他们在多导睡眠图信号中的准确识别对睡眠专业人员来说至关重要,可以帮助他们标记第二阶段睡眠。睡眠纺锤波也是神经退行性疾病的客观指标。然而,视觉主轴评分是一项繁琐的工作。本文采用短时傅里叶变换、小波变换和波形态学三种方法对睡眠纺锤体进行自动检测。为了改进结果,提出了三种检测器的组合,并与人类专家评分器进行了比较。与人类专家评分者相比,三种算法的组合获得了最佳性能,其灵敏度和特异性为94%。
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引用次数: 13
The Cytotoxic Effect of PM 701 and its Fractions on Cell Proliferation of Breast Cancer Cells, McF7 pm701及其组分对乳腺癌细胞McF7增殖的细胞毒作用
F. Khorshid
Breast cancer is the most common malignancy in the world among women. Many therapies have been designed to treat this disease. Mamectomy, chemotherapy and radiotherapy are still the main therapies of breast cancer. However, the results were unsatisfactory and still far from the ideal treatment. PM 701is a natural product, has anticancer activity. The bioactive fraction PMF and subfraction PMFK had been isolated from PM701. PM 701 and its fractions were proved to have a cytotoxic properties against different cancer cell lines. This article is directed for the further examination of lyophilized PM701 and its active fractions on the growth of breast cancer cells (MCF-7). PM 701, PMF or PMFK were adding to the cultural medium, where MCF-7 is incubated. PM 701, PMF or PMFK were able to inhibit significantly the proliferation of MCF-7 cells, Moreover these new agents were proved to induce apoptosis of the breast cancer cells; through its direct effect on the nuclei. Keywords—Anticancer agent, breast carcinoma, MCF-7 cell line, PM 701
乳腺癌是世界上女性中最常见的恶性肿瘤。已经设计了许多疗法来治疗这种疾病。乳房切除术、化疗和放疗仍然是乳腺癌的主要治疗方法。然而,结果并不令人满意,离理想的治疗还有很长的路要走。pm701是一种天然产物,具有抗癌活性。从PM701中分离得到生物活性组分PMF和亚组分PMFK。pm701及其组分对不同的肿瘤细胞系具有细胞毒性。本文旨在进一步探讨冻干PM701及其活性组分对乳腺癌细胞(MCF-7)生长的影响。将pm701, PMF或PMFK加入培养液中,MCF-7在培养液中孵育。pm701、PMF或PMFK均能显著抑制MCF-7细胞的增殖,并能诱导乳腺癌细胞凋亡;通过它对原子核的直接作用。关键词:抗癌药物,乳腺癌,MCF-7细胞系,pm701
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引用次数: 14
A Tubular Electrode for Radiofrequency Ablation Therapy 一种用于射频消融治疗的管状电极
C. Antunes, T. Almeida, N. Raposeiro, B. Gonçalves, Paulo Almeida, A. Antunes
In the last two decades radiofrequency ablation (RFA) has been considered a promising medical procedure for the treatment of primary and secondary malignancies. However, the needle-based electrodes so far developed for this kind of treatment are not suitable for the thermal ablation of tumors located in hollow organs like esophagus, colon or bile duct. In this work a tubular electrode solution is presented. Numerical and experimental analyses were performed to characterize the volume of the lesion induced. Results show that this kind of electrode is a feasible solution and numerical simulation might provide a tool for planning RFA procedure with some accuracy.
在过去的二十年中,射频消融术(RFA)被认为是治疗原发性和继发性恶性肿瘤的一种很有前途的医疗方法。然而,目前开发的用于此类治疗的针基电极并不适用于位于食管、结肠、胆管等中空器官的肿瘤热消融。本文提出了一种管状电极溶液。数值和实验分析进行表征病变的体积。结果表明,这种电极是一种可行的解决方案,数值模拟可以为一定精度的RFA工艺规划提供工具。
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引用次数: 5
A Novel Method Based on Monte Carlo for Simulation of Variable Resolution X-ray CT Scanner: Measurement of System Presampling MTF 一种基于蒙特卡罗的变分辨率x射线CT模拟新方法:系统预采样MTF的测量
Hossein ARABI, A. K. Asl
The purpose of this work is measurement of thesystem presampling MTF of a variable resolution x-ray (VRX) CTscanner. In this paper, we used the parameters of an actual VRX CTscanner for simulation and study of effect of different focal spot sizeson system presampling MTF by Monte Carlo method (GATEsimulation software). Focal spot size of 0.6 mm limited the spatialresolution of the system to 5.5 cy/mm at incident angles of below 17ofor cell#1. By focal spot size of 0.3 mm the spatial resolutionincreased up to 11 cy/mm and the limiting effect of focal spot sizeappeared at incident angles of below 9o. The focal spot size of 0.3mm could improve the spatial resolution to some extent but becauseof magnification non-uniformity, there is a 10 cy/mm differencebetween spatial resolution of cell#1 and cell#256. The focal spot sizeof 0.1 mm acted as an ideal point source for this system. The spatialresolution increased to more than 35 cy/mm and at all incident anglesthe spatial resolution was a function of incident angle. By the wayfocal spot size of 0.1 mm minimized the effect of magnification nonuniformity.
本工作的目的是测量变分辨率x射线(VRX) ct扫描仪的系统预采样MTF。本文利用实际VRX CTscanner的参数进行仿真,研究了不同焦斑大小对系统预采样MTF的影响。焦斑尺寸为0.6 mm,限制了系统在入射角低于170度时的空间分辨率为5.5 cy/mm。当焦斑尺寸为0.3 mm时,空间分辨率提高到11 cy/mm,在入射角小于90°时,焦斑尺寸的限制效应出现。0.3mm的焦斑尺寸可以在一定程度上提高空间分辨率,但由于放大倍率的不均匀性,1号单元与256号单元的空间分辨率相差10 cy/mm。0.1 mm的焦斑尺寸作为该系统的理想点源。空间分辨率增加到35 cy/mm以上,在所有入射角下,空间分辨率都是入射角的函数。通过该方法,焦点光斑尺寸为0.1 mm,最大限度地减少了放大倍率不均匀性的影响。
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引用次数: 2
Preoperative to Intraoperative Space Registration for Management of Head Injuries 颅脑损伤的术前至术中空间登记
M. Gooroochurn, M. Ovinis, D. Kerr, K. Bouazza-Marouf, M. Vloeberghs
A registration framework for image-guided robotic surgery is proposed for three emergency neurosurgical procedures, namely Intracranial Pressure (ICP) Monitoring, External Ventricular Drainage (EVD) and evacuation of a Chronic Subdural Haematoma (CSDH). The registration paradigm uses CT and white light as modalities. This paper presents two simulation studies for a preliminary evaluation of the registration protocol: (1) The loci of the Target Registration Error (TRE) in the patient's axial, coronal and sagittal views were simulated based on a Fiducial Localisation Error (FLE) of 5 mm and (2) Simulation of the actual framework using projected views from a surface rendered CT model to represent white light images of the patient. Craniofacial features were employed as the registration basis to map the CT space onto the simulated intraoperative space. Photogrammetry experiments on an artificial skull were also performed to benchmark the results obtained from the second simulation. The results of both simulations show that the proposed protocol can provide a 5mm accuracy for these neurosurgical procedures. Keywords—Image-guided Surgery, Multimodality Registration, Photogrammetry, Preoperative to Intraoperative Registration. I. INTRODUCTION HIS paper presents a registration framework designed to support image-guided solutions for three neurosurgical procedures that are routinely employed in the management of head injuries. Registration is a general term used to describe the alignment of two datasets, with respect to a reference coordinate system, with the aim of reducing the disparity between them; alternatively recovering that disparity may be the goal. A registration basis consists of features chosen that relate both datasets in terms of the disparity involved. The
针对颅内压(ICP)监测、脑室外引流(EVD)和慢性硬膜下血肿(CSDH)清除这三种紧急神经外科手术,提出了一种图像引导机器人手术的配准框架。注册范式使用CT和白光作为模态。本文提出了两个模拟研究,用于对配准方案进行初步评估:(1)基于5毫米的基准定位误差(FLE)模拟患者轴向、冠状和矢状视图中的目标配准误差(TRE)位点;(2)使用表面渲染CT模型的投影视图模拟实际框架,以表示患者的白光图像。颅面特征作为配准基础,将CT空间映射到模拟术中空间。在人造头骨上进行了摄影测量实验,以对第二次模拟得到的结果进行基准测试。模拟结果表明,所提出的方案可以为这些神经外科手术提供5mm的精度。关键词:影像引导手术,多模态配准,摄影测量,术前到术中配准他的论文提出了一个注册框架,旨在支持三种神经外科手术的图像引导解决方案,这些手术通常用于头部损伤的管理。配准是一个通用术语,用于描述两个数据集相对于参考坐标系的对齐,目的是减少它们之间的差异;或者,恢复这种差距可能是目标。配准基础由选择的特征组成,这些特征根据所涉及的差异将两个数据集联系起来。的
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引用次数: 3
En-Face Optical Coherence Tomography Combined With Fluorescence In Material Defects Investigations For Ceramic Fixed Partial Dentures 面光学相干层析结合荧光技术在陶瓷固定局部义齿材料缺陷研究中的应用
C. Sinescu, M. Negruțiu, M. Rominu, C. Haiduc, E. Petrescu, Marius Leretter, A. Podoleanu
Optical Coherence Tomography (OCT) combined with the Confocal Microscopy, as a noninvasive method, permits the determinations of materials defects in the ceramic layers depth. For this study 256 anterior and posterior metal and integral ceramic fixed partial dentures were used, made with Empress (Ivoclar), Wollceram and CAD/CAM (Wieland) technology. For each investigate area 350 slices were obtain and a 3D reconstruction was perform from each stuck. The Optical Coherent Tomography, as a noninvasive method, can be used as a control technique in integral ceramic technology, before placing those fixed partial dentures in the oral cavity. The purpose of this study is to evaluate the capability of En face Optical Coherence Tomography (OCT) combined with a fluorescent method in detection and analysis of possible material defects in metalceramic and integral ceramic fixed partial dentures. As a conclusion, it is important to have a non invasive method to investigate fixed partial prostheses before their insertion in the oral cavity in order to satisfy the high stress requirements and the esthetic function.
光学相干层析成像(OCT)与共聚焦显微镜相结合,作为一种非侵入性的方法,可以确定陶瓷层深度中的材料缺陷。本研究采用皇后(Ivoclar)、Wollceram和CAD/CAM (Wieland)技术制作的256个前后侧金属和整体陶瓷固定义齿。对于每个研究区域,获得350片切片,并对每个卡进行三维重建。光学相干断层扫描作为一种非侵入性的方法,可以作为整体陶瓷技术的控制技术,在口腔内放置固定局部义齿之前。本研究的目的是评估En face Optical Coherence Tomography (OCT)结合荧光方法检测和分析金属陶瓷和整体陶瓷固定局部义齿可能存在的材料缺陷的能力。因此,为了满足高应力要求和美观功能,在固定部分假体置入口腔前采用无创方法对其进行检查是非常重要的。
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引用次数: 0
Forward Simulation of a Parallel Hybrid Vehicle and Fuzzy Controller Design for Driving/Regenerative Propose 并联混合动力汽车正演仿真及驱动/再生模糊控制器设计
P. Naderi, A. Farhadi, S. Bathaee
One of the best ways for achievement of conventional vehicle changing to hybrid case is trustworthy simulation result and using of driving realities. For this object, in this paper, at first sevendegree-of-freedom dynamical model of vehicle will be shown. Then by using of statically model of engine, gear box, clutch, differential, electrical machine and battery, the hybrid automobile modeling will be down and forward simulation of vehicle for pedals to wheels power transformation will be obtained. Then by design of a fuzzy controller and using the proper rule base, fuel economy and regenerative braking will be marked. Finally a series of MATLAB/SIMULINK simulation results will be proved the effectiveness of proposed structure. Keywords—Hybrid, Driving, Fuzzy, Regeneration.
实现传统车辆向混合动力工况转换的最佳途径之一是可靠的仿真结果和对驾驶现实的利用。针对这一目标,本文首先将给出车辆的七自由度动力学模型。然后利用发动机、齿轮箱、离合器、差速器、电机和蓄电池的静态模型,对混合动力汽车进行下向建模和前向仿真,得到车辆踏板到车轮的动力转换。然后,通过设计模糊控制器,采用适当的规则库,对燃油经济性和再生制动进行标定。最后通过一系列MATLAB/SIMULINK仿真结果验证了所提结构的有效性。关键词:混合动力,驱动,模糊,再生。
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引用次数: 6
期刊
World Academy of Science, Engineering and Technology, International Journal of Medical, Health, Biomedical, Bioengineering and Pharmaceutical Engineering
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