Binding Energy
Mostrando 1-12 de 1301 artigos, teses e dissertações.
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1. Molecular Docking in silico Analysis of Brazilian Essential Oils Against Host Targets and SARS-CoV-2 Proteins
The inhibitory activity of thirty-one sesquiterpenes identified from Brazilian essential oils (Copaifera langsdorffii Desf., Croton cajucara Benth. and Siparuna guianensis Aublet.) were analyzed by in silico molecular docking. The compounds were characterized by gas chromatography-mass spectrometry (GC-MS) and gas chromatography with flame-ionization detecti
Journal of the Brazilian Chemical Society. Publicado em: 2022
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2. In vitro Antioxidant and Anticholinesterase Activities of Ouratea fieldingiana (Gardner) Eng. Leaf Extract and Correlation with Its Phenolics Profile with an in silico Study in Relation to Alzheimer’s Disease
Ouratea fieldingiana is a native medicinal plant from Northeastern Brazil and many biological properties are due to the phenolic constituents. The objective of this work was performing the characterization of O. fieldingiana leaf constituents to correlate with antioxidant and anticholinesterase activities by in vitro and in silico studies and thus contribute
Journal of the Brazilian Chemical Society. Publicado em: 2022
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3. DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2
A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well as the molecular affinity for the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The drugs were submitted to density functional theory calculations to optimize structures and predict binding preferences. The optimized
J. Braz. Chem. Soc.. Publicado em: 2021-08
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4. Evaluation of the combined addition of aluminum lactate and calcium carbonate to alumina-based castables
Abstract Calcium aluminate cement (CAC) can induce the development of high green mechanical strength to refractory castables in a short period of time (24 h). However, the production of this hydraulic binder is energy-intensive and releases a large content of carbon dioxide (CO2), which adds to global warming. Thus, aiming to develop an alternative binding s
Cerâmica. Publicado em: 2021-06
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5. Study of the CuII Affinity by Three Chelating Agents of Biological Interest: TPEN, TRIEN and Et2DTC
Copper is an important micronutrient, and it is present in some protein structures, as well as participate in several important biological processes. Due to its importance, some ligands are used and studied like carriers of copper in the biological systems. This work has investigated the affinity of CuII by three ligands of biological interest: N, N, N, N’
J. Braz. Chem. Soc.. Publicado em: 2021-04
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6. In silico Evaluation of Cucurbit[6]uril as a Potential Detector for Cocaine and Its Adulterants Lidocaine, Caffeine, and Procaine
Illicit drugs and their trafficking require worldwide efforts in investigation, detection, and control. Colorimetric tests are often applied to identify drugs. Cocaine has some well-known adulterants that can provide a false positive response. Cucurbit[6]uril (CB[6]) has been suggested as a potential detector for cocaine and other illicit drugs. This work us
J. Braz. Chem. Soc.. Publicado em: 2021-04
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7. Evaluation of the Direct Interaction between Amino Acids and Glutathione-Coated CdTe Quantum Dots and Application in Urinalysis for Histidine Determination
The present work aimed to direct amino acid (AA) sensing by quantum dots (QD) and development of an analytical method for potential fast clinical tests. Notably, AA with a positive charge or neutral polar chains, namely L-histidine (His) and L-threonine (Thr), responded to glutathione-coated CdTe (GSH-CdTe) (ΔF ≤ 90%, variation of fluorescence intensity).
J. Braz. Chem. Soc.. Publicado em: 2021-03
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8. 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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9. 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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10. Editar Machado de Assis
In this work, a systematic study of 17α-ethinylestradiol and estrone molecules interacting with single wall carbon nanotube is presented by means of first principle calculations. The structural properties, binding energy, charge transfer, and electronic properties were calculated and analyzed to characterize the effect of interaction of 17α-ethinylestradio
Machado Assis Linha. Publicado em: 2020-04
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11. Ab initio Study of 17α-Ethinylestradiol and Estrone Molecules Interacting with Single Wall Carbon Nanotube
In this work, a systematic study of 17α-ethinylestradiol and estrone molecules interacting with single wall carbon nanotube is presented by means of first principle calculations. The structural properties, binding energy, charge transfer, and electronic properties were calculated and analyzed to characterize the effect of interaction of 17α-ethinylestradio
J. Braz. Chem. Soc.. Publicado em: 2020-04
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12. A New Electrochemical Platform Based on a Polyurethane Composite Electrode Modified with Magnetic Nanoparticles Coated with Molecularly Imprinted Polymer for the Determination of Estradiol Valerate in Different Matrices
A polyurethane composite electrode modified with magnetic nanoparticles (mag; Fe3O4) coated with molecularly imprinted polymers (MIPs) was developed for the electrochemical determination of estradiol valerate. Chemical and morphological analyses of the mag-MIP were performed using scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (E
J. Braz. Chem. Soc.. Publicado em: 24/10/2019