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Multiple Ligand Simultaneous Docking of Antiviral Drugs and Cyanine Dyes with Proteins 多配体同时对接抗病毒药物和花青素染料与蛋白质
Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-09-04 DOI: 10.26565/2312-4334-2023-3-69
Olga Zhytniakivska, Uliana Tarabara, Kateryna Vus, Valeriya Trusova, Galyna Gorbenko
Protein nanoparticles are currently regarded as promising biocompatible and biodegradable systems for targeted delivery of different types of pharmacological agents. Prior to fabricating such kind of drug nanocarriers it is reasonable to evaluate the drug-protein binding affinity and possible interaction modes using the computational tools, particularly, the molecular docking technique. The present study was undertaken to evaluate the possibility of creating the protein nanoparticles carrying the antiviral drugs and cyanine dyes as visualizing agents. The components of the examined systems included endogenous functional proteins cytochrome c, serum albumin, lysozyme and insulin, antiviral drugs favipiravir, molnupiravir, nirmatrelvir and ritonavir, mono- and heptamethinecyanine dyes. Using the multiple ligand simultaneous docking technique, it was demonstrated that: i) the drugs and the dyes occupy different binding sites on the protein molecule and do not interfere with each other; ii) the heptamethines AK7-5 and AK7-6 possess the highest affinity for the proteins; iii) among the examined systems the strongest complexes are formed between the heptamethine dyes and serum albumin. Taken together, the results obtained indicate that albumin-based nanoparticles functionalized by the heptamethine cyanine dyes can be used for targeted delivery of the explored antiviral agents.
蛋白质纳米颗粒目前被认为是一种有前途的生物相容性和可生物降解的系统,可用于靶向递送不同类型的药物。在制备这类药物纳米载体之前,利用计算工具,特别是分子对接技术,评估药物-蛋白质的结合亲和力和可能的相互作用模式是合理的。目前的研究是为了评估制造携带抗病毒药物和花青素染料作为可视化剂的蛋白质纳米颗粒的可能性。检测系统的成分包括内源性功能蛋白细胞色素c、血清白蛋白、溶菌酶和胰岛素、抗病毒药物favipiravir、molnupiravir、nirmatrelvir和利托那韦、单甲基和七甲基青碱染料。利用多配体同时对接技术,证明了药物和染料在蛋白质分子上占据不同的结合位点,互不干扰;ii)七甲基胺AK7-5和AK7-6对蛋白质具有最高的亲和力;Iii)在所检查的系统中,最强的络合物是在七甲胺染料和血清白蛋白之间形成的。综上所述,研究结果表明,由七甲基菁染料功能化的白蛋白基纳米颗粒可用于靶向递送所探索的抗病毒药物。
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引用次数: 0
The Effect of Plasma Activation of Reactive Gas in Reactive Magnetron Sputtering 反应磁控溅射中反应气体等离子体活化的影响
Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-09-04 DOI: 10.26565/2312-4334-2023-3-72
Stanislav V. Dudin, Stanislav D. Yakovin, Aleksandr V. Zykov
The effect of plasma activation of reactive gas on the process of reactive magnetron synthesis of oxide coatings was theoretically and experimentally investigated using a radio-frequency inductively coupled plasma source, which creates a flow of activated reactive gas directed towards the surface on which the oxide coating is deposited. The reactive gas passes through a dense inductively coupled plasma located inside the plasma source, while argon is supplied through a separate channel near the magnetron. A theoretical model has been built allowing the calculation of spatial distributions of fluxes of metal atoms and molecules of activated reaction gas, as well as the stoichiometry area of the synthesized coatings. Calculations were performed on the example of aluminum oxide. It was found that the plasma activation of the reactive gas allows to increase the sticking coefficient of oxygen to the surface of the growing coating from values less than 0.1 for non-activated molecular oxygen to 0.9 when 500 W of RF power is introduced into the inductive discharge. In order to verify the developed model, experiments were conducted on depositing an aluminum oxide film on glass substrates located at different distances from the magnetron target, followed by measuring the distribution of film transparency along the substrate length and comparing it with the calculated distribution. A comparison of the calculation results with the experimental data shows a good agreement in the entire studied range of parameters. Based on the generalization of the obtained results, an empirical rule was formulated that the power ratio of the magnetron discharge and the plasma activator should be approximately 8:1.
利用射频电感耦合等离子体源,从理论上和实验上研究了等离子体活化反应气体对反应磁控管合成氧化涂层过程的影响。等离子体源产生的活化反应气体流指向氧化涂层沉积的表面。反应气体通过位于等离子体源内部的密集电感耦合等离子体,而氩气通过磁控管附近的单独通道供应。建立了一个理论模型,计算了活化反应气体中金属原子和分子的通量的空间分布以及合成涂层的化学计量面积。以氧化铝为例进行了计算。结果表明,当感应放电功率为500w时,反应气体的等离子体活化可以使氧对生长膜表面的粘附系数从非活化分子氧的小于0.1提高到0.9。为了验证所建立的模型,在距离磁控管目标不同距离的玻璃基板上沉积氧化铝薄膜,测量薄膜透明度沿基板长度的分布,并与计算得到的分布进行比较。计算结果与实验数据的比较表明,在整个参数研究范围内,计算结果与实验数据吻合较好。在对所得结果进行归纳的基础上,提出了磁控管放电与等离子体激活器功率比约为8:1的经验规律。
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引用次数: 0
A Surface Study of Si Doped Simultaneously with Ga and Sb Si与Ga和Sb同时掺杂的表面研究
Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-09-04 DOI: 10.26565/2312-4334-2023-3-29
X.M. Iliyev, Sobir B. Isamov, Bobir O. Isakov, U.X. Qurbonova, S.A. Abduraxmonov
The paper is concerned with the study of silicon samples doped with gallium (Ga) and antimony (Sb) atoms. In particular, the elemental analysis, SEM imaging, and Raman spectrometry analysis of the samples are presented. The elemental analysis revealed that the relative concentrations of Ga (0.4) were almost equal to those of Sb (0.39) and both were formed on the surface of Si. The SEM imaging showed that GaSb microsized islands (diameter of 1 to 15 microns) and a density of ~106 cm-2 were being formed on the surface of Si in the course of the process of diffusion doping. Raman spectral analysis showed that a semiconductor with GaSb molecules self-assemble on Si surface.
本文研究了掺杂镓(Ga)和锑(Sb)原子的硅样品。特别介绍了样品的元素分析、扫描电镜成像和拉曼光谱分析。元素分析表明,Ga(0.4)和Sb(0.39)的相对浓度基本相等,均在Si表面形成。SEM成像结果表明,扩散掺杂过程中在Si表面形成了直径为1 ~ 15微米、密度为~106 cm-2的GaSb微岛。拉曼光谱分析表明,具有GaSb分子的半导体在Si表面自组装。
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引用次数: 0
Spectra of Multiply Charged Ions in Laser Plasma Formed from Gas-Containing Targets 含气体靶形成的激光等离子体中多电荷离子的光谱
Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-09-04 DOI: 10.26565/2312-4334-2023-3-55
Azamat I. Japakov, Murod E. Vapaev, Ravshan M. Bedilov, Zakir T. Azamatov, Ikram Y. Davletov
The paper presents the results of a study of the charge and energy characteristics of multiply charged ions excited on the surface of a single-element and hydrogen-containing multi-component element targets under the influence of laser radiation with a power density (q=108-1012 W/cm2). It has been experimentally shown that, for all used values of q laser radiation, laser-induced plasma from gas-containing targets is characterized by a lower relative yield (dN/dE) of multi-charged ions with a charge number of Z>+3, compared to the plasma produced on the surface of the single element target. Moreover, the tendency to reduce dN/dE of multi-charged ions of the multi-element target, in comparison with the relative yield of ions from the plasma of the single-element target, is more significant and it depends on the charge of the excited ions. The increase in the charge and energy state, duration, and yield of ions of the heavy component, which occurs with an increase in the content of the light component in the target, has been established. This is explained by a decrease in the efficiency of recombination processes caused by an increase in the expansion velocity of a plasma plume due to a decrease in its average mass.
本文研究了在功率密度(q=108-1012 W/cm2)激光辐射作用下,单元素和含氢的多组分元素靶表面激发的多电荷离子的电荷和能量特性。实验表明,对于所有使用的q激光辐射值,与单元素靶表面产生的等离子体相比,含气体靶的激光诱导等离子体具有较低的电荷数为Z> +3的多电荷离子的相对产率(dN/dE)。此外,与单元素靶的等离子体中离子的相对产率相比,多元素靶中多电荷离子的dN/dE降低趋势更为显著,这取决于被激发离子的电荷。随着靶中轻组分含量的增加,重组分的电荷和能态、持续时间和离子产率都会增加。这可以解释为等离子体羽流的平均质量降低,导致其膨胀速度增加,从而导致复合过程效率降低。
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引用次数: 0
Model of Radiation-Induced Motion of Liquid Inclusions in Crystal 晶体中液体包裹体辐射诱导运动模型
Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-09-04 DOI: 10.26565/2312-4334-2023-3-67
Oleksandr P. Kulyk, Oksana V. Podshyvalova, Mykhailo Yu. Shevchenko, Victor I. Tkachenko, Iryna V. Hariachevska, Toru Aoki
A physical model is formulated for the motion of liquid inclusions in a crystal in the field of forces caused by the presence of radiation point defects. The model is based on a statistical approach to the processes of induced transitions of structural elements of a crystalline matrix at the interfacial boundary with its solution. From the energy principle, an analytical dependence of the velocity of a spherical azimuthally symmetric inclusion on its size is obtained, considering the threshold nature of the motion. It is shown that the theoretical dependence correlates well with experimental results obtained for inclusions of aqueous saturated solution in potassium chloride crystals irradiated by high-energy electrons. The proposed model of the radiation-induced motion of a liquid inclusion is dynamic and allows us to interpret the nature of inclusion velocity changes in the crystal over time to determine the characteristic energy parameters of point defects.
本文建立了晶体中液体包裹体在辐射点缺陷引起的力场中运动的物理模型。该模型是基于晶体基质结构元素在界面边界与溶液的诱导转变过程的统计方法。从能量原理出发,考虑到运动的阈值性质,得到了球面方位对称夹杂物的速度与其大小的解析依赖关系。结果表明,高能电子辐照下氯化钾晶体中饱和水溶液包裹体的理论相关性与实验结果吻合良好。所提出的辐射诱导液体包裹体运动模型是动态的,使我们能够解释晶体中包裹体速度随时间变化的性质,从而确定点缺陷的特征能量参数。
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引用次数: 0
Study the Effect of Hydrofluoric (HF) Concentration on the Topography of the Porous Silicon Layer Prepared by Sunlight Photochemical Etching (SLPCE) 氢氟酸(HF)浓度对日光光化学蚀刻(SLPCE)多孔硅层形貌影响的研究
Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-09-04 DOI: 10.26565/2312-4334-2023-3-35
Rosure Borhanalden Abdulrahman, Hassan A. Kadhem, Abdul Hakim Sh. Mohammed, Issa Z. Hassan
Silicon nanocrystals have a vast range of potential applications, from improving the efficiency of solar cells and optoelectronic devices to biomedical imaging and drug delivery, wastewater treatment, and antibacterial activities. In this study a photochemical etching technique was used to create layers of porous silicon on a donor silicon wafer with orientation (111) and resistivity equal to 1‑10 ohm·cm. The process involved focusing sunlight onto the samples using a telephoto lens with a suitable focal length of 30cm and a diameter of 90 mm, which provided sufficient energy to complete the chemical etching. By using a constant etching time of 60 minutes and different concentrations of hydrofluoric acid (ranging from 25% to 40%), layers with varying properties were obtained. The resulting surfaces were studied using the atomic force microscope (AFM), revealing the formation of different nanostructures and particles with varying shapes, sizes, and thicknesses depending on the preparation conditions. The average size of the particles was found to be 90.43nm at a concentration of 40% acid, while decreasing to 48.7nm at a concentration of 25% HF acid.
硅纳米晶体具有广泛的潜在应用,从提高太阳能电池和光电子器件的效率到生物医学成像和药物输送,废水处理和抗菌活性。在本研究中,采用光化学蚀刻技术在供体硅片上制备多孔硅层,取向为111,电阻率为1 - 10欧姆·厘米。该过程包括使用焦距为30厘米、直径为90毫米的长焦镜头将太阳光聚焦到样品上,以提供足够的能量来完成化学蚀刻。采用60分钟恒定蚀刻时间和不同浓度的氢氟酸(25% ~ 40%),可获得不同性质的层。利用原子力显微镜(AFM)对所得表面进行了研究,揭示了不同制备条件下不同形状、大小和厚度的不同纳米结构和颗粒的形成。当氟化酸浓度为40%时,颗粒的平均粒径为90.43nm,当氟化酸浓度为25%时,颗粒的平均粒径为48.7nm。
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引用次数: 0
X-Ray Diffraction and Raman Spectroscopy Analyses of GaSb-Enriched Si Surface Formed by Applying Diffusion Doping Technique 扩散掺杂技术制备富gasb硅表面的x射线衍射和拉曼光谱分析
Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-09-04 DOI: 10.26565/2312-4334-2023-3-38
Xalmurat M. Iliyev, Vladimir B. Odzhaev, Sobir B. Isamov, Bobir O. Isakov, Bayrambay K. Ismaylov, Kutub S. Ayupov, Shahzodbek I. Hamrokulov, Sarvinoz O. Khasanbaeva
The paper studies the properties of surface and near-surface region of a single crystalline silicon sample doped with atoms of Ga (AIII) and Sb (BV). n-type single-crystal Si wafers were chosen as substrates, and samples were size of 8×10×0.5 mm3. For diffusion into silicon, Ga and Sb impurities were used with a purity of 99.999 and 99.998, respectively. The authors propose that a new heterostructure might form in the near-surface region of silicon that could be engineered by applying a relatively cheap diffusion method. The experimental and analysis results show that the composition and absorption spectrum of silicon start manifest certain changes, and can be used in the future as a functional material for solar cells. The result showed that randomly located islands with an average diameter of 1–15 µm are formed on the substrate surface. X-ray diffraction analysis was carried out using a Rigaku diffractometer to study the crystallographic parameters of islands formed with the participation of Ga and Sb atoms on the silicon surface. The energy spectrum was studied on Nanofinder High End Raman spectrometer (LOTIS TII) in order to determine the presence of complexes of Ga and Sb atoms within islands formed as a result of diffusion. The optical emission spectra in the new structure were studied using a Lambda 950 spectrophotometer. The measurements were carried out at room temperature, i.e., at 300°K. Having studied the results of X-ray analysis, Raman spectroscopy, and optical spectroscopy, the authors have revealed that Ga and Sb atoms form new Si0.44(GaSb)0.56 and Si0.75(GaSb)0.25-type binary compounds on Si surface.
本文研究了掺入Ga (AIII)和Sb (BV)原子的单晶硅样品表面和近表面的性质。选择n型单晶硅片作为衬底,样品尺寸为8×10×0.5 mm3。为了扩散到硅中,使用了纯度为99.999和99.998的Ga和Sb杂质。作者提出一种新的异质结构可能会在硅的近表面区域形成,这种异质结构可以通过应用相对便宜的扩散方法来设计。实验和分析结果表明,硅的成分和吸收光谱开始出现一定的变化,未来可作为太阳能电池的功能材料。结果表明,基材表面形成了随机分布的平均直径为1 ~ 15µm的岛屿。利用Rigaku衍射仪进行了x射线衍射分析,研究了Ga和Sb原子在硅表面形成的岛的晶体学参数。在纳米探测器高端拉曼光谱仪(LOTIS TII)上研究能谱,以确定扩散形成的岛屿内Ga和Sb原子配合物的存在。用λ 950分光光度计对新结构的发射光谱进行了研究。测量是在室温下进行的,即300°K。通过对x射线分析、拉曼光谱和光谱学结果的研究,发现Ga和Sb原子在Si表面形成新的Si0.44(GaSb)0.56和Si0.75(GaSb)0.25型二元化合物。
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引用次数: 0
Effects of Radiation and Heat Dissipation on MHD Convective Flow in Presence of Heat Sink 热沉存在时辐射和散热对MHD对流的影响
Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-09-04 DOI: 10.26565/2312-4334-2023-3-53
Salma Akhtar, Keshab Borah, Shyamanta Chakraborty
The paper examines heat and mass transfer in MHD convective flow across a vertical porous plate in presence of radiation, heat sink, and dissipation of heat. A strong magnetic field is applied perpendicular to the plate and directed into the fluid area. The governing non-dimensional equations are solved using MATLAB built-in bvp4c solver technique. With the use of mathematical software, the findings are computed, and the effect of the various non-dimensional parameters entering into the problem on the velocity, temperature and concentration profiles are displayed in graphical formats. It has been noted that the application of the magnetic field slows down fluid velocity. Additionally, both the thermal radiation effect and the Prandtl number are fully applicable to the fluid temperature. It is significant to notice that the heat sink dramatically reduces fluid temperature and fluid velocity. The current work is utilized in many real life applications, such as chemical engineering, industrial processes, a system may contain multiple components, each of whose concentrations varies from one point to the next in a number of different circumstances.
本文研究了在垂直多孔板上存在辐射、散热和散热的MHD对流中的传热和传质。垂直于平板的强磁场被施加到流体区域。利用MATLAB内置的bvp4c求解器技术求解控制无量纲方程。利用数学软件对结果进行了计算,并以图形形式显示了进入问题的各种无量纲参数对速度、温度和浓度分布的影响。已经注意到,施加磁场会减慢流体的速度。此外,热辐射效应和普朗特数都完全适用于流体温度。值得注意的是,散热器显著降低了流体温度和流体速度。目前的工作被用于许多现实生活中的应用,例如化学工程、工业过程,一个系统可能包含多个组件,每个组件的浓度在许多不同的情况下从一点到另一点都不同。
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引用次数: 0
Energy Conditions and Statefinder Diagnostic of Cosmological Model with Special Law of Hubble Parameter in f(R, T) Gravity f(R, T)引力中具有哈勃参数特殊定律的宇宙学模型的能量条件和状态器诊断
Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-09-04 DOI: 10.26565/2312-4334-2023-3-03
V.R. Patil, P.A. Bolke, S.K. Waghmare, J.L. Pawde
In this article, we examine the LRS Bianchi type-I cosmological model in the framework of f(R, T) gravity, where R is the Ricci scalar and T is the stress energy momentum tensor in the presence of Domain wall. we used the special law of variation of Hubble’s parameter proposed by Berman (1983) to obtained the exact solution of field equation, corresponds to the model of the universe. The Energy conditions and physical behaviour of the universe has been obtained and their evolution has been discussed using some physical parameter and by means of their graphs. Also, we can use the Statefinder parameter for testing the validity of the model.
本文研究了f(R, T)引力框架下的LRS - Bianchi i型宇宙学模型,其中R为里奇标量,T为畴壁存在时的应力能量动量张量。我们利用Berman(1983)提出的哈勃参数的特殊变化规律,得到了与宇宙模型相对应的场方程的精确解。得到了宇宙的能量条件和物理行为,并利用一些物理参数和它们的图形讨论了它们的演化。此外,我们可以使用Statefinder参数来测试模型的有效性。
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引用次数: 0
The Effect of Multi-Wall Carbon Nanotubes Addition on the Shielding Properties Against Gamma Radiation 添加多壁碳纳米管对γ辐射屏蔽性能的影响
Q3 PHYSICS, MULTIDISCIPLINARY Pub Date : 2023-09-04 DOI: 10.26565/2312-4334-2023-3-60
Moaz Altarawneh, Mutaz Aladailaha, Osama Al-Madanat
In this work, the effect of Multi-Wall Carbon Nanotubes (MWCNTs) addition on the materials shielding properties against Gamma radiation with an energy of 662 keV from a 137Cs source is investigated. The linear attenuation coefficient of MWCNTs-based materials (gelatin-water mixture) with MWCNTs concentrations of 0%, 5%, and 10% is measured. To isolate the contribution of the MWCNTs unique structure to the shielding capabilities, samples with the same concentrations of activated carbon were fabricated and their linear attenuation coefficients were obtained. Also, the linear and the mass attenuation coefficients are obtained theoretically for the same concentrations using the XCOM program and compared with measured values. It is found that the addition of MWCNTs by 5% or 10% has increased the linear attenuation coefficient by around 5% when compared to the same concentrations of activated carbon. This increase in the shielding apabilities against gamma radiation can be related to the interaction of gamma radiation with the extraordinary geometry and structure of MWCNTs.
本文研究了添加多壁碳纳米管(MWCNTs)对材料对137Cs源662 keV γ辐射屏蔽性能的影响。测量了MWCNTs基材料(明胶-水混合物)在MWCNTs浓度为0%、5%和10%时的线性衰减系数。为了分离MWCNTs独特结构对屏蔽能力的贡献,制备了具有相同浓度活性炭的样品,并获得了它们的线性衰减系数。利用XCOM程序计算了相同浓度下的线性衰减系数和质量衰减系数,并与实测值进行了比较。研究发现,与相同浓度的活性炭相比,添加5%或10%的MWCNTs可使线性衰减系数提高约5%。这种对伽马辐射屏蔽能力的增强可能与伽马辐射与MWCNTs非凡的几何形状和结构的相互作用有关。
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引用次数: 0
期刊
East European Journal of Physics
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