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DFT Computations and Molecular Docking Studies of 3-(6-(3-aminophenyl)thiazolo[1,2,4]triazol-2-yl)-2H-chromen-2-one(ATTC) Molecule 3-(6-(3-氨基苯基)噻唑[1,2,4]三唑-2-基)- 2h - chromen2 -one(ATTC)分子的DFT计算及分子对接研究
Pub Date : 2022-12-29 DOI: 10.17350/hjse19030000286
Mehmet Bağlan, Kenan Gören, Ümit Yildiko
In this study, theoretic analyses were executed on the optimized geometric structure of 3-(6-(3-aminophenyl)thiazolo[3,2-b][1.2.4]triazol-2-yl)-2H-chromen-2-one (ATTC). The basis sets for these theoretical research were B3LYP/DGDZVP and B3LYP/6-311G(d,p). To determine the stability and molecular reactiveness of the molecule, energy range, the HOMO-LUMO energies, softhood (s), hardhood (η), electronic negativity (χ), and chemical potential (μ) characteristics were employed. The second array decay energy E(2) values of the molecule, which indicates the ATTC molecule’s the bioactivite, were determined with the native bond orbital (NBO) analysis. The ATTC molecule’s the reactive behavior is further studied using simulated the molecular electrostatic potential (MEP) surface’s calculations. The overall electron intensity and mulliken atomic charge distribution found by MEP area research gave proof that the molecule's reactive area existed. The ATTC molecule will continue to be a crucial therapeutic agent to Alzheimer disease’s the treatment Alzheimer disease thanks to molecular docking study. The highest binding affinity was observed as a docking score of -10,681 Kcal/mol.
本研究对3-(6-(3-氨基苯基)噻唑[3,2-b][1.2.4]三唑-2-基)- 2h - chromen2 -one (ATTC)的优化几何结构进行了理论分析。这些理论研究的基础集为B3LYP/DGDZVP和B3LYP/6-311G(d,p)。利用能谱、HOMO-LUMO能、软硬度(s)、硬度(η)、电子负性(χ)和化学势(μ)等特征来确定分子的稳定性和分子反应性。用天然键轨道(NBO)法测定了分子的第二阵列衰变能E(2)值,表征了ATTC分子的生物活性。通过模拟分子静电势(MEP)表面的计算,进一步研究了ATTC分子的反应行为。MEP区域研究得到的总电子强度和mulliken原子电荷分布证明了分子的反应区存在。随着分子对接研究的开展,ATTC分子将继续成为治疗阿尔茨海默病的重要药物。结合亲和性最高,对接评分为- 10681 Kcal/mol。
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引用次数: 0
Three Dimensional Vibration of an Isotropic Plate Enclosed in a Rigid Body 被刚体包围的各向同性板的三维振动
Pub Date : 2022-09-28 DOI: 10.17350/hjse19030000268
U. Gul, M. Aydogdu
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引用次数: 0
The Protective Effects of Sodium Pentaborate Tetrahydrate Against UVB-induced Apoptosis in Human Keratinocytes 四水五硼酸钠对uvb诱导的人角质形成细胞凋亡的保护作用
Pub Date : 2022-09-28 DOI: 10.17350/hjse19030000273
Ezgi Avşar Abdik
Ultraviolet radiation (UV) is an environmental carcinogen causing human skin cancer. Exposure of the skin to UV produces apoptotic keratinocytes called sunburn cells within the epidermis. Boron, an essential element for plants, has several biological properties, such as anti-cancer, anti-microbial, and anti-oxidant. In the present study, the possible protective effects of sodium pentaborate pentahydrate (SPT) against UVB-induced apoptosis in human keratinocyte cells, HaCaT, were investigated. They were treated with SPT at different concentrations (7.8-125 μg/mL) for 24h after UVB irradiation (20, 30 and 60mJ/cm2). Cell viability, annexin V assay, cell cycle analysis, and apoptosis-related gene levels were measured using RT-PCR. Treatment with SPT (15.6-31.25μg/mL) after 30 mJ/m2 UVB exposure significantly increased cell survival. Annexin V apoptosis analysis demonstrated a robust protective effect by treatment with SPT at concentrations of 15.6 and 31.25μg/mL after 30mJ/cm2 UVB irradiation. The cell cycle analysis revealed that UVB irradiation elevated the number of cells at the G0/G1 phase while SPT treatment after UVB irradiation increased the number of cells at G2/M phase, suggesting the changes were partially reversed. Furthermore, treatment with 15.6μg/mL SPT after 30 mJ/m2 UV irradiation blocked the activation of caspase 3, caspase 9, Bax, and p53. These results indicate that treatment with SPT exerts protective effects after UVB irradiation. Thus, treatment with SPT led to strong protection against UVB-induced apoptotic cell death in HaCaT cells.
紫外线辐射是导致人类皮肤癌的环境致癌物。皮肤暴露在紫外线下会在表皮内产生凋亡的角质形成细胞,称为晒伤细胞。硼是植物必需元素,具有抗癌、抗微生物、抗氧化等多种生物学特性。在本研究中,研究了五水五硼酸钠(SPT)对uvb诱导的人角化细胞(HaCaT)凋亡的保护作用。在UVB(20、30和60mJ/cm2)照射后,分别给予不同浓度(7.8 ~ 125 μg/mL)的SPT处理24h。采用RT-PCR检测细胞活力、膜联蛋白V测定、细胞周期分析和凋亡相关基因水平。UVB照射30 mJ/m2后,SPT (15.6 ~ 31.25μg/mL)可显著提高细胞存活率。在30mJ/cm2的UVB照射下,15.6和31.25μg/mL浓度的SPT对膜联蛋白V的凋亡有显著的保护作用。细胞周期分析显示,UVB照射增加了G0/G1期细胞数量,而UVB照射后的SPT处理增加了G2/M期细胞数量,表明变化部分逆转。此外,在30 mJ/m2紫外线照射后,15.6μg/mL SPT可阻断caspase 3、caspase 9、Bax和p53的活化。这些结果表明,在UVB照射后,SPT治疗具有保护作用。因此,SPT治疗对uvb诱导的HaCaT细胞凋亡具有很强的保护作用。
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引用次数: 0
One Step Fabrication of Hollow and Highly Flexible Polydimethylsiloxane Microneedles 一步法制造中空高柔性聚二甲基硅氧烷微针
Pub Date : 2022-09-28 DOI: 10.17350/hjse19030000274
S. Çakmak
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引用次数: 0
Design and Fabrication of Soft 3D Printed Sensors and Performance Analysis of the Soft Sensors in a C-leg as Sensing Element 软3D打印传感器的设计与制造及c型腿软传感器的性能分析
Pub Date : 2022-09-28 DOI: 10.17350/hjse19030000271
Doğa Özbek, Talip Batuhan Yilmaz, Mert Ali Ihsan Kalin, Onur Özcan
In soft robotics, a recent challenge is to decrease the number of rigid components used tocreate entirely soft robots. A common rigid component used in soft robots is the rigid encoder, which should be replaced with a soft counterpart if possible. In this work, we de-sign and manufacture a soft sensor, which is embedded into a C-shaped leg of a soft, legged, miniature robot. Our main goal is to show that we can embed a soft sensor into and receive contact feedback from a soft C-shaped leg of our soft miniature quadruped. We test various sensor parameters using custom test setups to analyze the soft sensor performance. Our soft sensor design is iterated by experimentally investigating several sensor shape options. For the C-leg of the soft miniature quadruped, optimal sensor geometry and position for the sensor implementation are found from a discrete design space as the outcome of this work. We received feedback from the soft sensor and compared commercial encoder data to the soft sensor embedded C-leg data. We managed to detect the rotation speed of the C-leg with the accuracy of 87.5% on a treadmill and with the accuracy of %86.7 under free rotation of the C-leg. However, if connection loss occurs in the miniature slipring mechanism, the error percentage in estimating the rotational speed increases significantly.
在软机器人技术中,最近的一个挑战是减少用于制造全软机器人的刚性部件的数量。软机器人中常用的刚性部件是刚性编码器,如果可能的话,应该用软编码器替换。在这项工作中,我们设计并制造了一个软传感器,它被嵌入到一个软腿微型机器人的c形腿中。我们的主要目标是展示我们可以嵌入一个软传感器,并从我们的软微型四足动物的软c形腿上接收接触反馈。我们使用自定义测试设置测试各种传感器参数来分析软传感器性能。通过实验研究几种传感器形状选项,我们的软传感器设计进行了迭代。对于软微型四足动物的c腿,从离散设计空间中找到了传感器实现的最佳传感器几何形状和位置。我们收到来自软传感器的反馈,并将商用编码器数据与软传感器嵌入式c腿数据进行比较。我们成功地检测了c腿的旋转速度,在跑步机上的准确率为87.5%,在c腿自由旋转下的准确率为%86.7。然而,如果在微型滑动机构中发生连接丢失,则估计转速的误差百分比显着增加。
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引用次数: 0
Fabrication of Gd2O3/PSF Membranes via Aqueous Phase Inversion Method 水相转化法制备Gd2O3/PSF膜
Pub Date : 2022-09-28 DOI: 10.17350/hjse19030000269
Ayşe Gul, Dilek Şenol Arslan, N. Uzal
This study aimed to investigate the effect of Gadolinium oxide (Gd2O3) concentration (0.5%, 1%, and 2%) on the performance of polysulfone (PSF) membrane. The membranes were fabricated by a common phase inversion method. The performance of membranes was determined based on pure water flux, bovine serum albumin (BSA) permeation test. These fabricated membranes were characterized by FTIR and contact angle measurements. The highest BSA rejection was 53%. The optimum membrane (2 % wt Gd2O3 /17 % wt PSF) in this study was determined by PSF 17% which successfully exhibited 53% rejection with filtrate flux for about 8.7 L/m2.h at a pressure of 10 bar.
本研究旨在探讨氧化钆(Gd2O3)浓度(0.5%,1%和2%)对聚砜(PSF)膜性能的影响。膜是用普通的相转化法制备的。通过纯水通量、牛血清白蛋白(BSA)渗透试验测定膜的性能。用FTIR和接触角测量对制备的膜进行了表征。BSA排斥反应最高为53%。本研究的最佳膜(2% wt Gd2O3 / 17% wt PSF)由PSF 17%确定,在10 bar的压力下,滤液通量约为8.7 L/m2.h,成功地达到53%的截留率。
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引用次数: 0
Synthesis of New Methoxy Actived Mono and Bis-indole Compounds 新的甲氧基活性单吲哚和双吲哚化合物的合成
Pub Date : 2022-09-28 DOI: 10.17350/hjse19030000276
Hakan Kandemir
An indole hydrazone has successfully been synthesized employing Schiff base reaction conditions starting from 4,6-dimethoxy-2,3-diphenylindole-7-carbaldehyde with hydrazine hydrate. The reaction of this compound with acetone yielded indole based imine compound. The structure of targeted compound was identified by mass and 1H spectroscopy along with single crystal X-ray diffraction technique. Also, bromination of bis-indole with N-bromo succinimide was produced corresponding bromo bis-indol derivative.
以4,6-二甲氧基-2,3-二苯基吲哚-7-乙醛与水合肼为起始原料,采用希夫碱反应条件成功合成了吲哚腙。该化合物与丙酮反应生成吲哚基亚胺化合物。通过质谱、1H谱和单晶x射线衍射技术鉴定了目标化合物的结构。同时,将双吲哚与n -溴琥珀酰亚胺进行溴化反应,得到相应的溴双吲哚衍生物。
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引用次数: 1
Synthesis and Characterization of New Ferrocenyl and 3-methoxytolyl Dithiophosphonates 新型二茂铁基和 3-甲氧基甲苯基二硫代磷酸酯的合成与表征
Pub Date : 2022-09-28 DOI: 10.17350/hjse19030000270
Ertuğrul Gazi SAĞLAM SAĞLAM, E.Bulat Elif Bulat, Ayşe Yildirim
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引用次数: 0
Path Tracking and Connection Mechanism of a Reconfigurable, Foldable, Legged, and Miniature Robot 可重构、可折叠、有脚和微型机器人的路径跟踪和连接机制
Pub Date : 2022-09-28 DOI: 10.17350/hjse19030000272
M. Uğur, Muhammed Uygun, A. Bakır, Onur Özcan
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引用次数: 0
Powdery Mildew Detection in Hazelnut with Deep Learning 基于深度学习的榛子白粉病检测
Pub Date : 2022-09-28 DOI: 10.17350/hjse.1115215
Tulin Boyar, Kazim Yildiz
Hazelnut cultivation is widely practiced in our country. One of the major problems in hazelnut cultivation is powdery mildew disease on hazelnut tree leaves. In this study, the early detection of powdery mildew disease with the YOLO model based on machine learning was tested on a unique data set. Object detection on the image, which is widely applied in the detection of plant diseases, has been applied for the detection of powdery mildew diseases. According to the results obtained, it has been seen that powdery mildew disease can be detected on the image. In the network trained with the Yolov5 model, diseased areas were detected with 95% accuracy in leaf images containing many diseases. Detection of healthy leaves, on the other hand, was tried on images with complex backgrounds and could detect more than one leaf on an image with 85% accuracy. The Yolov5 model, which has been used in many studies for disease detection on plant leaves, also gave effective results for the detection of powdery mildew disease on hazelnut leaves. Early detection of powdery mildew with a method based on machine learning; will stop the possible spread of disease; It will increase the efficiency of hazelnut production by preventing the damage of hazelnut producers.
榛子种植在我国很广泛。榛树叶片白粉病是榛树栽培的主要问题之一。本研究在一个独特的数据集上测试了基于机器学习的YOLO模型对白粉病的早期检测。在植物病害检测中应用广泛的图像上的目标检测,已被应用于白粉病的检测。根据所获得的结果,可以看出在图像上可以检测到白粉病。在使用Yolov5模型训练的网络中,在包含许多疾病的叶片图像中检测出病变区域的准确率为95%。另一方面,在具有复杂背景的图像上尝试检测健康叶子,并且可以以85%的准确率检测到一张图像上的多个叶子。Yolov5模型在许多植物叶片病害检测研究中也得到了有效的结果,用于榛子叶片白粉病的检测。基于机器学习的白粉病早期检测方法将阻止疾病可能的传播;通过防止对榛子生产者的损害,提高榛子生产效率。
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引用次数: 1
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Hittite Journal of Science and Engineering
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