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French-Ukrainian Journal of Chemistry最新文献

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Identification of Potential Ligands of the Main Protease of Coronavirus SARS-CoV-2 (2019-nCoV) Using Multimodal Generative Neural-Networks 利用多模态生成神经网络识别冠状病毒SARS-CoV-2 (2019-nCoV)主要蛋白酶的潜在配体
IF 0.2
French-Ukrainian Journal of Chemistry Pub Date : 2022-01-01 DOI: 10.17721/fujcv10i1p30-47
S. R. Zia
{"title":"Identification of Potential Ligands of the Main Protease of Coronavirus SARS-CoV-2 (2019-nCoV) Using Multimodal Generative Neural-Networks","authors":"S. R. Zia","doi":"10.17721/fujcv10i1p30-47","DOIUrl":"https://doi.org/10.17721/fujcv10i1p30-47","url":null,"abstract":"The recent outbreak of coronavirus disease 2019 (COVID-19) is posing a global threat to human population. The pandemic caused by novel coronavirus (2019-nCoV), also called as severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2); first emerged in Wuhan city, Hubei province of China in December 2019. The rapid human to human transmission has caused the contagion to spread world-wide affecting 244,385,444 (244.4 million) people globally causing 4,961,489 (5 million) fatalities dated by 27 October 2021. At present, 6,697,607,393 (6.7 billion) vaccine doses have been administered dated by 27 October 2021, for the prevention of COVID-19 infections. Even so, this critical and threatening situation of pandemic and due to various variants’ emergence, the pandemic control has become challenging; this calls for gigantic efforts to find new potent drug candidates and effective therapeutic approaches against the virulent respiratory disease of COVID-19. In the respiratory morbidities of COVID-19, the functionally crucial drug target for the antiviral treatment could be the main protease/3-chymotrypsin protease (Mpro/3CLpro) enzyme that is primarily involved in viral maturation and replication. In view of this, in the current study I have designed a library of small molecules against the main protease (Mpro) of coronavirus SARS-CoV-2 (2019-nCoV) by using multimodal generative neural-networks. The scaffold-based molecular docking of the series of compounds at the active site of the protein was performed; binding poses of the molecules were evaluated and protein-ligand interaction studies followed by the binding affinity calculations validated the findings. I have identified a number of small promising lead compounds that could serve as potential inhibitors of the main protease (Mpro) enzyme of coronavirus SARS-CoV-2 (2019-nCoV). This study would serve as a step forward in the development of effective antiviral therapeutic agents against the COVID-19.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67432789","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
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
French-Ukrainian Journal of Chemistry Pub Date : 2022-01-01 DOI: 10.17721/fujcv10i1p155-174
A. Chumak, Ruslana Khodzhaeva, Olena Kharchenko, V. Kotlyar, O. Kolomoitsev, Andrii Doroshenko
{"title":"Complexation of 1,3-dihetaryl-5-phenyl-2-pyrazoline Derivatives with Polyvalent Metal Ions: Quantum Chemical Modeling and Experimental Investigation","authors":"A. Chumak, Ruslana Khodzhaeva, Olena Kharchenko, V. Kotlyar, O. Kolomoitsev, Andrii Doroshenko","doi":"10.17721/fujcv10i1p155-174","DOIUrl":"https://doi.org/10.17721/fujcv10i1p155-174","url":null,"abstract":"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”.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67432636","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
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
French-Ukrainian Journal of Chemistry Pub Date : 2022-01-01 DOI: 10.17721/fujcv10i1p1-12
M. Blazheyevskiy, Y. Serdiukova, S. Karpova
{"title":"Development and Validation of a Simple Procedure for the Kinetic Spectrophotometric Quantitative Determination of Ceftriaxone Using Potassium Caroate","authors":"M. Blazheyevskiy, Y. Serdiukova, S. Karpova","doi":"10.17721/fujcv10i1p1-12","DOIUrl":"https://doi.org/10.17721/fujcv10i1p1-12","url":null,"abstract":"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.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67432680","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
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
French-Ukrainian Journal of Chemistry Pub Date : 2022-01-01 DOI: 10.17721/fujcv10i1p84-100
I. Sokolovskaya
{"title":"Features of Indicators of Blood General Clinical Analysis and the Summary Analysis of an Organism’s General Reactivity at Chronic Inflammatory Process","authors":"I. Sokolovskaya","doi":"10.17721/fujcv10i1p84-100","DOIUrl":"https://doi.org/10.17721/fujcv10i1p84-100","url":null,"abstract":"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.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.2,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"67433068","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
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
French-Ukrainian Journal of Chemistry Pub Date : 2021-07-01 DOI: 10.17721/fujcv9i1p63-69
O. Drobotun, M. Kolotilov, M. Safonov
{"title":"Relationship of the content of vitamin D and melatonin in blood serum and pineal gland calcifications in patients with malignant bone tumors","authors":"O. Drobotun, M. Kolotilov, M. Safonov","doi":"10.17721/fujcv9i1p63-69","DOIUrl":"https://doi.org/10.17721/fujcv9i1p63-69","url":null,"abstract":"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.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":"1 1","pages":""},"PeriodicalIF":0.2,"publicationDate":"2021-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43530185","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: 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
French-Ukrainian Journal of Chemistry Pub Date : 2021-07-01 DOI: 10.17721/fujcv9i1p1-8
Patrick Onen, James Watmon, Timothy Omara, Daniel Ocira
{"title":"Aflatoxin content and health risks associated with consumption of some herbal products sold in Kampala, Uganda","authors":"Patrick Onen, James Watmon, Timothy Omara, Daniel Ocira","doi":"10.17721/fujcv9i1p1-8","DOIUrl":"https://doi.org/10.17721/fujcv9i1p1-8","url":null,"abstract":"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.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.2,"publicationDate":"2021-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48289502","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: 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
French-Ukrainian Journal of Chemistry Pub Date : 2021-07-01 DOI: 10.17721/fujcv9i1p31-43
S. Kurta, Mаria Yakubiak, O. Khatsevich
{"title":"Chemistry and technology of roasting and extracting different types of coffees with preservation of taste and aromas","authors":"S. Kurta, Mаria Yakubiak, O. Khatsevich","doi":"10.17721/fujcv9i1p31-43","DOIUrl":"https://doi.org/10.17721/fujcv9i1p31-43","url":null,"abstract":"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.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.2,"publicationDate":"2021-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48338679","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
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
French-Ukrainian Journal of Chemistry Pub Date : 2021-07-01 DOI: 10.17721/fujcv9i1p44-50
Y. Titov, N. Belyavina, M. Slobodyanik, O. Nakonechna, N. Strutynska
{"title":"Effect of strontium atoms substitution on the features of two-slab structure of Sr1-xCaxLa2Sc2O7 scandates","authors":"Y. Titov, N. Belyavina, M. Slobodyanik, O. Nakonechna, N. Strutynska","doi":"10.17721/fujcv9i1p44-50","DOIUrl":"https://doi.org/10.17721/fujcv9i1p44-50","url":null,"abstract":"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.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.2,"publicationDate":"2021-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48066743","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
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
French-Ukrainian Journal of Chemistry Pub Date : 2021-07-01 DOI: 10.17721/fujcv9i1p9-18
T. Samoilenko, L. Yashchenko, N. Yarova, O. Babich, O. Brovko
{"title":"Physicomechanical Properties of Epoxyurethane Biocomposites Strengthened with Hemp Wood Core","authors":"T. Samoilenko, L. Yashchenko, N. Yarova, O. Babich, O. Brovko","doi":"10.17721/fujcv9i1p9-18","DOIUrl":"https://doi.org/10.17721/fujcv9i1p9-18","url":null,"abstract":"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.","PeriodicalId":42056,"journal":{"name":"French-Ukrainian Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":0.2,"publicationDate":"2021-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47455004","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: 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
French-Ukrainian Journal of Chemistry Pub Date : 2021-07-01 DOI: 10.17721/fujcv9i1p70-96
Tatyana Shokol, N. Gorbulenko, Khilya Volodymyr
{"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":" ","pages":""},"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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