Hydrogen Bonds
Mostrando 1-12 de 668 artigos, teses e dissertações.
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1. VIBRATION CHARACTERISTICS, CHEMICAL BONDS AND WEAK INTERACTIONS OF 4- AND 5-HYDROXYSALICYLIC ACID INVESTIGATED BY TERAHERTZ SPECTROSCOPY AND DENSITY FUNCTIONAL THEORY
The terahertz (THz) absorption spectra of 4- and 5-hydroxysalicylic acid were measured by terahertz time-domain spectroscopy (THz-TDS) in the range of 0.4-2.8 THz. The unit cells of both were calculated by density functional theory (DFT), and the theoretical simulation and experimental data were basically in agreement. To further interpret the origin of the
Química Nova. Publicado em: 2022
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2. In silico prediction of inhibitory potential of a punicalagin β-anomer against SARS-COV-2 main protease (MPRO)
The pandemic caused by the new coronavirus has resulted in a global health emergency and has prompted an urgent need for new treatment strategies. No target-specific drugs are currently available for SARS-CoV-2, but new drug candidates targeting the viral replication cycle are being explored. A prime target of drug-discovery efforts is the SARS-CoV-2 main pr
Química Nova. Publicado em: 2022
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3. 2-(Pyridin-4yl)benzothiazole and Its Benzimidazole-Analogue: Biophysical and in silico Studies on Their Interaction with Urease and in vitro Anti-Helicobacter pylori Activities
In this study, the interaction between benzothiazole (BTA, concentration of a drug required for 50% inhibition in vitro (IC50) = 0.77 mM) and benzimidazole (BIA, IC50 = 2.14 mM) with urease was quantitatively assessed, using UV-Vis, molecular fluorescence, and circular dichroism. The results showed that both compounds interact with urease by a static fluores
Journal of the Brazilian Chemical Society. Publicado em: 2022
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4. Structure-Physical Properties Relationship of Eutectic Solvents Prepared from Benzyltriethylammonium Chloride and Carboxylic Acids
Deep eutectic solvents (DESs) have attracted the attention of the researchers as alternative solvents due to desirable properties such as easy preparation and high thermal stability. In this work, it was reported the preparation of five DESs from benzyltriethylammonium chloride (BTEAC) as quaternary ammonium salt (QAS) and carboxylic acids (oxalic, malonic o
J. Braz. Chem. Soc.. Publicado em: 2021-03
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5. Agradecimentos aos Pareceristas ad hoc do volume 18 (ano 2020)
According to the World Health Organization (WHO), Chagas disease (CD), whose etiological agent is the Trypanosoma cruzi (T. cruzi) parasite, affects about eight million people, mainly in Latin America. The cruzain enzyme is highlighted among the main biological targets, since it is the most abundant of the cysteine protease class from T. cruzi and is involve
Trab. educ. saúde. Publicado em: 2021-01
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6. Molecular Modelling Study of Heteroarylamide/Sulfonamide Compounds with Antitrypanosomal Activity
According to the World Health Organization (WHO), Chagas disease (CD), whose etiological agent is the Trypanosoma cruzi (T. cruzi) parasite, affects about eight million people, mainly in Latin America. The cruzain enzyme is highlighted among the main biological targets, since it is the most abundant of the cysteine protease class from T. cruzi and is involve
J. Braz. Chem. Soc.. Publicado em: 2021-01
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7. POLÍMERO DE IMPRESSÃO MOLECULAR PARA O TIACLOPRIDO: UMA INVESTIGAÇÃO TEÓRICA
Thiacloprid (TCP) is a synthetic insecticide, belonging to the class of neonicotinoids (NNCs), which present potential damages to the environment, biodiversity and human health, being necessary its constant monitoring. In this sense, molecularly imprinted polymers (MIPs) have been shown as an excellent alternative for the separation science, since they can r
Quím. Nova. Publicado em: 2020-12
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8. A UNIFIED FORMULA FOR HYDROCARBONS WITH APPLICATIONS TO FUNCTIONAL GROUPS
Was supposed a numerical relationship between atoms of Hydrogen and Carbon in a hydrocarbon, assumption valid for all types of chains. In the proposed equation, variables such as number and types of carbon bonds are present, as well as the possible cycles. It was shown that the equation reduces to the known “general formulas” when applied to the type of
Quím. Nova. Publicado em: 20/07/2020
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9. Performance eletrocatalítica frente a nitrito de um filme híbrido de fosfomolibdato e sílica organomodificada
RESUMO Materiais híbridos orgânico-inorgânicos nanoestruturados são produzidos com a finalidade de desenvolver e/ou aprimorar uma propriedade de interesse. Uma forma de obtenção de materiais híbridos é através da imobilização de um componente inorgânico em uma rede de sílica organicamente modificada (ormosil). Neste trabalho, um polioxometalato
Matéria (Rio J.). Publicado em: 25/11/2019
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10. LIPIDS AS COMPETITIVE INHIBITORS OF SUBTILISIN CARLSBERG IN THE ENZYMATIC HYDROLYSIS OF PROTEINS IN RED TILAPIA (Oreochromis sp.) VISCERA: INSIGHTS FROM KINETIC MODELS AND A MOLECULAR DOCKING STUDY
Abstract Protein hydrolysis can improve food’s nutritional, techno-functional and biological properties, which can increase the possibilities of application in industry. The objective of this research article was to study the effect of lipids on the enzymatic kinetics of red tilapia viscera (RTV) hydrolysis with subtilisin Carlsberg. The RTV were hydrolyze
Braz. J. Chem. Eng.. Publicado em: 30/09/2019
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11. Termogravimetric Characterization of Biomass Impregnated with Biodegradable Ionic Liquids
ABSTRACT Different classes of solvents such as mineral acids and ionic liquids have proved to be capable of disrupting hydrogen bonds among different polysaccharide chains. Recently, a specific family of proticionic liquids (PILs) has been developed with functionality in various industrial applications, adding to the benefits and advantages of their use, sin
Floresta Ambient.. Publicado em: 23/09/2019
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12. Alternative Non-Ionic Pathway for Uncatalyzed Prins Cyclization: DFT Approach
Density functional theory calculations (ωB97X-D/6-311++G(d,p)) are employed to investigate an alternative pathway for Prins-like cyclization. Although strong acids usually catalyze this reaction, 4-amino-1,3-dioxanes are rapidly obtained in high yields without catalyst when benzenamines and acetaldehyde react at low temperatures, in aqueous medium. Consider
J. Braz. Chem. Soc.. Publicado em: 12/08/2019