Molecular Structure
Mostrando 1-12 de 5452 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. Anti-Hyperglycemic Activities, Molecular Docking and Structure-Activity Relationships (SARs) Studies of Endiandric Acids and Kingianins from Endiandra kingiana
Diabetes has become a severe chronic disease worldwide with patients significantly increasing daily. Due to the side effects of insulin and oral hypoglycaemic agents employed in diabetes treatment, scientists are working hard to develop alternative approaches from natural plants that inhibit α-amylase and α-glucosidase. Consequently, by performing a phytoc
Journal of the Brazilian Chemical Society. Publicado em: 2022
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3. Genital ulcers caused by sexually transmitted agents,
Abstract Genital ulcers (GUs) represent a diagnostic challenge and can be secondary to neoplastic and inflammatory processes of different causes. Among those of infectious etiology, there are sexually transmitted infections (STIs), a very frequent reason for seeking the health service. The most common agents are herpes simplex virus and Treponema pallidum an
Anais Brasileiros de Dermatologia. Publicado em: 2022
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4. Design, Synthesis and Antifungal Activity of New Schiff Bases Bearing 2-Aminothiophene Derivatives Obtained by Molecular Simplification
Seventeen Schiff bases bearing 2-aminothiophene derivatives were designed and synthesized using molecular simplification. The resulting compounds (4a-4q) were evaluated for their in vitro antifungal activity against dermatophytes. Prediction of their druglikeness and pharmacokinetic properties, establishment of their structure-activity relationships (SAR), a
J. Braz. Chem. Soc.. Publicado em: 2021-05
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5. First-Principles Calculations of a New Semi-Conductive Carbon Allotrope Named ABF-Carbon
Carbon is an extremely versatile element and can generate a plethora of structures with distinct properties. Proposing new possible metastable allotropic structures for carbon has been the subject of increasing interest over the past few years. In this contribution, we present a new carbon allotrope, named ABF-Carbon, based on the connection of spiropentadie
J. Braz. Chem. Soc.. Publicado em: 2021-04
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6. CLASSIFICAÇÃO DAS SUBSTÂNCIAS QUÍMICAS: UM CONCEITO POUCO EXPLORADO NA EDUCAÇÃO QUÍMICA
The classification of chemical substances is a concept little explored in Chemistry teaching literature and in Chemistry textbooks at higher and secondary levels. The aim of this paper is to discuss theoretically the importance and contributions of this concept for teaching and learning Chemistry. The History of Chemistry reveals that the chemical criteria f
Quím. Nova. Publicado em: 2021-04
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7. ORBITALS IN GENERAL CHEMISTRY, PART II: MATHEMATICAL REALITIES
In Part II of a three-part series, we discuss two factors absent from textbooks of general chemistry that are important in a discussion of teaching orbitals. First, atomic orbitals are shown systematically to comprise algebraic formulae in coordinates of not one but four sets (spherical polar, paraboloidal, ellipsoidal, spheroconical coordinates). Each formu
Quím. Nova. Publicado em: 2021-03
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8. HPV infection - Screening, diagnosis and management of HPV-induced lesions
In Part II of a three-part series, we discuss two factors absent from textbooks of general chemistry that are important in a discussion of teaching orbitals. First, atomic orbitals are shown systematically to comprise algebraic formulae in coordinates of not one but four sets (spherical polar, paraboloidal, ellipsoidal, spheroconical coordinates). Each formu
Rev. Bras. Ginecol. Obstet.. Publicado em: 2021-03
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9. 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
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10. ORBITALS IN GENERAL CHEMISTRY, PART I: THE GREAT DEBATE
In Part I of a three-part series, we present an objective survey of the technical literature discussing the inclusion of orbitals in high-school and post-secondary general chemistry. We start with the definition of orbitals. The presentation of orbitals in secondary (high) school is presented with arguments for and against. The content of orbitals in the cur
Quím. Nova. Publicado em: 2021-02
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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. Morita-Baylis-Hillman Reaction with 7-Chloroquinoline Derivatives-New Compounds with Potential Anticancer Activity
Morita-Baylis-Hillman adducts (MBHA) is a class of polyfunctional molecules that has been standing out due to their versatility and expressive biological activities. Therefore, this paper describes the synthesis and antiproliferative activity of some new MBHA/7-choroquinoline hybrids. The Michael acceptors were obtained starting from 4,7-dichloroquinoline wh
J. Braz. Chem. Soc.. Publicado em: 2021-02