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Cheminformatics: A Patentometric Analysis 化学信息学:专利计量学分析
IF 0.2 Pub Date : 2022-01-01 DOI: 10.17721/fujcv10i1p13-29
A. Tiwari, D. Jaspal, Shradha Deshmukh, Preeti Mulay
Cheminformatics has entrenched itself as a core discipline within chemistry, biology, and allied sciences, more particularly in the field of Drug Design Discovery and Development. The article begins with a patent analysis of the progressing field of cheminformatics from 1996 to early 2021 using the Relecura and Lens patent database. It proceeds with a description of patents in various domains and aspects. The eye-catching mind map shows the landscape of cheminformatics patent search. The results reveal the star rating-wise patent counts and the trends in the sub-technological research areas. At the end of the article, quantum clustering and eminent directions towards the future of cheminformatics have been discussed. This study would provide the directions to academicians, techno enthusiasts, researchers, stakeholders, or investors and helps increase the awareness of the potential of cheminformatics and quantum clustering.
化学信息学已经成为化学、生物学和相关科学的核心学科,尤其是在药物设计、发现和开发领域。本文首先使用Relecura和Lens专利数据库对1996年至2021年初化学信息学领域的进展进行专利分析。接着对各个领域和方面的专利进行描述。引人注目的思维导图显示了化学信息学专利检索的景观。结果揭示了专利数量的星级分类和子技术研究领域的趋势。在文章的最后,讨论了量子聚类和未来化学信息学的重要方向。本研究将为学者、技术爱好者、研究人员、利益相关者或投资者提供方向,并有助于提高对化学信息学和量子聚类潜力的认识。
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引用次数: 0
Complexation of 1,3-dihetaryl-5-phenyl-2-pyrazoline Derivatives with Polyvalent Metal Ions: Quantum Chemical Modeling and Experimental Investigation 1,3-二己基-5-苯基-2-吡唑啉衍生物与多价金属离子的络合:量子化学模型和实验研究
IF 0.2 Pub Date : 2022-01-01 DOI: 10.17721/fujcv10i1p155-174
A. Chumak, Ruslana Khodzhaeva, Olena Kharchenko, V. Kotlyar, O. Kolomoitsev, Andrii Doroshenko
1,3,5-Triaryl-2-pyrazoline derivatives with a pyridine ring in position 1 and 2-benzimidazolyl or 2-benzothiazolyl bicycles in position 3 were synthesized. Spectral properties in solvents of similar polarity, i.e. aprotic acetonitrile and in protic methanol, were studied, complexation with cadmium and mercury ions in acetonitrile was elucidated as well. Quantum-chemical modeling with application of the elements of Bader's atoms-in-molecules (AIM) theory of the title molecules conformational structure and 1:1 stoichiometry complexes formed with polyvalent metals of various nature (Mg, Zn, Cd, Pb, Hg, Ba) was conducted. The principal possibility of “nitrogen-sulfur” switching of the metal ions binding sites for the benzothiazole derivative was revealed, and makes possible to classify this compound as “smart ligand”.
合成了1位有吡啶环的1,3,5-三芳基-2-吡唑啉衍生物和3位有2-苯并咪唑或2-苯并噻唑环的衍生物。研究了其在极性相近的非质子乙腈和质子甲醇溶剂中的光谱性质,并阐明了其在乙腈中与镉和汞离子的络合作用。应用Bader's atoms-in-molecules (AIM)理论对标题分子的构象结构和与不同性质的多价金属(Mg, Zn, Cd, Pb, Hg, Ba)形成的1:1化学计量配合物进行了量子化学建模。揭示了苯并噻唑衍生物的金属离子结合位点发生“氮-硫”切换的主要可能性,并使该化合物有可能被归类为“智能配体”。
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引用次数: 0
Development and Validation of a Simple Procedure for the Kinetic Spectrophotometric Quantitative Determination of Ceftriaxone Using Potassium Caroate 醋酸钾动态光度法测定头孢曲松的方法的建立与验证
IF 0.2 Pub Date : 2022-01-01 DOI: 10.17721/fujcv10i1p1-12
M. Blazheyevskiy, Y. Serdiukova, S. Karpova
A simple procedure for the quantitative determination of the Ceftriaxone pure substance by the spectrophotometric method in its kinetic modification using Caro’s acid has been developed and validated. The scheme of the chemical transformation of Ceftriaxone with the reaction of potassium caroate has been proposed. The appearance of a new wave gives the possibility of developing a new procedure for the quantitative determination of Ceftriaxone. The obtained results of accuracy and precision are as follows: RSD = 1.63-2.25 %, δ = 0.33-0.96 %. LOD = 0.1 µg/mL, LOQ = 0.33 µg/mL.
建立了用卡罗酸对头孢曲松纯物质进行动力学修饰的分光光度法定量测定头孢曲松纯物质的方法,并进行了验证。提出了头孢曲松与胡萝卜酸钾反应化学转化的方案。新浪潮的出现使开发头孢曲松定量测定的新方法成为可能。得到的准确度和精密度结果如下:RSD = 1.63 ~ 2.25%, δ = 0.33 ~ 0.96%。LOD = 0.1µg/mL, LOQ = 0.33µg/mL。
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引用次数: 0
Features of Indicators of Blood General Clinical Analysis and the Summary Analysis of an Organism’s General Reactivity at Chronic Inflammatory Process 血液一般临床分析指标的特点及慢性炎症过程中机体一般反应性的总结分析
IF 0.2 Pub Date : 2022-01-01 DOI: 10.17721/fujcv10i1p84-100
I. Sokolovskaya
Inflammatory diseases cause health disorders which result in a reduction of the population. That is why this medical problem is considered to be a very important one. The human immune system is responsible for protecting the body from infections of various origins, while inducing chronic inflammation (characterized by a long, often invisible course) which can result in proneness to recurrence, complications and resistance to therapy. The authors of the article analyzed and proved that there are immune status shifts in patients with chronic nonspecific inflammatory processes depending on the pathogen, phase and level of damage.
炎症性疾病引起健康失调,导致人口减少。这就是为什么这个医学问题被认为是一个非常重要的问题。人体免疫系统负责保护身体免受各种来源的感染,同时诱导慢性炎症(其特征是长期的,通常是无形的过程),这可能导致复发,并发症和对治疗的抵抗力。本文作者分析并证明了慢性非特异性炎症过程患者的免疫状态随着病原体、阶段和损伤程度的不同而发生变化。
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引用次数: 0
Relationship of the content of vitamin D and melatonin in blood serum and pineal gland calcifications in patients with malignant bone tumors 恶性骨肿瘤患者血清维生素D、褪黑素含量与松果体钙化的关系
IF 0.2 Pub Date : 2021-07-01 DOI: 10.17721/fujcv9i1p63-69
O. Drobotun, M. Kolotilov, M. Safonov
The aim of the study was to investigate the relationship between the vitamin D content, melatonin and the characteristics of pineal gland calcifications in patients with malignant tumors of the bones of the lower extremities. Vitamin D deficiency and pineal gland calcifications are observed in almost 100 % of patients with malignant tumors of the lower extremities’ bones. The high heterogeneity of calcifications and its dynamics during the treatment of patients may indicate the processes of their litholysis and dissolution.
本研究旨在探讨下肢骨恶性肿瘤患者体内维生素D含量、褪黑素与松果体钙化特征之间的关系。几乎100%的下肢骨骼恶性肿瘤患者都存在维生素D缺乏症和松果体钙化。在患者治疗过程中,钙化的高度异质性及其动力学可能表明其溶解和溶解的过程。
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引用次数: 1
Aflatoxin content and health risks associated with consumption of some herbal products sold in Kampala, Uganda 与在乌干达坎帕拉销售的一些草药产品的消费有关的黄曲霉毒素含量和健康风险
IF 0.2 Pub Date : 2021-07-01 DOI: 10.17721/fujcv9i1p1-8
Patrick Onen, James Watmon, Timothy Omara, Daniel Ocira
Persuasive adverts and exaggeration of health benefits from consumption of herbal products as well as the mental picture of ‘natural’ is ‘safe’ has boosted traditional medicine use in Uganda. However, herbal products may be unsafe due to the possibility of their contamination with mycotoxins. In this study, we quantified the levels of aflatoxins (B1, B2, G1 and G2) in Real Koff product, Eddagala ly’e kifuba n’e senyiga, Omusujja, Cough mixture and Fever herbal products sold in Kampala, Uganda using high performance liquid chromatography-tandem mass spectrometry. The associated consumption health risks were assessed using the hazard index method. Only aflatoxin B1 was detected in 60% of the samples, with 40% of these surpassing WHO guidelines of ≤ 5 µg/kg. The hazard indices were all less than 1, implying that Ugandans who heavily rely on the herbal products are exposed to aflatoxins at sublethal doses which may lead to chronic effects in the long run. Studies using a larger sample size should assess whether the current observation is a routine occurrence or a sporadic event.
说服性广告和夸大食用草药产品对健康的好处,以及“天然”是“安全”的心理画面,都促进了乌干达传统药物的使用。然而,草药产品可能不安全,因为它们可能被真菌毒素污染。在这项研究中,我们使用高效液相色谱-串联质谱法定量了在乌干达坎帕拉销售的Real Koff产品、Eddagala ly'e kifuba n'e senyiga、Omusujja、咳嗽混合物和发烧草药产品中黄曲霉毒素(B1、B2、G1和G2)的水平。使用危害指数法评估相关的消费健康风险。在60%的样本中仅检测到黄曲霉毒素B1,其中40%的样本超过了世界卫生组织≤5微克/公斤的指导方针。危害指数均小于1,这意味着严重依赖草药产品的乌干达人暴露于亚致死剂量的黄曲霉毒素,从长远来看可能会导致慢性影响。使用更大样本量的研究应该评估当前观察是常规发生还是偶发事件。
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引用次数: 2
Chemistry and technology of roasting and extracting different types of coffees with preservation of taste and aromas 烘焙和提取不同种类咖啡的化学和技术,以保存味道和香气
IF 0.2 Pub Date : 2021-07-01 DOI: 10.17721/fujcv9i1p31-43
S. Kurta, Mаria Yakubiak, O. Khatsevich
The article considers the chemistry and technology of the methods of roasting and extracting different types of coffees, Arabica and Robusta. Parameters and equipment to improve roasting in microwave ovens and distillation of coffee with water-alcohol vapors demonstrate that the weight loss of green coffee beans has decreased from 18-20% to 12-15%. Mass spectroscopic analysis of extracts of coffee substances with water vapor and alcohol identified 36 substances, 14 of them being the main substances that create a unique bouquet - the taste and aroma of coffee. We have experimentally demonstrated that aqueous distillates of coffee extracts accelerate 1.5-2.5 times the metabolism of ethyl alcohol in the human body to the acceptable concentrations of 0.2 ‰ per ppm.
本文考虑了不同类型的咖啡,阿拉比卡咖啡和罗布斯塔咖啡的烘焙和提取方法的化学和技术。改进微波炉烘焙和水-酒精蒸汽蒸馏咖啡的参数和设备表明,绿咖啡豆的重量损失从18-20%下降到12-15%。用水蒸气和酒精对咖啡物质提取物进行质谱分析,发现了36种物质,其中14种是产生独特气味的主要物质——咖啡的味道和香气。我们通过实验证明,咖啡提取物的水馏出物能使人体内乙醇的代谢加速1.5-2.5倍,达到每百万分之0.2‰的可接受浓度。
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引用次数: 0
Effect of strontium atoms substitution on the features of two-slab structure of Sr1-xCaxLa2Sc2O7 scandates 锶原子取代对Sr1-xCaxLa2Sc2O7钪酸盐双板结构特征的影响
IF 0.2 Pub Date : 2021-07-01 DOI: 10.17721/fujcv9i1p44-50
Y. Titov, N. Belyavina, M. Slobodyanik, O. Nakonechna, N. Strutynska
Effects of substitution of the Strontium atoms with smaller Calcium atoms on the structural features of the Ruddlesden-Popper SrLa2Sc2O7 two-slab compound is established. The crystal structure of orthorhombic Sr0.85Ca0.15La2Sc2O7 phase with maximum degree of substitution was determined by the Rietveld method (Fmmm space group, a = 0.5766(2) nm, b = 0.5743(2) nm, c = 2.0522(7) nm). Comparison of the structural features of SrLa2Sc2O7 and Sr0.85Ca0.15La2Sc2O7 shows that such type of substitution leads to a decrease in the (La,Sr)2 - О2 interblock bond length (from 0.222 (2) nm at x = 0 to 0.215 (1) nm at x = 0.15). The decrease in interblock bond length brings the constitution of the two-dimensional structure Sr1-хCaxLa2Sc2O7 closer to the structure of the three-dimensional perovskite, leads to its instability at х > 0.15 and gives a reason to conclude that this factor causes a limitation of region of the Sr1-хCaxLa2Sc2O7 solid solutions with a slab perovskite-like structure. Presence of such structure changes is the precondition for regulation of structural-dependent features of the materials on the base of scandates alkaline-earth and rare earth metals.
研究了用更小的钙原子取代锶原子对Ruddlesden-Popper SrLa2Sc2O7双板状化合物结构特征的影响。采用Rietveld法测定了具有最大取代度的正交Sr0.85Ca0.15La2Sc2O7相的晶体结构(Fmmm空间群,a = 0.5766(2) nm, b = 0.5743(2) nm, c = 2.0522(7) nm)。对比SrLa2Sc2O7和Sr0.85Ca0.15La2Sc2O7的结构特征表明,这种取代导致(La,Sr)2 - О2嵌段键长度从x = 0时的0.222 (2)nm减小到x = 0.15时的0.215 (1)nm。嵌段键长的减小使二维结构Sr1-хCaxLa2Sc2O7更接近三维钙钛矿结构,导致其在> 0.15处不稳定,并有理由认为这一因素导致Sr1-хCaxLa2Sc2O7固溶体具有板状钙钛矿结构的区域受限。这种结构变化的存在是在碱土和稀土金属基础上调节材料结构依赖特性的前提。
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引用次数: 0
Physicomechanical Properties of Epoxyurethane Biocomposites Strengthened with Hemp Wood Core 麻木芯增强环氧聚氨酯生物复合材料的物理力学性能
IF 0.2 Pub Date : 2021-07-01 DOI: 10.17721/fujcv9i1p9-18
T. Samoilenko, L. Yashchenko, N. Yarova, O. Babich, O. Brovko
Hemp wood core (HWC) filled Si-containing epoxyurethane biocomposites, in which diane epoxy resin was replaced with epoxidized soybean oil (ESO), were obtained. It was shown that the tensile strength of ESO-containing polymer was higher, and the flexural strength was lower than those of original polymer. HWC was especially effective strengthening filler for modified epoxyurethanes, because in that case mechanical properties of composites were higher than those of unfilled polymer matrices. Particularly, flexural and tensile strength of unfilled epoxyurethane with maximum content of ESO were 8.1 and 6.8 MPa respectively, while in corresponding composite they reached 17.3 and 15.7 MPa.
以环氧大豆油(ESO)代替环氧树脂,制备了麻木芯(HWC)填充硅基环氧聚氨酯生物复合材料。结果表明,含eso聚合物的拉伸强度比原聚合物高,而弯曲强度比原聚合物低。HWC是改性环氧聚氨酯特别有效的增强填料,因为在这种情况下,复合材料的力学性能高于未填充的聚合物基体。其中,ESO含量最大的未填充环氧丙烷的抗弯强度和抗拉强度分别为8.1和6.8 MPa,而相应复合材料的抗弯强度和抗拉强度分别为17.3和15.7 MPa。
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引用次数: 1
Synthesis of linear hetarenochromones based on 7-hydroxy-6-formyl(acetyl)chromones 基于7-羟基-6-甲酰基(乙酰基)色酮的线性杂芳烃色酮的合成
IF 0.2 Pub Date : 2021-07-01 DOI: 10.17721/fujcv9i1p70-96
Tatyana Shokol, N. Gorbulenko, Khilya Volodymyr
Fused chromones are attracting increasing attention as novel therapeutic agents due to their wide distribution in nature, effective bioactivities and low toxicity. 6-Carbonyl-7-hydroxychromones proved to be versatile synthons for the synthesis of linear hetarenochromones by annulation of heterocycle to the chromone core. The present review is focused on the syntheses of furo[3,2-g]chromones, pyrano[3,2-g]chromones and some of their N-containing analogues, namely chromeno[6,7-d]isoxazoles, pyrano[3’,2’:6,7]chromeno[4,3-b]pyridine-5,11-diones and pyrano[3’,2’:6,7]chromeno[4,3-c]pyridine-5,11-diones based on the 7-hydroxy-6-formylchromones or 7-hydroxy-6-acetylchromones and shows the current state of research to date. The methods for the synthesis of the starting 7-hydroxy-6-formylchromones and 7-hydroxy-6-acetylchromones have been also mentioned. The biological activity of naturally occurring and modified synthetic linear hetarenochromones has been also represented.
融合色素因其广泛分布、有效的生物活性和低毒性等优点,作为一种新型的治疗药物越来越受到人们的关注。6-羰基-7-羟色胺被证明是一种多用途的合成子,可以通过杂环环化到色胺核心来合成线性的异色胺。本文综述了呋喃[3,2-g]铬、吡喃[3,2-g]铬及其含n类似物,即[6,7-d]异恶唑、吡喃[3 ',2 ':6,7]吡啶- 4,3-b -5,11-二酮和吡喃[3 ',2 ':6,7]吡啶-5,11-二酮在7-羟基-6-甲酰基或7-羟基-6-乙酰基铬基础上的合成,并介绍了迄今为止的研究现状。本文还介绍了起始型7-羟基-6-甲酰色胺酮和7-羟基-6-乙酰色胺酮的合成方法。天然存在的和修饰的合成线性异肾上腺素的生物活性也被描述。
{"title":"Synthesis of linear hetarenochromones based on 7-hydroxy-6-formyl(acetyl)chromones","authors":"Tatyana Shokol, N. Gorbulenko, Khilya Volodymyr","doi":"10.17721/fujcv9i1p70-96","DOIUrl":"https://doi.org/10.17721/fujcv9i1p70-96","url":null,"abstract":"Fused chromones are attracting increasing attention as novel therapeutic agents due to their wide distribution in nature, effective bioactivities and low toxicity. 6-Carbonyl-7-hydroxychromones proved to be versatile synthons for the synthesis of linear hetarenochromones by annulation of heterocycle to the chromone core. The present review is focused on the syntheses of furo[3,2-g]chromones, pyrano[3,2-g]chromones and some of their N-containing analogues, namely chromeno[6,7-d]isoxazoles, pyrano[3’,2’:6,7]chromeno[4,3-b]pyridine-5,11-diones and pyrano[3’,2’:6,7]chromeno[4,3-c]pyridine-5,11-diones based on the 7-hydroxy-6-formylchromones or 7-hydroxy-6-acetylchromones and shows the current state of research to date. The methods for the synthesis of the starting 7-hydroxy-6-formylchromones and 7-hydroxy-6-acetylchromones have been also mentioned. The biological activity of naturally occurring and modified synthetic linear hetarenochromones has been also represented.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.2,"publicationDate":"2021-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48888804","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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French-Ukrainian Journal of Chemistry
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