Electrostatic Interactions
Mostrando 1-12 de 478 artigos, teses e dissertações.
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1. Efficient Encapsulation and Controlled Release of N,N-Diethyl-3-methylbenzamide (DEET) from Oil-in-Water Emulsions Stabilized by Cationic Nanocellulose and Silica Nanoparticles
Oil-in-water emulsions containing N,N-diethyl-3-methylbenzamide (DEET) were developed aiming to extend the sustained release of the active compound, by using two oppositely charged nanomaterials, namely silica nanoparticles (SiNP) and cationic cellulose nanofibrils (CCNF), as stabilizers, and a mixture of food-grade nonionic surfactants to avoid precipitatio
Journal of the Brazilian Chemical Society. Publicado em: 2023
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2. A New Synthetic Route and Comprehensive Topological Study of a Benzimidazole Derivative
Benzimidazole and its derivatives are molecules that have diverse biological properties, therefore we synthesized and studied a new benzimidazole to understand their physical/chemical properties. The compound was obtained through a new synthetic route, using graphite oxide, in the absence of solvent, with crystalline packaging supported by C-H…N and C-H…
Journal of the Brazilian Chemical Society. Publicado em: 2022
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3. Synthesis and Molecular Modeling Study of Two Bromo-Dimethoxybenzaldehydes
This work describes the synthesis, molecular structure, and packaging of the compounds 6-bromo-2,3-dimethoxybenzaldehyde (6-BRB) and 5-bromo-2,3-dimethoxybenzaldehyde (5 BRB). Characterization in the solid-state was carried out by X-ray diffraction, and the analysis of the interactions was described by the Hirshfeld surface, which helps in understanding the
Journal of the Brazilian Chemical Society. Publicado em: 2022
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4. HÁ ALGO NOVO NO RECONHECIMENTO MOLECULAR APLICADO À QUÍMICA MEDICINAL?
In Medicinal Chemistry, the knowledge, the study and the understanding of the intermolecular interactions inherent to the molecular recognition of a ligand by its target bioreceptor are essential. This is because understanding these interactions, which define the molecular complementarity between the two, is the key to analyze critically structure-activity r
Quím. Nova. Publicado em: 2020-01
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5. Micelas de caseína: dos monômeros à estrutura supramolecular
Resumo A importância primária das micelas de caseína reside no fato de que os processos empregados na transformação do leite em quaisquer de seus derivados dependem, direta ou indiretamente, de sua estabilidade ou de sua desestabilização controlada. Assim, o objetivo do presente trabalho é apresentar uma revisão atualizada sobre a organização estr
Braz. J. Food Technol.. Publicado em: 24/10/2019
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6. Compatibility of GROMOS-Derived Atomic Parameters for Lipopolysaccharide Membranes with the SPC/E Water Model and Alternative Long-Range Electrostatic Treatments Using Single Nonbonded Cutoff and Atom-Based Charge Schemes
Recent developments of GROMACS v.2016 ceased to support methodological approaches used in the development and validation of the GROMOS force field. We investigated the performance of a previously developed extension of the GROMOS force field for lipopolysaccharides to reproduce the structural dynamics of bacterial outer membrane (OM) using a single cutoff fo
J. Braz. Chem. Soc.. Publicado em: 21/10/2019
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7. Benzodioxol Group Driving Supramolecular Arrangement of Two Tri-Methoxy Chalcones onto Β-Secretase 1 Enzyme Active Site
Chalcones are compounds with wide interesting biological activities including Alzheimer’s disease. A comparative study was performed between the chalcones (E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one and 1-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one regarding the influence of benzodioxol group on their molecu
J. Braz. Chem. Soc.. Publicado em: 16/09/2019
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8. STUDY OF THE CHROMIUM(VI) REMOVAL FROM AQUEOUS SYSTEMS BY COBALT NANOPARTICLES
The cobalt nanoparticles (NPs-Co) were synthesized and applied in the removal of Cr(VI). The obtained nanomaterials presented magnetic properties and were characterized by the techniques of Transmission Electron Microscopy and X-ray diffraction. The NPs-Co, with a diameter of less than 50 nm, had a composition based on metallic cobalt and cobalt oxide. The N
Quím. Nova. Publicado em: 18/07/2019
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9. Facial Selectivity between Carbohydrates and Aromatic Amino Acids Explained by a Combination of NCI, NBO and EDA Techniques with NMR Spectroscopy
The influence of electrostatic and dispersion components of intermolecular interactions on the recognition of carbohydrates by aromatic protein residues is important for many biological processes. Interactions between glucose and galactose and aromatic moieties of tryptophan, phenylalanine and histidine were investigated through 1H nuclear magnetic resonance
J. Braz. Chem. Soc.. Publicado em: 08/04/2019
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10. 2D, 3D and Hybrid QSAR Studies of Nostoclide Analogues as Inhibitors of the Photosystem II
Synthetic herbicides are widely used for weed control in crops. Continuous application of chemicals induces the adaptation of weeds, leading to the development of resistance. Therefore, research for novel synthetic herbicides plays an important role in crop protection and food production. Within this context, it is important to understand the relationship be
J. Braz. Chem. Soc.. Publicado em: 2019-02
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11. Multiple Spectroscopic and Theoretical Approaches to Study the Interaction between HSA and the Antiparasitic Drugs: Benznidazole, Metronidazole, Nifurtimox and Megazol
The interaction between four antiparasitic drugs (benznidazole (BZL), metronidazole (MTZ), nifurtimox (NFX) and megazol (MZ)) with human serum albumin (HSA), the main vehicle of biodistribution of xenobiotics, hydrophobic, small and endogenous molecules in the bloodstream, was evaluated by multiple spectroscopic techniques and theoretical calculations. In al
J. Braz. Chem. Soc.. Publicado em: 2018-07
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12. Selective Adsorption of AuIII from Aqueous Solution Using 2,5-Dimercapto-1,3,4-thiadiazole Modified Persimmon Tannin
A one-pot synthesized persimmon tannin (PT)-based novel biosorbent modified with 2,5-dimercapto-1,3,4-thiadiazole (DMTD) was prepared for the selective adsorption of AuIII from aqueous mixtures. The synthesized biosorbent was designated as DMTD-PT and characterized using elemental analysis, zeta potential, Fourier transform infrared (FTIR) spectroscopy and X
J. Braz. Chem. Soc.. Publicado em: 2018-07