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	Provedor de dados BJPS (2) Autor Abbaszadeh,Mehran (1) Arshad,Muhammad (1) Ayub,Khurshid (1) Ejaz,Asma (1) Farooq,Ariba (1) Gilani,Mazhar Amjad (1) Kiani,Farhoush (1) Koohyar,Fardad (1) Kumar,Anupriya (1) Ninomiya,Ichiya (1) Pousti,Mohammad (1) Yar,Muhammad (1) Mais... Palavra-chave Density Functional Theory (2) Acetylcholinesterase (AChE) (1) Acid/dissociation constants (1) Alzheimer's disease (1) Antioxidant compounds (1) Butyrylcholinesterase (BChE) (1) Chronic diseases (1) Computational chemistry (1) Computational studies (1) DPPH assay (1) Indole derivatives (1) Molecular docking (1) Muscimol (1) Nanodrug (1) Mais... Tipo do documento Info:eu-repo/semantics/article (2) Ano 2015 (2) País Brazil (2) Idioma Inglês (2)		Ordenar por:  Relevância Autor Título Ano Registros recuperados: 2 Primeira ... 1 ... Última Synthesis and DPPH scavenging assay of reserpine analogues, computational studies and in silico docking studies in AChE and BChE responsible for Alzheimer's disease BJPS Yar,Muhammad; Arshad,Muhammad; Farooq,Ariba; Gilani,Mazhar Amjad; Ayub,Khurshid; Ejaz,Asma; Kumar,Anupriya; Ninomiya,Ichiya. Alzheimer's disease (AD) is a fast growing neurodegenerative disorder of the central nervous system and anti-oxidants can be used to help suppress the oxidative stress caused by the free radicals that are responsible for AD. A series of selected synthetic indole derivatives were biologically evaluated to identify potent new antioxidants. Most of the evaluated compounds showed significant to modest antioxidant properties (IC50 value 399.07 140.0±50 µM). Density Functional Theory (DFT) studies were carried out on the compounds and their corresponding free radicals. Differences in the energy of the parent compounds and their corresponding free radicals provided a good justification for the trend found in their IC50 values. In silico, docking of compounds into... Tipo: Info:eu-repo/semantics/article Palavras-chave: Alzheimer's disease; Antioxidant compounds; Chronic diseases; Density Functional Theory; Molecular docking; Computational studies; DPPH assay; Indole derivatives; Acetylcholinesterase (AChE); Butyrylcholinesterase (BChE). Ano: 2015 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502015000100053 Theoretically nanoscale study on ionization of muscimol nano drug in aqueous solution BJPS Kiani,Farhoush; Abbaszadeh,Mehran; Pousti,Mohammad; Koohyar,Fardad. In the present work, acid dissociation constant (pKa) values of muscimol derivatives were calculated using the Density Functional Theory (DFT) method. In this regard, free energy values of neutral, protonated and deprotonated species of muscimol were calculated in water at the B3LYP/6-31G(d) basis sets. The hydrogen bond formation of all species had been analyzed using the Tomasi's method. It was revealed that the theoretically calculated pKa values were in a good agreement with the existing experimental pKa values, which were determined from capillary electrophoresis, potentiometric titration and UV-visible spectrophotometric measurements. Tipo: Info:eu-repo/semantics/article Palavras-chave: Nanodrug; Muscimol; Acid/dissociation constants; Computational chemistry; Density Functional Theory. Ano: 2015 URL: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502015000100213 Registros recuperados: 2 Primeira ... 1 ... Última

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