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1.
Front Chem ; 9: 672503, 2021.
Artículo en Inglés | MEDLINE | ID: mdl-34041224

RESUMEN

Selenium containing heterocyclic compounds gained great interest as bioactive molecules as of late. This report explores the design, synthesis, characterization, and antimicrobial screening of new pyridine derivatives endowed with selenium moieties. A one-pot multicomponent system with a solvent-free, microwave irradiation environment was employed to afford this series. The spectroscopic techniques were exploited to verify the structures of the synthesized derivatives. Additionally, the agar diffusion method was employed to determine the antimicrobial activity of all the desired compounds. Of all the synthesized molecules, 9b, 12b, 14f, and 16d exhibited well to remarkable antibacterial and antifungal activities. Moreover, derivative 14f demonstrated the most potent antibacterial and antifungal performance. The results were also supported by molecular docking studies, utilizing the MOE (molecular operating environment) which revealed the best binding mode with the highest energy interaction within the binding pocket. Lastly, theoretical DFT calculations were carried out in a gas phase at B3LYP 6-311G (d,p) basis set to predict the molecular geometries and chemical reactivity descriptors. DFT results have been used to illustrate that molecular docking findings and biological activity assessments.

2.
Curr Org Synth ; 17(3): 230-242, 2020.
Artículo en Inglés | MEDLINE | ID: mdl-32067618

RESUMEN

BACKGROUND: The synthesis of a novel series of oxadiazine-4-thione biological molecules was executed through the incorporation of the ortho-, meta-, and para-benzoyl isocyanates to the tetrabromophthalimide nucleus. OBJECTIVES: A one-pot multicomponent methodology in a solvent-free microwave irradiation environment was employed to afford this series of oxadiazine-4-thione, deriving a comparison with the conventional method. Subsequently, the yielded derivatives were subjected to further biological assessment. MATERIALS AND METHODS: The acquired results denoted that the one-pot procedure, which delivered products in a 2-4 min. interval, was more efficient in evaluation against the classical method, which consumed a 1-2:30 hr. interval. RESULTS: The application of the antibacterial analyses was subjected to all the compounds, resulting in molecules 6a and 6c demonstrating the highest activity regarding Aspergillus Favus; molecules 5b and 5c exhibiting an equivalent level of activity towards E-coli and Fusarium Moniliform; and molecules 4b, 4c, 5b, and 5c presenting an identical level of activity to the aforementioned derivatives involving Staphylococcus. Concluison: Molecular modeling studies by the MOE, the preceding antibacterial behavior was conducted to advocate the newly prepared compounds. Moreover, the spectroscopic approaches were exploited to verify and establish the structures and mechanisms of the synthesized derivatives' reactions.


Asunto(s)
Antibacterianos/farmacología , Oxazinas/farmacología , Tionas/farmacología , Antibacterianos/síntesis química , Antibacterianos/metabolismo , Antifúngicos/síntesis química , Antifúngicos/metabolismo , Antifúngicos/farmacología , Aspergillus flavus/efectos de los fármacos , Cristalografía por Rayos X , Fusarium/efectos de los fármacos , Humanos , Pruebas de Sensibilidad Microbiana , Simulación del Acoplamiento Molecular , Oxazinas/síntesis química , Oxazinas/metabolismo , Proproteína Convertasa 9/metabolismo , Unión Proteica , Staphylococcus aureus/efectos de los fármacos , Tionas/síntesis química , Tionas/metabolismo
3.
Heliyon ; 5(8): e02358, 2019 Aug.
Artículo en Inglés | MEDLINE | ID: mdl-31485538

RESUMEN

A new series of solid state fluorescent disperse dyes based on hybrid structure of pyrrolinone ester (PES)/coumarin moiety was prepared and fully characterized using spectroscopic analysis such as 1HNMR, MS and IR spectra. The coumarin derivative (7- amino-4- methyl coumarin) was initially prepared from amino phenol via multi steps condensation reactions and its diazonium salt coupled with the pyrrolinone ester to form the hydrazone dyes. 1HNMR data of the prepared dyes exhibited a pure hydrazone form as a mixture of E, Z isomers. These dyes showing a significant emission in solid state as well as on the dyed fabric. The dyeing application on polyester fabrics was investigated which showing that these dyes show high affinity to polyester fabric, and minor change in the dye affinity by changing pH even under alkaline conditions was observed.

4.
Bioorg Med Chem Lett ; 29(3): 449-453, 2019 02 01.
Artículo en Inglés | MEDLINE | ID: mdl-30587446

RESUMEN

Liver X Receptor (LXR) agonists have been reported as a potential treatment for atherosclerosis, Alzheimer's disease and hepatitis C virus (HCV) infection. We have designed and synthesized a series of potent compounds based on a 1,2,4-triazole scaffold as novel LXR modulators. In cell-based cotransfection assays these compounds generally functioned as LXR agonists and we observed compounds with selectivity towards LXRα (7-fold) and LXRß (7-fold) in terms of potency. Assessment of the effects of selected compounds on LXR target gene expression in HepG2 cells revealed that compounds 6a-b and 8a-b behaved as inverse agonists on FASN expression even though they were agonists in the LXRα and LXRß cotransfection assays. Interestingly, these compounds had no effect on the expression of SREBP-1c confirming a unique LXR modulator pharmacology. Molecular docking studies and evaluation of ADME properties in-silico show that active compounds possess favorable binding modes and ADME profiles. Thus, these compounds may be useful for in vivo characterization of LXR modulators with unique profiles and determination of their potential clinical utility.


Asunto(s)
Receptores X del Hígado/agonistas , Triazoles/farmacología , Relación Dosis-Respuesta a Droga , Desarrollo de Medicamentos , Humanos , Receptores X del Hígado/genética , Modelos Moleculares , Estructura Molecular , Relación Estructura-Actividad , Triazoles/síntesis química , Triazoles/química
5.
J Med Chem ; 61(24): 10935-10956, 2018 12 27.
Artículo en Inglés | MEDLINE | ID: mdl-30004226

RESUMEN

Nuclear hormone receptors represent a large family of ligand-activated transcription factors that include steroid receptors, thyroid/retinoid receptors, and orphan receptors. Among nuclear hormone receptors, the liver X receptors have emerged as very important drug targets. These receptors regulate some of the most important metabolic functions, and they were also identified as anti-inflammatory transcription factors and regulators of the immune system. The development of drugs targeting liver X receptors continues to be a challenge, but advances in our knowledge of receptor structure and function move us forward, toward achieving this goal. This review highlights the latest advances in the development of synthetic LXR modulators in the primary literature from 2013 to 2017. In this review, we place great emphasis on the structure and function of LXRs because of their essential role in the drug design process. The structure-activity relationships of the most active and promising synthetic modulators are discussed.


Asunto(s)
Receptores X del Hígado/agonistas , Receptores X del Hígado/antagonistas & inhibidores , Animales , Aterosclerosis/tratamiento farmacológico , Colesterol/metabolismo , Humanos , Metabolismo de los Lípidos/efectos de los fármacos , Receptores X del Hígado/química , Receptores X del Hígado/metabolismo , Esteroides/química , Esteroides/farmacología , Relación Estructura-Actividad
6.
Environ Monit Assess ; 189(4): 180, 2017 Apr.
Artículo en Inglés | MEDLINE | ID: mdl-28342049

RESUMEN

The objective of this study is to perform a safety assessment of chromafenozide residue level on tomato at the Egyptian national level. An open field decline study of chromafenozide on tomato was performed. The theoretical maximum daily intake (TMDI) of chromafenozide was calculated for assessing the chronic dietary exposure indicating that the ADI value of chromafenozide (0.27 mg/kg bw/day) was not exceeded. As a result, the safety assessment of chromafenozide residue levels was attained. A validated method of the QuEChERS approach followed by HPLC-DAD analysis was used to determine the chromafenozide residues. The recoveries ranged from 70 to 88% with relative standard deviations ranging from 2.0 to 9.0%. The limit of quantitation was 0.01 mg/kg. The half-life of chromafenozide on tomatoes was 3.5 days.


Asunto(s)
Benzopiranos/análisis , Monitoreo del Ambiente , Hidrazinas/análisis , Residuos de Plaguicidas/análisis , Solanum lycopersicum/química , Cromatografía Líquida de Alta Presión/métodos , Egipto , Semivida
7.
Food Chem ; 182: 246-50, 2015 Sep 01.
Artículo en Inglés | MEDLINE | ID: mdl-25842334

RESUMEN

This study presents a method validation for extraction and quantitative analysis of azoxystrobin residues in green beans and peas using HPLC-UV and the results confirmed by GC-MS. The employed method involved initial extraction with acetonitrile after the addition of salts (magnesium sulfate and sodium chloride), followed by a cleanup step by activated neutral carbon. Validation parameters; linearity, matrix effect, LOQ, specificity, trueness and repeatability precision were attained. The spiking levels for the trueness and the precision experiments were (0.1, 0.5, 3 mg/kg). For HPLC-UV analysis, mean recoveries ranged between 83.69% to 91.58% and 81.99% to 107.85% for green beans and peas, respectively. For GC-MS analysis, mean recoveries ranged from 76.29% to 94.56% and 80.77% to 100.91% for green beans and peas, respectively. According to these results, the method has been proven to be efficient for extraction and determination of azoxystrobin residues in green beans and peas.


Asunto(s)
Fabaceae/química , Metacrilatos/química , Residuos de Plaguicidas/análisis , Pisum sativum/química , Pirimidinas/química , Acetonitrilos , Cromatografía de Gases y Espectrometría de Masas/métodos , Estrobilurinas
8.
Bull Environ Contam Toxicol ; 89(5): 1037-9, 2012 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-22965335

RESUMEN

One field experiment was conducted with lufenuron (Match(®) 5% EC) on tomato crop during August 2011. The main objective was to understand the residue and dissipation behavior of insecticide lufenuron in tomato fruit samples. The dissipation behavior of lufenuron insecticide followed first-order rate kinetics at standard recommended dose application. The average initial deposit of lufenuron in tomato was observed to be 1.299 mg kg(-1)at single application rate. This lufenuron residue dissipated to bellow LOQ of 0.03 mg kg(-1) 21 days after the treatment. Lufenuron residues were lost with pre-harvest intervals of 7 days, following application at the recommended dose by manufacture.


Asunto(s)
Benzamidas/análisis , Insecticidas/análisis , Residuos de Plaguicidas/análisis , Solanum lycopersicum/química , Contaminación de Alimentos , Cinética , Modelos Químicos
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