Molecular Interaction
Mostrando 1-12 de 2922 artigos, teses e dissertações.
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1. 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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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. Symptomatology associated with “Purple top”, an emerging disease of solanaceous fruit species
ABSTRACT “Purple top” is an emerging disease that affects solanaceous crops, reported mainly on Solanum tuberosum (potato). Additionally, Bactericera cockerelli has been reported as the insect vector of Candidatus Liberibacter solanacearum (CaLso), a pathogen that has been associated with this disease. However, the information about this disease in Andea
Revista Ceres. Publicado em: 2022
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5. Polyacrylamides as co-depressant in hematite and quartz microflotation
Abstract In the present study, microflotation experiments were performed on pure minerals systems involving hematite and quartz in the presence of etherdiamine as collector. The influence of polyacrylamides as co-depressant was investigated in a blend with starch depressant. The results obtained demonstrated that all the polyacrylamides used were efficient i
REM, Int. Eng. J.. Publicado em: 2021-09
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6. Allyl Dibenzoylmethane Derivative: Antimelanoma Activity and Study of Its Molecular Mechanism of Interaction with DNA
In this study, we assessed the cytotoxic effect of 1,3-diphenyl-2-allyl-1,3-propanedione (DPAP) on B16F10 and Tm5 melanoma cells and investigated its interaction with DNA (deoxyribonucleic acid) using optical tweezers. The compound showed to be effective against B16F10 cells with selectivity index (SI) of 7.92 and interaction to the outer surface of the doub
J. Braz. Chem. Soc.. Publicado em: 2021-07
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7. Molecular Modeling and Chemical Synthesis of New Safrol Oxime Ether Derivatives
Leishmaniasis, a neglected tropical disease with a high worldwide incidence, is considered a public health issue in Minas Gerais and Brazil, with a high degree of morbidity, not to mention the lack of therapeutic arsenal. The cysteine protease (rCPB2.8) and cyclin dependent kinase (CRK3), important enzymes for the parasite’s feasibility, were the targets c
J. Braz. Chem. Soc.. Publicado em: 2021-07
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8. Through-Bond and Through-Space Interactions in [2,2]Cyclophanes
The interpretation of the distortions of the electron distribution in [2,2]cyclophanes (22-CPs) is controversial. Some studies indicate that there is an accumulation of electron density (ρ) outside the cavity of 22-CPs. The nature of through-space (ts) interaction is still under debate. The relative importance of ts and through-bond (tb) is an open question
J. Braz. Chem. Soc.. Publicado em: 2021-07
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9. Nutrition and Cardiovascular Diseases: Programming and Reprogramming
Abstract The Developmental Origin of Health and Disease (DOHaD) is an area of science dedicated to studying the processes by which insults during critical periods of mammals development leading to physiological changes resultig in diseases throughout life. Studies point to a complex interaction between nutritional status in early life and cardiovascular syst
Int. J. Cardiovasc. Sci.. Publicado em: 2021-04
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10. Human Inborn Errors of Immunity (HIEI): predominantly antibody deficiencies (PADs): if you suspect it, you can detect it
Abstract Objective: This minireview gathers the scientific foundations of the literature on genetic errors in the development of the humoral immune system to help pediatricians suspect these defects. Sources: A systemic search using the PubMed MEDLINE database was performed for all Predominantly Antibody Deficiencies (PADs) described in the 2020 IUIS Exper
J. Pediatr. (Rio J.). Publicado em: 2021-04
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11. Interaction of Pb, Ni and Cd with Aquatic Humic Substances of Amazonian Blackwater Rivers
In this study, the extraction and characterization of aquatic humic substances (AHS) from two blackwater rivers in the Amazon basin was carried out in order to assess the seasonal effects in the AHS structure. In addition, an investigation of the complexing capacities (CC) of the structures containing the metal ions CdII, NiII and PbII was also done. The cha
J. Braz. Chem. Soc.. Publicado em: 2021-02
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12. Crystal Structure and Hirshfeld Surface Analysis of 1,4-Pentadien-3-one, (1E,4E)-1,5-diphenyl-2-(2,4-dinitrophenyl)hydrazone
The compound 1,4-pentadien-3-one,(1E,4E)-1,5-diphenyl-2-(2,4-dinitrophenyl)hydrazone presents the molecular formula C23H18N4O4 and was prepared in an undergraduate laboratory. The hydrazone was synthesized from the condensation between dibenzalacetone and 2,4-dinitrophenylhydrazine (DNPH) and crystallized employing water/acetone liquid-liquid diffusion. The
J. Braz. Chem. Soc.. Publicado em: 2021-02