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Nichtkovalente Wechselwirkungen von Tetrazolen und Carbonsäuren mit AmidinbasenPeters, Lars. January 2001 (has links) (PDF)
Düsseldorf, Universiẗat, Diss., 2001.
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Synthesis and Complexation of Nitrogen-rich MaterialsSebastiao, Elena January 2015 (has links)
Nitrogen-rich materials are of increasing interests for the development of a wide variety of applications. These compounds are prime candidates for ligands used in the complexation of metals since they possess several lone pairs. Resulting complexes have also exhibited a wide variety of interesting properties, ranging from magnetism to gas absorption to energetic properties. This thesis describes the synthesis and characterisation of new metallic complexes with the known energetic ligands: hydrazine and H3bta, as well as that of a new nitrogen-rich compound: H4ttp. Chapter 2 outlines a series of chains bridged by hydrazine and their potential as initiatory compounds. Mononuclear lanthanide H3bta complexes are presented in Chapter 3. The development of the new nitrogen-rich, tetrazole-based H4ttp ligand is described in Chapter 4. This new ligand was used to synthesise various lanthanide complexes through hydrothermal reactions.
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Obtenção do copolímero de acrilonitrila e vinil-tetrazol e sua aplicação como inibidor de corrosão para meio ácido / Acrilonitrile and vinyl-tetrazole copolymers preparation and its application with corrosion inhibitor to acidic mediumThiago Santangelo Costa 28 June 2007 (has links)
Polímeros heterocíclicos abrangem uma grande variedade de materiais, desde simples polímeros lineares sintetizados a partir de monômeros do tipo heterocíclicos vinílicos até polímeros altamente funcionalizados e reticulados. Neste trabalho realizou-se a modificação química da poliacrilonitrila com a incorporação de grupos tetrazol em diferentes teores (1%, 2,5%, 5% e 10%). Os copolímeros de acrilonitrila e vinil-tetrazol obtidos foram caracterizados por FTIR e o seu comportamento térmico analisado por DSC e TGA. Os polímeros heterocíclicos foram avaliados como inibidores de corrosão para aço-carbono em meio ácido obtendo-se bons resultados e alcançando, em alguns casos, uma eficiência de inibição média superior a 70% / Heterocyclic polymers enclose a great variety of materials, since simple linear polymers synthesized from monomers of vinyl heterocyclics to polymers highly functionalized and crosslinked. In this work was carried out the chemical modified of polyacrilonitrile with incorporation of tetrazole groups in different quantities (1%, 2,5%, 5% and 10%). The acrilonitrile and vinyl-tetrazole copolymers were characterized by FTIR and its thermal behavior analyzed by DSC and TGA. The heterocyclic polymers were evaluated as corrosion inhibitor to carbon steel in acidic medium. It was obtained good results and in some cases inhibitor efficient average higher than 70% were reached
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Synthesis and Biological Evaluation of Novel Resveratrol and Combretastatin A4 Derivatives as Potent Anti-Cancer AgentsMadadi, Nikhil Reddy 01 January 2014 (has links)
Resveratrol has been reported as a potential anticancer agent but cannot be used as an antitumor drug due to its chemical and metabolic instability. We have designed and synthesized 184 novel compounds related to resveratrol in an attempt to produce more potent and drug-like molecules. We have identified a tetrazole analog of resveratrol, ST-145(a) as a lead anticancer agent from the resveratrol analog series of compounds with a GI50 value of less than 10nM against almost all the human cancer cell lines in the National Cancer Institute’s screening panel.
In a separate study, we tested the hypothesis that the limited bioavailability of resveratrol, can be improved by synthesizing analogs which would be glucuronidated at a lower rate than resveratrol itself. We demonstrated that ST-05 and ST-12(a) exhibit lower glucuronidation profiles when compared to resveratrol and that these synthesized stilbenoids likely represent useful scaffolds for the design of efficacious resveratrol analogs.
We have also initiated a new discovery program to identify selective CB1 and CB2 receptor ligands from a library of novel stilbene scaffolds structurally related to the resveratrol molecule. From the screened resveratrol analogs, two compounds were identified as selective CB2 and CB1 ligands. Compound ST-179 had 47-fold selectivity for CB2 (Ki = 284 nM) compared to CB1, while compound ST-160 was 2-fold selective for CB1 (Ki = 400 nM) compared to the CB2 receptor. These structural analogs have the potential for development as novel cannabinoid therapeutics for treatment of obesity and/or drug dependency.
Combretastatin A4 (CA-4) is one of the most potent antiangiogenic and antimitotic agents of natural origin. However, CA-4 suffers from chemical instability due to cis-trans isomerism in solution. To circumvent this problem, we have developed a facile procedure for the synthesis of novel 4,5-diaryl-2H-1,2,3-triazoles as CA-4 analogs to constrain the molecule to its cis-configuration. Twenty three triazoles were prepared as CA-4 analogs and submitted for anticancer screening. Among these CA-4 analogs, ST-467 and ST-145(b) can be considered as lead anticancer agents from this series, and further investigation against various cancer cell types in vivo with this class of compound may provide novel therapeutic avenues for treatment.
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Obtenção do copolímero de acrilonitrila e vinil-tetrazol e sua aplicação como inibidor de corrosão para meio ácido / Acrilonitrile and vinyl-tetrazole copolymers preparation and its application with corrosion inhibitor to acidic mediumThiago Santangelo Costa 28 June 2007 (has links)
Polímeros heterocíclicos abrangem uma grande variedade de materiais, desde simples polímeros lineares sintetizados a partir de monômeros do tipo heterocíclicos vinílicos até polímeros altamente funcionalizados e reticulados. Neste trabalho realizou-se a modificação química da poliacrilonitrila com a incorporação de grupos tetrazol em diferentes teores (1%, 2,5%, 5% e 10%). Os copolímeros de acrilonitrila e vinil-tetrazol obtidos foram caracterizados por FTIR e o seu comportamento térmico analisado por DSC e TGA. Os polímeros heterocíclicos foram avaliados como inibidores de corrosão para aço-carbono em meio ácido obtendo-se bons resultados e alcançando, em alguns casos, uma eficiência de inibição média superior a 70% / Heterocyclic polymers enclose a great variety of materials, since simple linear polymers synthesized from monomers of vinyl heterocyclics to polymers highly functionalized and crosslinked. In this work was carried out the chemical modified of polyacrilonitrile with incorporation of tetrazole groups in different quantities (1%, 2,5%, 5% and 10%). The acrilonitrile and vinyl-tetrazole copolymers were characterized by FTIR and its thermal behavior analyzed by DSC and TGA. The heterocyclic polymers were evaluated as corrosion inhibitor to carbon steel in acidic medium. It was obtained good results and in some cases inhibitor efficient average higher than 70% were reached
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Modificação química da poliacrilonitrila com grupos tetrazol assistida por micro-ondas / Chemical modification of polyacrylonitrile with tetrazole grpups assisted by microwaveEdson de Almeida Ferreira Oliveira 22 February 2011 (has links)
Nos últimos anos, a irradiação por micro-ondas tem sido cada vez mais usada na síntese de varias moléculas orgânicas, devido a uma série de vantagens que essa nova tecnologia apresenta. Até o momento, existem poucos estudos sobre polimerizações assistidas por micro-ondas e menos ainda sobre a modificação de polímeros usando essa nova fonte de energia. Polímeros heterocíclicos contendo anéis azóicos, como o tetrazol possuem interesse acadêmico e comercial devido as suas várias aplicações. Nesta Dissertação foi estuda a modificação química da poliacrilonitrila pela incorporação em sua cadeia polimérica de 10% de grupos tetrazol empregando-se a irradiação de micro-ondas e o método convencional (térmico). Foram utilizados um forno de micro-ondas doméstico e um reator de micro-ondas monomodo nas reações assistidas por micro-ondas. As reações em reator foram realizadas em vaso aberto, em solução (DMF) ou em massa, sendo variado o tempo e a temperatura reacional, bem como a potência do equipamento. Os copolímeros produzidos foram caracterizados por espectroscopia na região do infravermelho (FTIR) e os teores de grupos tetrazol incorporados na PAN foram determinados por titulometria de neutralização. A poliacrilonitrila foi modificada quimicamente com sucesso tanto no forno doméstico quanto no reator de micro-ondas, como foi verificado pela sua análise de FTIR. Pela determinação do grau de incorporação de grupos tetrazol nos polímeros concluiu-se que, para a reação em solução, nas temperaturas mais elevas, bem como em uma potência maior, o teor de heterocíclico incorporado no polímero está muito próximo do valor obtido pelo método convencional. Já as reações conduzidas em massa apresentaram graus de incorporação inferiores as das feitas em solução. / In recent years, microwave irradiation has been increasingly used in the synthesis of various organic molecules, due to a number of advantages that this technology presents. To date, few studies on polymerization assisted by microwave and even less about the modification of polymers using this new source of energy. Polymers containing heterocyclic ring azoles such as tetrazole have academic and commercial interest due to their various applications. This thesis has been studying the chemical modification of polyacrylonitrile by its incorporation into the polymer chain, 10% of tetrazole groups employing the irradiation of microwave and conventional method (thermal). We used a domestic microwave oven and a reactor monomode microwave to assisted reactions in the microwave. The reactions were performed in reactor open cup in solution (DMF) or in bulk, and varied the reaction time and temperature, and power equipment. The copolymers were characterized by infrared spectroscopy (FTIR) and the concentrations of tetrazole groups incorporated into the PAN were determined by neutralization titration. The polyacrylonitrile was chemically modified with success both at home and in the oven microwave reactor, as verified by his analysis of FTIR. By determining the degree of incorporation of tetrazole groups in the polymers it was concluded that, for the reaction in solution at higher temperatures, as well as a higher power, the content of heterocyclic incorporated into the polymer is very close to the value obtained by the conventional method. The reactions were conducted in mass lower degree of incorporation of the solution made.
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Síntese de tetrazóis a partir de cianamidas : novos ligantes do receptor PPARyCastro, Guilherme Vieira de January 2014 (has links)
Orientadora: Prof.ª Dr.ª Mirela Inês de Sairre / Dissertação (mestrado) - Universidade Federal do ABC, Programa de Pós-Graduação em Ciência & Tecnologia - Química, 2014. / Dentro da superfamilia de proteinas chamadas de receptores nucleares, tem-se como um importante alvo terapeutico o receptor PPAR¿Á, uma proteina que participa de muitos processos de regulacao do metabolismo de lipideos e carboidratos, fazendo com que a modulacao deste receptor seja uma alternativa de grande importancia para o tratamento de diversas doencas como a sindrome metabolica, diabetes melito tipo 2 e a obesidade.
Na busca por novos ligantes agonistas que possam ativar o receptor sem induzir acoes deleterias ao organismo, foram realizados estudos computacionais previos pela tecnica de docking com um amplo banco de dados de moleculas, e dentre elas um dos alvos mais promissores apresenta um anel tetrazol em sua estrutura.
Este trabalho teve como objetivo a sintese do ligante identificado nos estudos de docking, assim como analogos com diferentes modificacoes estruturais, possibilitando futuros ensaios de atividade biologica de todos os compostos preparados e suas interacoes com o receptor PPAR¿Á. Tendo em vista as metodologias existentes para a preparacao de tetrazois, tambem incluiam-se nos objetivos a elaboracao e validacao de uma nova metodologia de preparacao de tetrazois empregando pentoxido de niobio como catalisador e agua como solvente.
Os estudos da nova metodologia de formacao de tetrazois resultaram no produto desejado, porem com rendimentos insatisfatorios para as condicoes testadas e a necessidade de melhorias no procedimento experimental. Estes resultados motivaram a elaboracao de uma
ix nova metodologia para preparacao de cianamidas como alternativa para a preparacao dos ligantes. Estes estudos foram bastante satisfatorios, obtendo-se os produtos atraves de uma metodologia sem solvente e rendimentos moderados a bons, mesmo empregando um nucleofilo tao fraco como a cianamida comercial.
Apos estes estudos, foram avaliadas e testadas as melhores estrategias de preparacao dos ligantes planejados, e assim um total de seis ligantes com diferentes modificacoes estruturais foram preparados, caracterizados e com rendimentos globais razoaveis (29% e 43%), empregando um processo em tres etapas com apenas uma etapa de purificacao. / Within the superfamily of proteins called nuclear receptors, the PPARã is a very important therapeutic target, being a protein that is inserted in many processes of regulation of lipids and carbohydrates metabolism. Therefore, modulation of this receptor is of great importance for the treatment of various diseases such as metabolic syndrome, type 2 diabetes mellitus and obesity.
Searching for new agonist ligands that can activate the receptor without inducing deleterious effects to the organism, computational studies have been carried applying the docking technique with a large database of molecules, and among them one of the most promising targets presents a tetrazole ring in its structure.
This work aimed at the synthesis of the ligand identified in the docking studies, as well as analogues with different structural modifications, allowing future assays of biological activity of all the compounds prepared and verifying their interactions with the PPARã receptor. Given the existing methodologies for preparing tetrazoles, the development and validation of a new methodology for preparing tetrazoles using niobium pentoxide as a catalyst and water as solvent was also included in our objectives.
Studies of this new methodology resulted in the formation of the desired product, but with unsatisfactory yields for the tested conditions and improvements in the experimental procedures are needed. These results motivated the development of a new methodology for preparing cyanamides as an alternative for the the ligands synthesis. These studies were
xi satisfactory, obtaining products with a methodology without solvent and moderate to good yields, even using such a weak nucleophile as commercial cyanamide.
After these studies, the best strategies for preparation of the ligands were evaluated, and a total of six ligands with different structural modifications have been prepared, characterized and with reasonable overall yields (29% and 43%) using a process in three steps with only one purification step.
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Enabling Chemistry to Expedite the Delivery of Pharmacologically Relevant Small MoleculesGunawan, Steven January 2012 (has links)
Operationally friendly protocols to produce libraries of novel small molecules with high molecular complexity are in huge demand for the interrogation of biological systems. As such, development of new MCRs and post-condensation modification of the MCR products have proven fruitful in the quest for new molecular probes and their expedited progression along the drug discovery value chain. The products thereof have found their way into numerous corporate compound collections. Crixivan (Indinavir), an antiretroviral, and Xylocaine (Lidocaine), a local anesthetic, are two examples of drugs derived from an MCR that have been marketed. The research topic of this dissertation encompasses the design and development of fifteen novel drug-like chemotypes in an operationally friendly, green, and expedited (≤ 3 synthetic operations) manner involving the Ugi MCR coupled with MAOS and high-throughput purification platforms. Over 500 drug-like small molecules (purity > 90% based on UV 214 nm and ELSD) have been synthesized, purified, and submitted to the NIH MLSMR for further biological evaluation against protein targets of interest. Furthermore, non-electrochemical carbamate oxidations enabling formation of N-acyliminium ion precursors, which are reactive intermediates that form the basis of a multitude of synthetic routes to natural products, have also been developed.
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Avaliação do copolímero de acrilonitrila e 5-vinil-tetrazol na eficiência de inibição de corrosão química / Evaluation of acrylonitrile and 5 vinil-tetrazole copolymer in the efficiency of chemical corrosion inhibitionWendel Rodrigues Cezário 16 November 2010 (has links)
A corrosão é um processo resultante da ação do meio sobre um determinado material, causando sua deterioração. Em geral, essa deterioração causa prejuízos incalculáveis, fazendo com que o material se torne inadequado ao uso. Os heterocíclicos apresentam inúmeras aplicações tecnológicas e em alguns casos médico-farmacológicas. Mais recentemente, esses compostos têm sido utilizados como eficientes inibidores de corrosão para a proteção de metais em meio ácido ou salino. Nesta Dissertação realizou-se a modificação química da poliacrilonitrila com a incorporação de grupos tetrazol em diferentes teores (8%, 15%, 30% e 30%). Os copolímeros de acrilonitrila e 5-vinil-tetrazol obtidos foram caracterizados por espectroscopia na região do infravermelho e foram quantificados os respectivos teores de incorporação por meio de titulação ácido-base e análise elementar. A poliacrilonitrila e os copolímeros heterocíclicos foram avaliados como inibidores de corrosão para aço-carbono, alumínio e latão em solução aquosa de HCl 2 mol/L e HNO3 2 mol/L, alcançando, em alguns casos, uma eficiência de inibição superior a 75%, com diferença estatisticamente significativa (P < 0,05, ANOVA) para a poliacrilonitrila não modificada / Corrosion is a process resulting from the action of environment on a given material, causing its deterioration. In general, these deteriorations cause incalculable damage, making the material unsuitable for use. The heterocycles have numerous technological applications and in some cases medical and pharmacological. More recently, these compounds have been used as efficient corrosion inhibitors to protect metals in acidic or saline environments. This Dissertation was conducted on the chemical modification of polyacrylonitrile with the incorporation of tetrazole at different contents (8%, 15%, 30% and 30%). Copolymers of acrylonitrile and 5-vinyl-tetrazole were characterized by infrared spectroscopy and were quantified the respective contents of incorporation by acid-base titration and elemental analysis. The polyacrylonitrile and heterocyclic copolymers were evaluated as corrosion inhibitors for carbon steel, aluminum and brass in aqueous 2 mol/L HCl and 2 mol/L HNO3, resulting in some cases, an efficiency of greater than 75% inhibition, which was statistically significant (P<0.05, ANOVA) for the unmodified polyacrylonitrile
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Avaliação do copolímero de acrilonitrila e 5-vinil-tetrazol na eficiência de inibição de corrosão química / Evaluation of acrylonitrile and 5 vinil-tetrazole copolymer in the efficiency of chemical corrosion inhibitionWendel Rodrigues Cezário 16 November 2010 (has links)
A corrosão é um processo resultante da ação do meio sobre um determinado material, causando sua deterioração. Em geral, essa deterioração causa prejuízos incalculáveis, fazendo com que o material se torne inadequado ao uso. Os heterocíclicos apresentam inúmeras aplicações tecnológicas e em alguns casos médico-farmacológicas. Mais recentemente, esses compostos têm sido utilizados como eficientes inibidores de corrosão para a proteção de metais em meio ácido ou salino. Nesta Dissertação realizou-se a modificação química da poliacrilonitrila com a incorporação de grupos tetrazol em diferentes teores (8%, 15%, 30% e 30%). Os copolímeros de acrilonitrila e 5-vinil-tetrazol obtidos foram caracterizados por espectroscopia na região do infravermelho e foram quantificados os respectivos teores de incorporação por meio de titulação ácido-base e análise elementar. A poliacrilonitrila e os copolímeros heterocíclicos foram avaliados como inibidores de corrosão para aço-carbono, alumínio e latão em solução aquosa de HCl 2 mol/L e HNO3 2 mol/L, alcançando, em alguns casos, uma eficiência de inibição superior a 75%, com diferença estatisticamente significativa (P < 0,05, ANOVA) para a poliacrilonitrila não modificada / Corrosion is a process resulting from the action of environment on a given material, causing its deterioration. In general, these deteriorations cause incalculable damage, making the material unsuitable for use. The heterocycles have numerous technological applications and in some cases medical and pharmacological. More recently, these compounds have been used as efficient corrosion inhibitors to protect metals in acidic or saline environments. This Dissertation was conducted on the chemical modification of polyacrylonitrile with the incorporation of tetrazole at different contents (8%, 15%, 30% and 30%). Copolymers of acrylonitrile and 5-vinyl-tetrazole were characterized by infrared spectroscopy and were quantified the respective contents of incorporation by acid-base titration and elemental analysis. The polyacrylonitrile and heterocyclic copolymers were evaluated as corrosion inhibitors for carbon steel, aluminum and brass in aqueous 2 mol/L HCl and 2 mol/L HNO3, resulting in some cases, an efficiency of greater than 75% inhibition, which was statistically significant (P<0.05, ANOVA) for the unmodified polyacrylonitrile
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