Molecular Modeling
Mostrando 1-12 de 589 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. 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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3. SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX
In the present work, a silver(I) complex with the antimycobacterial drug isoniazid (inh) is described. Elemental and thermogravimetric analyses confirmed a 1:1 metal:ligand ratio for the silver-isoniazid (Ag-inh) complex with molecular composition AgC6H7N3O·NO3. Infrared (IR) analysis suggests a bidentate coordination of isoniazid to silver by the nitrogen
Quím. Nova. Publicado em: 2021-03
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4. CURCUMINA COMO INDICADOR NATURAL DE PH: UMA ABORDAGEM TEÓRICA-EXPERIMENTAL PARA O ENSINO DE QUÍMICA
This paper proposes the development of a simple experiment with easily accessible and low cost materials, enabling its practice with or without laboratory infrastructure, with feasibility for computational theoretical study. On the other hand, the objective of the work is to develop a chemical experiment that demonstrates that the chromophore curcumin (natur
Quím. Nova. Publicado em: 2021-02
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5. CHLORDECONE ADSORPTION ON FUNCTIONALIZED ACTIVATED CARBONS: COMPUTATIONAL CHEMISTRY AS A TOOL FOR UNDERSTANDING THE ADSORPTION PROCESS
Chlordecone (CLD) has been used as a pesticide for a long time to control the proliferation of various insects in tropical countries like the French West Indies. CLD was included in 2009 in the list of persistent organic pollutants (POPs) by the Stockholm Convention, prohibiting its production and use worldwide. Thus, its removal from water and soils is a sa
Quím. Nova. Publicado em: 2021-02
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6. Imiquimod/β-Cyclodextrin Inclusion Complex: Experimental and Theoretical Studies
Imiquimod (IMQ), an immune response modifier, is used for topical treatment of basal cell carcinoma and actinic keratosis. The very poor aqueous solubility of imiquimod gives rise to difficulties in designing aqueous formulations with this drug. One approach that is widely used to enhance drug solubility is complexation with cyclodextrins. The formation of t
J. Braz. Chem. Soc.. Publicado em: 2020-08
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7. STUDY OF SOLUBILITY IN SUPERCRITICAL FLUIDS: THERMODYNAMIC CONCEPTS AND MEASUREMENT METHODS - A REVIEW
Abstract Due to the importance of supercritical fluid technology (SFT) in different industries, it has been the subject of intense research in recent decades. Solubility is a key concept in SFT. In fact, obtaining knowledge about the theoretical concepts of solubility and related experimental measurement methods can be useful in developing and improving the
Braz. J. Chem. Eng.. Publicado em: 13/01/2020
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8. Molecular sexing and intersexual differences in the morphometry of the Hangnest Tody-Tyrant Hemitriccus nidipendulus (Passeriformes: Rhynchocyclidae)
ABSTRACT Variation in the morphometry of individuals in a population may result from natural or sexual selection. In the present study we investigated morphometric differences between males and females of a bird species endemic to the Brazilian Atlantic Forest, the Hangnest Tody-Tyrant, Hemitriccus nidipendulus (Wied, 1831), with no apparent sexual dimorphis
Zoologia (Curitiba). Publicado em: 25/11/2019
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9. Determining the pathogenicity of CFTR missense variants: Multiple comparisons of in silico predictors and variant annotation databases
Abstract Pathogenic variants in the Cystic Fibrosis Transmembrane Conductance Regulator gene (CFTR) are responsible for cystic fibrosis (CF), the commonest monogenic autosomal recessive disease, and CFTR-related disorders in infants and youth. Diagnosis of such diseases relies on clinical, functional, and molecular studies. To date, over 2,000 variants have
Genet. Mol. Biol.. Publicado em: 14/11/2019
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10. Numerical Simulation of Atom-Transfer Radical Polymerization of tert-butyl Methacrylate
Block copolymers based on tert-butyl methacrylate (tBMA) have many uses, such as thermo‐responsive polymers, amphiphilic copolymers, and many applications in the medical field. Atom-transfer radical polymerization (ATRP) is the main technique to produce these controlled macromolecular architectures. This paper provides a simplified kinetic modeling and com
Mat. Res.. Publicado em: 02/09/2019
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11. Maize: Key agricultural crop in food security and sovereignty in a future with water scarcity
RESUMO O objetivo nesta revisão foi discutir a importância da cultura do milho na atualidade e o papel crucial que pode desempenhar no futuro para a produção de alimentos em cenários de deficiência hídrica, bem como a importância de conservar suas cultivares crioulas, que detêm uma parcela considerável dessa reserva de variabilidade genética. As p
Rev. bras. eng. agríc. ambient.. Publicado em: 12/08/2019
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12. Identification of a Novel TAZ Gene Mutation in a Family With X-Linked Dilated Cardiomyopathy Barth Syndrome
Abstract Mutations in the tafazzin (TAZ) gene on chromosome Xq28 are responsible for the Barth syndrome (BTHS) phenotype resulting in a loss of function in the protein tafazzin involved in the transacylation of cardiolipin, an essential mitochondrial phospholipid. TAZ gene was investigated in the proband in our study, who died of dilated cardiomyopathy at 8
J. inborn errors metab. screen.. Publicado em: 19/06/2019