首页 > 最新文献

The 26th International Electronic Conference on Synthetic Organic Chemistry最新文献

英文 中文
In-Silico Approaches for Molecular Characterization and Structure-Based Functional Annotation of the Matrix Protein from Nipah henipavirus  尼帕亨尼帕病毒基质蛋白的分子表征和基于结构的功能注释的计算机方法
Pub Date : 2022-11-14 DOI: 10.3390/ecsoc-26-13522
A. S. M. Saikat, Apurbo Kumar Paul, Dipta Dey, R. Das, Madhab C. Das
: Nipah henipavirus is an emerging RNA virus that poses a danger to world safety due to its high fatality rate. The Nipah virus has caused several illness epidemics in South and Southeast Asia. The matrix protein of Nipah henipavirus plays a crucial function in linking the viral envelope to the virus core. Connecting the viral envelope to the virus core is critical for virus assembly. Through analyses of structural and functional protein explanations, bioinformatics tools can aid in our comprehension of the protein. This study intends to provide structural and functional annotations to proteins. Using in silico approaches, the analysis also assigns the protein’s physicochemical properties, three-dimensional structure, and functional annotation. The in silico research validated the protein’s hydrophilic nature and alpha ( α ) helix-dominated secondary structure. The protein’s tertiary structure model is generally consistent based on various quality evaluation approaches. The functional explanation claimed that the protein is a structural protein that connects the viral envelope to the virus core, a protein that is necessary for virus assembly. This study reveals the importance of the matrix protein as a functional protein needed by Nipah henipavirus .
尼帕-亨尼帕病毒是一种新出现的RNA病毒,由于其高致死率,对世界安全构成威胁。尼帕病毒在南亚和东南亚引起了几次疾病流行。尼帕-亨尼帕病毒的基质蛋白在将病毒包膜与病毒核心连接方面起着至关重要的作用。将病毒包膜连接到病毒核心对于病毒组装至关重要。通过对蛋白质结构和功能解释的分析,生物信息学工具可以帮助我们理解蛋白质。本研究旨在为蛋白质提供结构和功能注释。使用计算机方法,分析还分配了蛋白质的物理化学性质、三维结构和功能注释。计算机实验证实了该蛋白的亲水性和α (α)螺旋主导的二级结构。基于各种质量评价方法,蛋白质的三级结构模型总体上是一致的。功能解释认为,该蛋白是连接病毒包膜和病毒核心的结构蛋白,是病毒组装所必需的蛋白质。本研究揭示了基质蛋白作为尼帕-亨尼帕病毒所需的功能蛋白的重要性。
{"title":"In-Silico Approaches for Molecular Characterization and Structure-Based Functional Annotation of the Matrix Protein from Nipah henipavirus ","authors":"A. S. M. Saikat, Apurbo Kumar Paul, Dipta Dey, R. Das, Madhab C. Das","doi":"10.3390/ecsoc-26-13522","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13522","url":null,"abstract":": Nipah henipavirus is an emerging RNA virus that poses a danger to world safety due to its high fatality rate. The Nipah virus has caused several illness epidemics in South and Southeast Asia. The matrix protein of Nipah henipavirus plays a crucial function in linking the viral envelope to the virus core. Connecting the viral envelope to the virus core is critical for virus assembly. Through analyses of structural and functional protein explanations, bioinformatics tools can aid in our comprehension of the protein. This study intends to provide structural and functional annotations to proteins. Using in silico approaches, the analysis also assigns the protein’s physicochemical properties, three-dimensional structure, and functional annotation. The in silico research validated the protein’s hydrophilic nature and alpha ( α ) helix-dominated secondary structure. The protein’s tertiary structure model is generally consistent based on various quality evaluation approaches. The functional explanation claimed that the protein is a structural protein that connects the viral envelope to the virus core, a protein that is necessary for virus assembly. This study reveals the importance of the matrix protein as a functional protein needed by Nipah henipavirus .","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129836448","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: 9
Use of Oxidative Coupling Strategy as a Means to Increase In Vitro Antioxidant Activity of Vanillin Derivatives 利用氧化偶联策略提高香兰素衍生物的体外抗氧化活性
Pub Date : 2022-11-14 DOI: 10.3390/ecsoc-26-13553
Leandro G. Gutierrez, Ana P. Reinick, Carla M. Ormachea, Vanina A. Guntero, C. Ferretti
: The aim of this study was to investigate the antioxidant properties in vitro of three different vanillic dimmers (Compounds 1a–c ). They were synthesized through an oxidative coupling strategy in good yields. The targeted compounds were found to be highly active for the total antioxidant assay, as well as for the lipid peroxidation test. All investigated compounds exhibited superior or comparable antioxidant capacity in comparison to precursor vanillin, proving that oxidative coupling is a great strategy to increase the antioxidant behavior of vanillin derivatives.
本研究的目的是研究三种不同香草香二聚体(化合物1a-c)的体外抗氧化性能。它们是通过氧化偶联策略合成的,收率高。目标化合物被发现是高度活跃的总抗氧化试验,以及脂质过氧化试验。与前体香兰素相比,所有被研究的化合物都表现出优越或相当的抗氧化能力,证明氧化偶联是提高香兰素衍生物抗氧化性能的重要策略。
{"title":"Use of Oxidative Coupling Strategy as a Means to Increase In Vitro Antioxidant Activity of Vanillin Derivatives","authors":"Leandro G. Gutierrez, Ana P. Reinick, Carla M. Ormachea, Vanina A. Guntero, C. Ferretti","doi":"10.3390/ecsoc-26-13553","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13553","url":null,"abstract":": The aim of this study was to investigate the antioxidant properties in vitro of three different vanillic dimmers (Compounds 1a–c ). They were synthesized through an oxidative coupling strategy in good yields. The targeted compounds were found to be highly active for the total antioxidant assay, as well as for the lipid peroxidation test. All investigated compounds exhibited superior or comparable antioxidant capacity in comparison to precursor vanillin, proving that oxidative coupling is a great strategy to increase the antioxidant behavior of vanillin derivatives.","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131080312","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 of New Effective Methods for the Synthesis of Lembehynes A–C Exhibiting Cytotoxic and Neuritogenic Activity 具有细胞毒性和神经生成活性的Lembehynes A-C合成新方法的研究
Pub Date : 2022-11-14 DOI: 10.3390/ecsoc-26-13524
A. Makarov, L. Dzhemileva, E. K. Makarova, U. Dzhemilev
: This report presents data on our studies on the preparation of the precursor lembehyne A and the complete stereoselective synthesis of natural lembehynes B and C, which have cytotoxic and neuritogenic activity. All methods and approaches to the synthesis of the above-mentioned lembehynes presented in this report are based on the use of the catalytic cross-cyclomagnesiation of 1,2-dienes (Dzhemilev reaction) at the key stage of the synthesis.
本文报道了前体lembehynes A的制备和具有细胞毒性和神经生成活性的天然lembehynes B和C的完全立体选择性合成的研究数据。本报告所介绍的合成上述lembehynes的所有方法和途径都是基于在合成的关键阶段使用1,2-二烯的催化交叉环吸附(Dzhemilev反应)。
{"title":"Development of New Effective Methods for the Synthesis of Lembehynes A–C Exhibiting Cytotoxic and Neuritogenic Activity","authors":"A. Makarov, L. Dzhemileva, E. K. Makarova, U. Dzhemilev","doi":"10.3390/ecsoc-26-13524","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13524","url":null,"abstract":": This report presents data on our studies on the preparation of the precursor lembehyne A and the complete stereoselective synthesis of natural lembehynes B and C, which have cytotoxic and neuritogenic activity. All methods and approaches to the synthesis of the above-mentioned lembehynes presented in this report are based on the use of the catalytic cross-cyclomagnesiation of 1,2-dienes (Dzhemilev reaction) at the key stage of the synthesis.","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133465741","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
Preparation and Hydro-Lipophilic Properties of Monosubstituted N-Aryl-4-hydroxyquinoline-3-carboxanilides 单取代n -芳基-4-羟基喹啉-3-羧基苯胺的制备及其亲水亲脂性
Pub Date : 2022-11-14 DOI: 10.3390/ecsoc-26-13548
T. Goněc, Lucia Vráblová, Dominika Pindjaková, Tomas Strharsky, M. Oravec, J. Jampílek
: A series of twenty-two monosubstituted N -aryl-4-hydroxyquinoline-3-carboxanilides designed as dual anti-invasive agents was prepared and characterized. Lipophilicity significantly affects biological activities of compounds and ADME properties; therefore, the lipo-hydrophilic properties of these 4-hydroxyquinoline-3-carboxanilides were investigated. All the derivatives were analyzed using reversed-phase high-performance liquid chromatography. The procedure was carried out under isocratic conditions with methanol as the organic modifier in the mobile phase using an end-capped non-polar C18 stationary reversed-phase column. In this study, correlations between the logarithm of the capacity factor k and log P /Clog P values calculated using various methods are discussed, as well as the relationships between lipophilicity and chemical structure of the studied compounds.
制备了22种单取代N -芳基-4-羟基喹啉-3-羧基苯胺类双抗侵入剂,并对其进行了表征。亲脂性显著影响化合物的生物活性和ADME性能;因此,对这些4-羟基喹啉-3-羧基苯胺类化合物的亲脂性进行了研究。所有衍生物均采用反相高效液相色谱分析。在等温条件下,以甲醇为有机改性剂,在流动相中使用端盖非极性C18固定反相柱。在本研究中,讨论了容量因子k的对数与使用各种方法计算的log P /Clog P值之间的相关性,以及所研究化合物的亲脂性与化学结构之间的关系。
{"title":"Preparation and Hydro-Lipophilic Properties of Monosubstituted N-Aryl-4-hydroxyquinoline-3-carboxanilides","authors":"T. Goněc, Lucia Vráblová, Dominika Pindjaková, Tomas Strharsky, M. Oravec, J. Jampílek","doi":"10.3390/ecsoc-26-13548","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13548","url":null,"abstract":": A series of twenty-two monosubstituted N -aryl-4-hydroxyquinoline-3-carboxanilides designed as dual anti-invasive agents was prepared and characterized. Lipophilicity significantly affects biological activities of compounds and ADME properties; therefore, the lipo-hydrophilic properties of these 4-hydroxyquinoline-3-carboxanilides were investigated. All the derivatives were analyzed using reversed-phase high-performance liquid chromatography. The procedure was carried out under isocratic conditions with methanol as the organic modifier in the mobile phase using an end-capped non-polar C18 stationary reversed-phase column. In this study, correlations between the logarithm of the capacity factor k and log P /Clog P values calculated using various methods are discussed, as well as the relationships between lipophilicity and chemical structure of the studied compounds.","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"101 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114972411","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
Nematicidal Activity of Oxygen-Containing Aliphatic Compounds on Bursaphelenchus xylophilus, B. mucronatus and B. fraudulentus  含氧脂肪族化合物对木桐、大叶桐和假叶桐的杀线虫活性研究
Pub Date : 2022-11-14 DOI: 10.3390/ecsoc-26-13536
Tomás Cavaco, Diogo Gonçalves, A. Pombo, C. Moiteiro, M. Inácio, Jorge M. S. Faria
: The pinewood nematode (PWN), Bursaphelenchus xylophilus , the causal agent of pine-wilt disease (PWD), is a threat to Pinus forests in Asia and Europe. Bursaphelenchus mucronatus and B. fraudulentus are closely related non-pathogenic pine-wood nematodes. In the present work, four medium-chain aliphatic alcohols (C10 to C13) were evaluated in direct-contact bioassays against B. xylophilus , B. mucronatus and B. fraudulentus . The compounds showed high nematicidal activity against the species tested. The lowest values for half-maximal effective concentrations (EC 50 ) were determined in B. xylophilus and B. fraudulentus , suggesting a higher sensibility to these compounds. Further bioassays will include compounds with different chain lengths and functional groups to explore the diversity in the activity of oxygen-containing aliphatic compounds for a more targeted sustainable-control strategy for the PWN.
松材线虫(Bursaphelenchus xylophilus)是松材枯萎病(PWD)的致病因子,对亚洲和欧洲的松林构成威胁。巨松线虫与假松线虫是亲缘关系较近的非致病性松材线虫。采用直接接触法研究了四种中链脂肪醇(C10 ~ C13)对嗜木芽孢杆菌、巨绿芽孢杆菌和欺诈芽孢杆菌的生物活性。这些化合物对被试物种具有较高的杀线虫活性。半最大有效浓度(ec50)的最低值在嗜木芽孢杆菌和假芽孢杆菌中测定,表明它们对这些化合物具有较高的敏感性。进一步的生物测定将包括不同链长和官能团的化合物,以探索含氧脂肪化合物活性的多样性,为PWN提供更有针对性的可持续控制策略。
{"title":"Nematicidal Activity of Oxygen-Containing Aliphatic Compounds on Bursaphelenchus xylophilus, B. mucronatus and B. fraudulentus ","authors":"Tomás Cavaco, Diogo Gonçalves, A. Pombo, C. Moiteiro, M. Inácio, Jorge M. S. Faria","doi":"10.3390/ecsoc-26-13536","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13536","url":null,"abstract":": The pinewood nematode (PWN), Bursaphelenchus xylophilus , the causal agent of pine-wilt disease (PWD), is a threat to Pinus forests in Asia and Europe. Bursaphelenchus mucronatus and B. fraudulentus are closely related non-pathogenic pine-wood nematodes. In the present work, four medium-chain aliphatic alcohols (C10 to C13) were evaluated in direct-contact bioassays against B. xylophilus , B. mucronatus and B. fraudulentus . The compounds showed high nematicidal activity against the species tested. The lowest values for half-maximal effective concentrations (EC 50 ) were determined in B. xylophilus and B. fraudulentus , suggesting a higher sensibility to these compounds. Further bioassays will include compounds with different chain lengths and functional groups to explore the diversity in the activity of oxygen-containing aliphatic compounds for a more targeted sustainable-control strategy for the PWN.","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"65 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114140425","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
Cyclodextrin-Based Host–Guest Supramolecular Nanofibrous Composite for Biomedical Applications 基于环糊精的生物医学应用超分子纳米纤维复合材料
Pub Date : 2022-11-14 DOI: 10.3390/ecsoc-26-13523
Salim Ullah, Zahid Hussain, Li Wang, Ismat Ullah, Shahnawaz Mehmood, Bingqing Luo, Yuehu Zhang, M. W. Ghani, R. Pei, Jine Wang
: Cyclodextrins (CDs) are macrocyclic oligosaccharides, containing between six and eight alpha(1 → 4)-linked glucopyranoses. CDs have a hydrophobic cone-shaped internal cavity and a hydrophilic exterior surface. They form non-covalent inclusion complexes (ICs) with various drugs by trapping the full or partial inclusions in their cavity. Supramolecular ICs have gained attention in engineering entrapped drug performance field due to their potential to protect and modify the physicochemical properties of entrapped lipophilic and volatile drugs. However, the poor structural and mechanical properties of pure CD-ICs could restrict their application and the need for a suitable carrier system. Electrospun nanofibers have been the center of attention for biomedical applications due to their tunable physicochemical properties. Recent studies have highlighted that the entrapment of drug/CD-based ICs into nanofibers is an active research area since it facilitates high encapsulation, it modulates the release profile of the guest, integrates multi-type drugs, and leads to a synergistic effect. This mini-review first summarizes the potential benefits and shortcomings of drug/CD-ICs and nanofibers, and then, we discuss the advancements in the fabrication and characteristics of CD-ICs embedded nanofibers, along with some practical suggestions for potential biomedical applications.
环糊精(cd)是一种大环低聚糖,含有6 - 8个α(1→4)-连接的葡萄糖醛酸。CDs具有疏水的锥形内腔和亲水的外表面。它们通过将全部或部分包涵体捕获在其腔内,与各种药物形成非共价包涵体(ICs)。超分子集成电路由于具有保护和改变包埋的亲脂性和挥发性药物理化性质的潜力,在工程包埋药物性能领域受到了广泛关注。然而,纯CD-ICs较差的结构和力学性能限制了它们的应用和对合适载流子系统的需求。电纺丝纳米纤维由于其可调的物理化学性质而成为生物医学应用的关注焦点。最近的研究表明,基于药物/ cd的集成电路包埋在纳米纤维中是一个活跃的研究领域,因为它有助于高封装,调节客体的释放特征,整合多种类型的药物,并导致协同效应。本文首先总结了药物/ cd - ic和纳米纤维的潜在优点和缺点,然后讨论了嵌入cd - ic的纳米纤维的制备和特性的进展,并对潜在的生物医学应用提出了一些实际建议。
{"title":"Cyclodextrin-Based Host–Guest Supramolecular Nanofibrous Composite for Biomedical Applications","authors":"Salim Ullah, Zahid Hussain, Li Wang, Ismat Ullah, Shahnawaz Mehmood, Bingqing Luo, Yuehu Zhang, M. W. Ghani, R. Pei, Jine Wang","doi":"10.3390/ecsoc-26-13523","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13523","url":null,"abstract":": Cyclodextrins (CDs) are macrocyclic oligosaccharides, containing between six and eight alpha(1 → 4)-linked glucopyranoses. CDs have a hydrophobic cone-shaped internal cavity and a hydrophilic exterior surface. They form non-covalent inclusion complexes (ICs) with various drugs by trapping the full or partial inclusions in their cavity. Supramolecular ICs have gained attention in engineering entrapped drug performance field due to their potential to protect and modify the physicochemical properties of entrapped lipophilic and volatile drugs. However, the poor structural and mechanical properties of pure CD-ICs could restrict their application and the need for a suitable carrier system. Electrospun nanofibers have been the center of attention for biomedical applications due to their tunable physicochemical properties. Recent studies have highlighted that the entrapment of drug/CD-based ICs into nanofibers is an active research area since it facilitates high encapsulation, it modulates the release profile of the guest, integrates multi-type drugs, and leads to a synergistic effect. This mini-review first summarizes the potential benefits and shortcomings of drug/CD-ICs and nanofibers, and then, we discuss the advancements in the fabrication and characteristics of CD-ICs embedded nanofibers, along with some practical suggestions for potential biomedical applications.","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"74 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114222048","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
Computational Revision of the Mechanism of the Thorpe Reaction 索普反应机理的计算修正
Pub Date : 2022-11-14 DOI: 10.3390/ecsoc-26-13550
Victor A. Lucas-Rosales, M. García-Revilla, J. Jiménez‐Halla
: The Thorpe reaction is described as a self-condensation of nitriles in the presence of a basic catalyst producing β -enaminonitriles. We performed theoretical calculations within the Density Functional Theory (DFT) framework at the ω B97XD/def2-svpd level to explore different mechanistic proposals when propionitrile is used as a reagent and sodium ethoxide (EtONa) as a catalyst. Furthermore, the influence of different solvents, such as ethanol (EtOH), tetrahydrofuran (THF), 1,2-dimethoxyethane (DME), and propionitrile (EtCN), was assessed. Finally, we also evaluated the effect of the fluorine group (-F), compared to the methyl group (-CH 3 ), substituted in the α position of acetonitrile (MeCN). Our theoretical findings agree with different experimental reports on the Thorpe reaction.
索普反应被描述为在碱性催化剂存在下腈的自缩合反应,产生β -氨基腈。我们在密度泛函理论(DFT)框架下进行了ω B97XD/def2-svpd水平的理论计算,以探索丙腈作为试剂和乙氧化钠(EtONa)作为催化剂时的不同机制建议。此外,还评估了乙醇(EtOH)、四氢呋喃(THF)、1,2-二甲氧基乙烷(DME)和丙腈(EtCN)等不同溶剂的影响。最后,我们还评价了氟基(-F)与甲基(- ch3)取代乙腈(MeCN)的α位置的效果。我们的理论发现与索普反应的不同实验报告一致。
{"title":"Computational Revision of the Mechanism of the Thorpe Reaction","authors":"Victor A. Lucas-Rosales, M. García-Revilla, J. Jiménez‐Halla","doi":"10.3390/ecsoc-26-13550","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13550","url":null,"abstract":": The Thorpe reaction is described as a self-condensation of nitriles in the presence of a basic catalyst producing β -enaminonitriles. We performed theoretical calculations within the Density Functional Theory (DFT) framework at the ω B97XD/def2-svpd level to explore different mechanistic proposals when propionitrile is used as a reagent and sodium ethoxide (EtONa) as a catalyst. Furthermore, the influence of different solvents, such as ethanol (EtOH), tetrahydrofuran (THF), 1,2-dimethoxyethane (DME), and propionitrile (EtCN), was assessed. Finally, we also evaluated the effect of the fluorine group (-F), compared to the methyl group (-CH 3 ), substituted in the α position of acetonitrile (MeCN). Our theoretical findings agree with different experimental reports on the Thorpe reaction.","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"16 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"114632724","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
Construction of Lipid–Drug Conjugates for Beclomethasone Dipropionate 二丙酸倍氯米松脂药偶联物的构建
Pub Date : 2022-11-14 DOI: 10.3390/ecsoc-26-13528
S. Dang, Zhengwei Huang, Xingang Pan
: Lipid-based nanoparticles (LBNs) are a new type of nanoparticulate drug-delivery system, which have gradually demonstrated broad prospects in pulmonary drug-delivery systems. However, the main disadvantage of these LBNs for inhalable drugs with limited lipophilicity is their low encapsulation capacity. Herein, this study anticipates establishing a technology platform to improve the loading capacity of low-lipophilicity drugs in LBNs for the therapy of lung diseases. A proof-of-concept study was carried out using Beclomethasone dipropionate (BDP) as a model drug. BDP was conjugated with stearic acid (SA), a kind of the lipid matrix for LBN. The conjugate was characterized and the interactions between the conjugate and SA were investigated via molecular dynamics simulation. It is expected that the drug-loading capacity of weak-lipophilic drugs in LBN can be increased by establishing the technology platform, and the application of LBNs in pulmonary delivery can be broadened.
脂基纳米颗粒(LBNs)是一种新型的纳米颗粒给药系统,在肺部给药系统中逐渐显示出广阔的前景。然而,这些lbn对于亲脂性有限的可吸入药物的主要缺点是它们的包封能力低。在此,本研究期望建立一个技术平台,以提高低亲脂性药物在lbn中的负载能力,用于治疗肺部疾病。使用二丙酸倍氯米松(BDP)作为模型药物进行了概念验证研究。BDP与硬脂酸(SA)结合,硬脂酸是LBN的一种脂质基质。对共轭物进行了表征,并通过分子动力学模拟研究了共轭物与SA的相互作用。通过建立该技术平台,有望提高低亲脂性药物在LBN中的载药能力,拓宽LBN在肺输送中的应用。
{"title":"Construction of Lipid–Drug Conjugates for Beclomethasone Dipropionate","authors":"S. Dang, Zhengwei Huang, Xingang Pan","doi":"10.3390/ecsoc-26-13528","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13528","url":null,"abstract":": Lipid-based nanoparticles (LBNs) are a new type of nanoparticulate drug-delivery system, which have gradually demonstrated broad prospects in pulmonary drug-delivery systems. However, the main disadvantage of these LBNs for inhalable drugs with limited lipophilicity is their low encapsulation capacity. Herein, this study anticipates establishing a technology platform to improve the loading capacity of low-lipophilicity drugs in LBNs for the therapy of lung diseases. A proof-of-concept study was carried out using Beclomethasone dipropionate (BDP) as a model drug. BDP was conjugated with stearic acid (SA), a kind of the lipid matrix for LBN. The conjugate was characterized and the interactions between the conjugate and SA were investigated via molecular dynamics simulation. It is expected that the drug-loading capacity of weak-lipophilic drugs in LBN can be increased by establishing the technology platform, and the application of LBNs in pulmonary delivery can be broadened.","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"33 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"126784991","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
Semisynthesis of 6β-Acetoxyvouacapane Derivatives via the Ugi-Azide Multicomponent Reaction ugi叠氮化物多组分反应半合成6 - β-乙酰氧基己烷衍生物
Pub Date : 2022-11-14 DOI: 10.3390/ecsoc-26-13552
Gabriela Servín-García, L. Chacón-García, Joaquín González-Marrero, Mariana Macías-Alonso, Mario A. Gómez-Hurtado, Gabriela Rodríguez-García, R. D. del Río, C. Cortés-García
{"title":"Semisynthesis of 6β-Acetoxyvouacapane Derivatives via the Ugi-Azide Multicomponent Reaction","authors":"Gabriela Servín-García, L. Chacón-García, Joaquín González-Marrero, Mariana Macías-Alonso, Mario A. Gómez-Hurtado, Gabriela Rodríguez-García, R. D. del Río, C. Cortés-García","doi":"10.3390/ecsoc-26-13552","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13552","url":null,"abstract":"","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"67 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132283780","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
Expression of β-Catenin Marker in Colorectal Cancer Cells after Treatment with Royal Jelly 蜂王浆对结直肠癌细胞β-Catenin标记物表达的影响
Pub Date : 2022-11-14 DOI: 10.3390/ecsoc-26-13531
Milena M. Jovanović, Katarina Virijević, Dejan Arsenijević, Katarina Pecić, D. Šeklić
: The deregulation of a Wnt/ β -catenin signal pathway is common in colorectal cancer, while β -catenin, its crucial component, is the target for the development of many anticancer therapies. Here, we showed that royal jelly, as a well-known beneficial natural product, can affect β -catenin at both the gene and protein level in HCT-116 colorectal cancer cell line. Our results indicate the effectiveness of royal jelly in targeting crucial markers responsible for the development and progression of cancer. Therefore, royal jelly presents a promising agent for the development of supplementary anticancer therapy.
Wnt/ β -catenin信号通路的失调在结直肠癌中很常见,而其关键成分β -catenin是许多抗癌疗法发展的靶点。我们发现蜂王浆作为一种众所周知的有益天然产物,可以在基因和蛋白水平上影响HCT-116结直肠癌细胞系中β -catenin的表达。我们的研究结果表明,蜂王浆在靶向癌症发生和发展的关键标志物方面是有效的。因此,蜂王浆是一种很有前景的抗癌辅助药物。
{"title":"Expression of β-Catenin Marker in Colorectal Cancer Cells after Treatment with Royal Jelly","authors":"Milena M. Jovanović, Katarina Virijević, Dejan Arsenijević, Katarina Pecić, D. Šeklić","doi":"10.3390/ecsoc-26-13531","DOIUrl":"https://doi.org/10.3390/ecsoc-26-13531","url":null,"abstract":": The deregulation of a Wnt/ β -catenin signal pathway is common in colorectal cancer, while β -catenin, its crucial component, is the target for the development of many anticancer therapies. Here, we showed that royal jelly, as a well-known beneficial natural product, can affect β -catenin at both the gene and protein level in HCT-116 colorectal cancer cell line. Our results indicate the effectiveness of royal jelly in targeting crucial markers responsible for the development and progression of cancer. Therefore, royal jelly presents a promising agent for the development of supplementary anticancer therapy.","PeriodicalId":255032,"journal":{"name":"The 26th International Electronic Conference on Synthetic Organic Chemistry","volume":"19 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2022-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"133006177","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
期刊
The 26th International Electronic Conference on Synthetic Organic Chemistry
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1