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Interspecies Quantitative Structure-Toxicity-Toxicity Relationships for Predicting the Acute Toxicity of Organophosphorous Compounds 预测有机磷化合物急性毒性的种间定量结构-毒性-毒性关系
ECSOC-25 Pub Date : 2021-11-13 DOI: 10.3390/ecsoc-25-11672
G. Ilia, A. Borota, S. Funar-Timofei
{"title":"Interspecies Quantitative Structure-Toxicity-Toxicity Relationships for Predicting the Acute Toxicity of Organophosphorous Compounds","authors":"G. Ilia, A. Borota, S. Funar-Timofei","doi":"10.3390/ecsoc-25-11672","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11672","url":null,"abstract":": Median lethal concentration values are commonly used to express the relative risk related to the acute toxicity of chemicals. In this paper, we considered rat and mouse acute toxicity (LD 50 ) data of organophosphorous compounds (OPs) with diverse structures. Interspecies QSTTR (quantitative structure-toxicity–toxicity relationships) models were developed to predict the mouse oral acute toxicity using the multiple linear regression (MLR) approach. Descriptors were calculated from the OPs structures optimized by molecular mechanics calculations. Model validation was performed using several statistical parameters. The results suggest the suitability of the developed QSTTR models to reliably predict the acute toxicity of OPs.","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84983344","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
Transformation of Dialkyl-Substituted Alkynes under the Action of the TaCl5-Mg and NbCl5-Mg Reagent System 二烷基取代炔在TaCl5-Mg和NbCl5-Mg试剂体系作用下的转化
ECSOC-25 Pub Date : 2021-11-13 DOI: 10.3390/ecsoc-25-11680
A. Gabdullin, O. Mozgovoj, R. Kadikova, I. Ramazanov, U. Dzhemilev
{"title":"Transformation of Dialkyl-Substituted Alkynes under the Action of the TaCl5-Mg and NbCl5-Mg Reagent System","authors":"A. Gabdullin, O. Mozgovoj, R. Kadikova, I. Ramazanov, U. Dzhemilev","doi":"10.3390/ecsoc-25-11680","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11680","url":null,"abstract":": A regioselective method for the preparation of p -tolyl-substituted alkanes based on the reaction of dialkyl-substituted alkynes with 4 equiv. of TaCl 5 or NbCl 5 in the presence of stoichiometric amounts of metallic magnesium in toluene solution. It was found that the reaction of 5-decyne with the TaCl 5 - M reagent system (where М = Mg, Zn, Fe, Sm, Al, Mn) in a toluene sol u-tion is accompanied by the selective formation of 1-(decan-5-yl)-4-methylbenzene in a high yield (79 – 90%). The effect of solvents on the selectivity of the conversion of 5-decyne under the action of the TaCl 5 -Mg reagent system has been studied.","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83469190","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
Greener Synthesis, In-Silico and Theoretical Analysis of Hydrazides as Potential Antituberculosis Agents (Part 1) 肼类潜在抗结核药物的绿色合成、硅合成及理论分析(一)
ECSOC-25 Pub Date : 2021-11-13 DOI: 10.3390/ecsoc-25-11655
Suraj N. Mali, Anima Pandey, B. Thorat, Chin‐Hung Lai
{"title":"Greener Synthesis, In-Silico and Theoretical Analysis of Hydrazides as Potential Antituberculosis Agents (Part 1)","authors":"Suraj N. Mali, Anima Pandey, B. Thorat, Chin‐Hung Lai","doi":"10.3390/ecsoc-25-11655","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11655","url":null,"abstract":"","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88180050","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
Preparation and Characterization of a Three-Component Composite Based on Polymethylmetacrylate Applied as Bone Cement 基于聚甲基丙烯酸甲酯的三组分复合骨水泥的制备与表征
ECSOC-25 Pub Date : 2021-11-13 DOI: 10.3390/ecsoc-25-11678
Saeedreza Kordbache, Edris Jamshidi, F. Manteghi
{"title":"Preparation and Characterization of a Three-Component Composite Based on Polymethylmetacrylate Applied as Bone Cement","authors":"Saeedreza Kordbache, Edris Jamshidi, F. Manteghi","doi":"10.3390/ecsoc-25-11678","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11678","url":null,"abstract":"","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91506006","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
N,N-Dimethyl-4-amino-2,1,3-benzothiadiazole: Synthesis and Luminescent Solvatochromism N,N-二甲基-4-氨基-2,1,3-苯并噻吩二唑的合成及其发光溶剂致色性
ECSOC-25 Pub Date : 2021-11-13 DOI: 10.3390/ecsoc-25-11658
V. Ferraro, M. Girotto, M. Bortoluzzi
{"title":"N,N-Dimethyl-4-amino-2,1,3-benzothiadiazole: Synthesis and Luminescent Solvatochromism","authors":"V. Ferraro, M. Girotto, M. Bortoluzzi","doi":"10.3390/ecsoc-25-11658","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11658","url":null,"abstract":": N , N -Dimethyl-4-amino-2,1,3-benzothiadiazole (BTD NMe2 ) was synthesized from the commercially available 2,1,3-benzothiadiazole (BTD) by nitration in a sulfonitric mixture, followed by a reduction of the nitro group and subsequent methylation with iodomethane. BTD NMe2 was fully characterized by means of nuclear magnetic resonance (NMR) and infrared spectroscopy. The solutions of BTD NMe2 in common organic solvents revealed to be appreciably luminescent in the visible range. The electronic transitions related to the absorption and emission properties were associated with the HOMO–LUMO energy gap by means of electrochemical measurements and DFT calculations. Finally, BTD NMe2 was successfully used to prepare luminescent-doped poly(methyl methacrylate) samples.","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88145345","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
Covalent Binding of C60 Fullerene to Quadricyclanes A Synthetic Avenue to Hexamethanofullerenes with Promising Antitumor Activity C60富勒烯与四环类化合物的共价结合——一种具有良好抗肿瘤活性的六甲基富勒烯合成途径
ECSOC-25 Pub Date : 2021-11-13 DOI: 10.3390/ecsoc-25-11649
A. Akhmetov, Z. Sadretdinova, L. Dzhemileva, A. Tuktarov, U. Dzhemilev
{"title":"Covalent Binding of C60 Fullerene to Quadricyclanes A Synthetic Avenue to Hexamethanofullerenes with Promising Antitumor Activity","authors":"A. Akhmetov, Z. Sadretdinova, L. Dzhemileva, A. Tuktarov, U. Dzhemilev","doi":"10.3390/ecsoc-25-11649","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11649","url":null,"abstract":": The Bingel-Hirsch reaction was used to synthesize two new hexamethanofullerenes containing six quadricyclane fragments. Preliminary experiments have established that the synthesized compounds have a high antitumor effect in combination with cisplatin on human T-lymphoblastic leukemia cells (Jurkat cells). the activity of hexamethanofullerenes in on leukemia cells (Jurkat a significant (10-fold) increase in the number of dead cells in comparison with previously synthesized monomethanofullerenes containing one quadricyclane fragment.","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75825950","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
Exploring New Mitochondria-Targetable Theragnostic styrylBODIPYs 探索新的线粒体靶向治疗性styylbodipys
ECSOC-25 Pub Date : 2021-11-13 DOI: 10.3390/ecsoc-25-11677
Tania Mazuelo, S. Serrano, Fernando García-Garrido, Josué Jiménez, Carolina Díaz-Norambuena, B. L. Maroto, Florencio Moreno, J. Bañuelos, A. R. Agarrabeitia, Ángeles Villanueva, S. D. L. Moya, M. Ortiz
{"title":"Exploring New Mitochondria-Targetable Theragnostic styrylBODIPYs","authors":"Tania Mazuelo, S. Serrano, Fernando García-Garrido, Josué Jiménez, Carolina Díaz-Norambuena, B. L. Maroto, Florencio Moreno, J. Bañuelos, A. R. Agarrabeitia, Ángeles Villanueva, S. D. L. Moya, M. Ortiz","doi":"10.3390/ecsoc-25-11677","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11677","url":null,"abstract":": Two analogues of a previous mitochondria-targetable theragnostic styrylBODIPY have been designed, synthesized and submitted to preliminary studies in order to explore their capability to act as new theragnostic agents with absorption in the red region. The new dyes are obtained through a straightforward and low-cost synthetic protocol, and have styryl moieties bearing non-delocalized cations (trimethylammonium) attached to the BODIPY through a spacer, or directly linked. Preliminary results over of them in cell bioimaging showed internalization into HeLa cells and accumulation into mitochondria. Photodynamic therapy was also analyzed, demonstrating the viability of this red styrylBODIPY as mitochondria-targetable phototheragnostic agent.","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77232462","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
Multicomponent Reactions of Isocyanides for the Preparation of Low Molecular Weight Gelators: Preliminary Studies 异氰酸酯多组分反应制备低分子量凝胶的初步研究
ECSOC-25 Pub Date : 2021-11-13 DOI: 10.3390/ecsoc-25-11668
J. L. Ramiro, C. Marcos, A. Neo
{"title":"Multicomponent Reactions of Isocyanides for the Preparation of Low Molecular Weight Gelators: Preliminary Studies","authors":"J. L. Ramiro, C. Marcos, A. Neo","doi":"10.3390/ecsoc-25-11668","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11668","url":null,"abstract":": Low molecular weight gelators, LMWG, are small molecules that can self-associate in organic solvents or in water to form fibrous supramolecular architectures and three-dimensional networks that present important applications in several fields. Although various strategies are known for the synthesis of this type of compounds, these are commonly hampered by the use of long multi-step processes that include the protection and deprotection of functional groups. Therefore, it is essential to find direct and robust reactions that allow introducing the complexity and structural diversity necessary to obtain tailor-made functional materials in a simple and efficient way. A promising approach to this end is the use of multicomponent reactions. Based in our experience in this field, here we report our studies aimed at the use of multicomponent reactions of isocyanides to prepare LMWG.","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79877627","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
Hybrid Molecules Based on Fullerene C60 and Spiropyrans as a Promising Approach to the Creation of Anticancer Drugs 基于富勒烯C60和螺吡喃的杂化分子是一种有前景的抗癌药物制备方法
ECSOC-25 Pub Date : 2021-11-13 DOI: 10.3390/ecsoc-25-11656
A. A. Khuzin, L. L. Khuzina, A. Tuktarov, U. Dzhemilev
{"title":"Hybrid Molecules Based on Fullerene C60 and Spiropyrans as a Promising Approach to the Creation of Anticancer Drugs","authors":"A. A. Khuzin, L. L. Khuzina, A. Tuktarov, U. Dzhemilev","doi":"10.3390/ecsoc-25-11656","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11656","url":null,"abstract":"","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82765562","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
Investigation of Interactions of ortho- and para-N-Aryl-Substituted 2-Trifluoromethylcinnamanilides 邻芳基和对n -芳基取代的2-三氟甲基肉桂苯胺的相互作用研究
ECSOC-25 Pub Date : 2021-11-13 DOI: 10.3390/ecsoc-25-11651
Dominika Pindjaková, Lucia Vráblová, Tomas Strharsky, J. Kos, J. Jampílek
{"title":"Investigation of Interactions of ortho- and para-N-Aryl-Substituted 2-Trifluoromethylcinnamanilides","authors":"Dominika Pindjaková, Lucia Vráblová, Tomas Strharsky, J. Kos, J. Jampílek","doi":"10.3390/ecsoc-25-11651","DOIUrl":"https://doi.org/10.3390/ecsoc-25-11651","url":null,"abstract":"","PeriodicalId":11441,"journal":{"name":"ECSOC-25","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83977716","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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