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[PMID]: 29166796 [Au] Autor: Gao XH; Liu LB; Liu HR; Tang JJ; Kang L; Wu H; Cui P; Yan J [Ad] Endereço: a Key Laboratory Breeding Base of Hu'nan Oriented Fundamental and Applied Research of Innovative Pharmaceutics, College of Pharmacy , Changsha Medical University , Changsha , China. [Ti] Título: Structure-activity relationship investigation of benzamide and picolinamide derivatives containing dimethylamine side chain as acetylcholinesterase inhibitors. [So] Source: J Enzyme Inhib Med Chem;33(1):110-114, 2018 Dec. [Is] ISSN: 1475-6374 [Cp] País de publicação: England [La] Idioma: eng [Ab] Resumo: A series of benzamide and picolinamide derivatives containing dimethylamine side chain (4a-4c and 7a-7i) were synthesised and evaluated for acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitory activity in vitro. Structure-activity relationship investigation revealed that the substituted position of dimethylamine side chain markedly influenced the inhibitory activity and selectivity against AChE and BChE. In addition, it seemed that the bioactivity of picolinamide amide derivatives was stronger than that of benzamide derivatives. Among them, compound 7a revealed the most potent AChE inhibitory activity (IC : 2.49 ± 0.19 µM) and the highest selectivity against AChE over BChE (Ratio: 99.40). Enzyme kinetic study indicated that compound 7a show a mixed-type inhibition against AChE. The molecular docking study revealed that this compound can bind with both the catalytic site and the peripheral site of AChE. [Mh] Termos MeSH primário: Benzamidas/farmacologia Inibidores da Colinesterase/farmacologia Dimetilaminas/farmacologia Ácidos Picolínicos/farmacologia [Mh] Termos MeSH secundário: Acetilcolinesterase/metabolismo Amidas/síntese química Amidas/química Amidas/farmacologia Animais Benzamidas/síntese química Benzamidas/química Butirilcolinesterase/metabolismo Inibidores da Colinesterase/síntese química Inibidores da Colinesterase/química Dimetilaminas/química Relação Dose-Resposta a Droga Enguias Seres Humanos Modelos Moleculares Estrutura Molecular Ácidos Picolínicos/síntese química Ácidos Picolínicos/química Relação Estrutura-Atividade [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Amides); 0 (Benzamides); 0 (Cholinesterase Inhibitors); 0 (Dimethylamines); 0 (Picolinic Acids); 6X80438640 (benzamide); ARQ8157E0Q (dimethylamine); EC 3.1.1.7 (Acetylcholinesterase); EC 3.1.1.8 (Butyrylcholinesterase); I3550CCL59 (picolinamide) [Em] Mês de entrada: 1711 [Cu] Atualização por classe: 171128 [Lr] Data última revisão: 171128 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 171124 [St] Status: MEDLINE [do] DOI: 10.1080/14756366.2017.1399885

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[PMID]: 28774600 [Au] Autor: Lv J; Wang L; Li Y [Ad] Endereço: School of Environment and Architecture, University of Shanghai for Science and Technology, Shanghai 200093, China; State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai 200092, China. Electronic address: lujuan@usst.edu.cn. [Ti] Título: Characterization of N-nitrosodimethylamine formation from the ozonation of ranitidine. [So] Source: J Environ Sci (China);58:116-126, 2017 Aug. [Is] ISSN: 1001-0742 [Cp] País de publicação: Netherlands [La] Idioma: eng [Ab] Resumo: N-nitrosodimethylamine (NDMA) is an emerging disinfection by-product which is formed during water disinfection in the presence of amine-based precursors. Ranitidine, as one kind of amine-based pharmaceuticals, has been identified as NDMA precursor with high NDMA molar conversion during chloramination. This study focused on the characterization of NDMA formation during ozonation of ranitidine. Influences of operational variables (ozone dose, pH value) and water matrix on NDMA generation as well as ranitidine degradation were evaluated. The results indicate high reactivity of ranitidine with ozone. Dimethylamine (DMA) and NDMA were generated due to ranitidine oxidation. High pH value caused more NDMA accumulation. NDMA formation was inhibited under acid conditions (pH≤5) mainly due to the protonation of amines. Water matrix such as HCO and humic acid impacted NDMA generation due to OH scavenging. Compared with OH, ozone molecules dominated the productions of DMA and NDMA. However, OH was a critical factor in NDMA degradation. Transformation products of ranitidine during ozonation were identified using gas chromatography-mass spectrometry. Among these products, just DMA and N,N-dimethylformamide could contribute to NDMA formation due to the DMA group in the molecular structures. The NDMA formation pathway from ranitidine ozonation was also proposed. [Mh] Termos MeSH primário: Dimetilnitrosamina/química Modelos Químicos Ozônio/química Ranitidina/química Poluentes Químicos da Água/química [Mh] Termos MeSH secundário: Dimetilaminas Dimetilnitrosamina/análise Desinfecção Oxirredução Poluentes Químicos da Água/análise Purificação da Água/métodos [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Dimethylamines); 0 (Water Pollutants, Chemical); 66H7ZZK23N (Ozone); 884KT10YB7 (Ranitidine); ARQ8157E0Q (dimethylamine); M43H21IO8R (Dimethylnitrosamine) [Em] Mês de entrada: 1708 [Cu] Atualização por classe: 170811 [Lr] Data última revisão: 170811 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 170805 [St] Status: MEDLINE

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[PMID]: 28004053 [Au] Autor: Zhao H; Du L [Ad] Endereço: Environment Research Institute, Shandong University, Shanda South Road 27, 250100 Shandong, China. lindu@sdu.edu.cn. [Ti] Título: Atmospheric implication of the hydrogen bonding interaction in hydrated clusters of HONO and dimethylamine in the nighttime. [So] Source: Environ Sci Process Impacts;19(1):65-77, 2017 Jan 25. [Is] ISSN: 2050-7895 [Cp] País de publicação: England [La] Idioma: eng [Ab] Resumo: In this study, the stability of clusters formed by the trans- and cis-isomers of nitrous acid (HONO) with dimethylamine (DMA) and water has been characterized by density functional theory. The large red shifts of the OH-stretching transitions of both HONO isomers in the clusters indicate the formation of strong hydrogen bonds. At standard temperature and pressure, H O (acceptor) binds to HONO (donor) with binding energies of -25.0 to -24.6 kJ mol , less stable than those of DMA (acceptor) with HONO (donor) (-50.5 to -45.3 kJ mol ). Our findings indicate that hydration enhances proton transfer from HONO to DMA, and consequently increases the interaction strength (binding energies = -67.8 to -78.6 kJ mol ). The topological and generalized Kohn-Sham energy decomposition confirms strong hydrogen bond interactions. The clustering of HONO with DMA in the atmosphere is negligible as compared to the important H SO -DMA clusters. [Mh] Termos MeSH primário: Poluentes Atmosféricos/química Dimetilaminas/química Ácido Nitroso/química Água/química [Mh] Termos MeSH secundário: Ligações de Hidrogênio Periodicidade Temperatura Ambiente [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Air Pollutants); 0 (Dimethylamines); 059QF0KO0R (Water); ARQ8157E0Q (dimethylamine); T2I5UM75DN (Nitrous Acid) [Em] Mês de entrada: 1702 [Cu] Atualização por classe: 170817 [Lr] Data última revisão: 170817 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 161223 [St] Status: MEDLINE [do] DOI: 10.1039/c6em00598e

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[PMID]: 27800626 [Au] Autor: Conley L; Tao Y; Henry A; Koepf E; Cecchini D; Pieracci J; Ghose S [Ad] Endereço: Process Biochemistry, Biogen, 5000 Davis Drive, Research Triangle Park 27709, North Carolina. [Ti] Título: Evaluation of eco-friendly zwitterionic detergents for enveloped virus inactivation. [So] Source: Biotechnol Bioeng;114(4):813-820, 2017 Apr. [Is] ISSN: 1097-0290 [Cp] País de publicação: United States [La] Idioma: eng [Ab] Resumo: Inclusion of a detergent in protein biotherapeutic purification processes is a simple and very robust method for inactivating enveloped viruses. The detergent Triton X-100 has been used for many years and is part of the production process of several commercial therapeutic proteins. However, recent ecological studies have suggested that Triton X-100 and its break-down products can potentially behave as endocrine disrupters in aquatic organisms, raising concerns from an environmental impact perspective. As such, discharge of Triton X-100 into the waste water treatment plants is regulated in some jurisdictions, and alternative detergents for viral inactivation are required. In this work, we report on the identification and evaluation of more eco-friendly detergents as viable replacements for Triton X-100. Five detergent candidates with low to moderate environmental impact were initially identified and evaluated with respect to protein stability, followed by proof-of-concept virus inactivation studies using a model enveloped virus. From the set of candidates lauryldimethylamine N-oxide (LDAO) was identified as the most promising detergent due to its low ecotoxicity, robust anti-viral activity (LRV >4 at validation set-point conditions with X-MuLX), and absence of any negative impact on protein function. This detergent exhibited effective and robust virus inactivation in a broad range of protein concentrations, solution conductivities, pHs, and in several different cell culture fluid matrices. The only process parameter which correlated with reduced virus inactivation potency was LDAO concentration, and then only when the concentration was reduced to below the detergent's critical micelle concentration (CMC). Additionally, this work also demonstrated that LDAO was cleared to below detectable levels after Protein A affinity chromatography, making it suitable for use in a platform process that utilizes this chromatographic mode for protein capture. All these findings suggest that LDAO may be a practical alternative to Triton X-100 for use in protein therapeutic production processes for inactivating enveloped viruses. Biotechnol. Bioeng. 2017;114: 813-820. © 2016 Wiley Periodicals, Inc. [Mh] Termos MeSH primário: Detergentes/química Detergentes/farmacologia Dimetilaminas/química Dimetilaminas/farmacologia Inativação de Vírus/efeitos dos fármacos [Mh] Termos MeSH secundário: Química Verde Herpesvirus Suídeo 1/efeitos dos fármacos Vírus da Leucemia Murina/efeitos dos fármacos Modelos Moleculares Octoxinol/química Octoxinol/farmacologia [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Detergents); 0 (Dimethylamines); 4F6FC4MI8W (dodecyldimethylamine oxide); 9002-93-1 (Octoxynol) [Em] Mês de entrada: 1710 [Cu] Atualização por classe: 171010 [Lr] Data última revisão: 171010 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 161102 [St] Status: MEDLINE [do] DOI: 10.1002/bit.26209

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[PMID]: 27718429 [Au] Autor: Han Y; Chen ZL; Shen JM; Wang JH; Li WW; Li J; Wang BY; Tong LN [Ad] Endereço: College of Civil Engineering and Architecture, Zhejiang University of Technology, Hangzhou 310014, China. Electronic address: yinghan@zjut.edu.cn. [Ti] Título: The role of Cu(II) in the reduction of N-nitrosodimethylamine with iron and zinc. [So] Source: Chemosphere;167:171-177, 2017 Jan. [Is] ISSN: 1879-1298 [Cp] País de publicação: England [La] Idioma: eng [Ab] Resumo: The role of Cu(II) in the reduction of N-nitrosodimethylamine (NDMA) with zero-valent metals was investigated by determining the effects of Cu(II) on the removal, kinetics, products, and mechanism. NDMA removal was enhanced, and all reactions followed a pseudo-first-order kinetic model except for the Fe and Fe/0.1 mM Cu(II) systems. The iron mass-normalized pseudo-first-order rate constants (k ) increased with the Cu(II) concentration. The zinc mass-normalized pseudo-first-order rate constants (k ) were identical to those with the Cu(II) concentrations from 0.1 mM to 1.0 mM and were higher with 2.0 mM Cu(II). The types of products detected were unchanged. Some unknown products were also found. NDMA was reduced to 1,1-dimethylhydrazine (unsymmetrical dimethylhydrazine, UDMH). Then, UDMH was reduced into dimethylamine (DMA) by the Fe/Cu(II) and Zn/Cu(II) systems. Catalytic hydrogenation was proposed as the reduction mechanism. Several copper species, such as Cu(OH) in the Fe/Cu(II) system and Cu O and Cu(OH) in the Zn/Cu(II) system enhanced NDMA reduction. Differences between the Fe/Cu(II) and Zn/Cu(II) systems were caused by the reduction potentials and surface conditions of the different metals and the copper species in the various systems. [Mh] Termos MeSH primário: Cobre/química Dimetilnitrosamina/química Ferro/química Poluentes Químicos da Água/química Zinco/química [Mh] Termos MeSH secundário: Dimetilaminas/química Dimetilidrazinas/química Cinética Oxirredução Purificação da Água [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Dimethylamines); 0 (Dimethylhydrazines); 0 (Water Pollutants, Chemical); 4WPQ90N53J (dimazine); 789U1901C5 (Copper); ARQ8157E0Q (dimethylamine); E1UOL152H7 (Iron); J41CSQ7QDS (Zinc); M43H21IO8R (Dimethylnitrosamine) [Em] Mês de entrada: 1703 [Cu] Atualização por classe: 170916 [Lr] Data última revisão: 170916 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 161009 [St] Status: MEDLINE

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[PMID]: 26998712 [Au] Autor: Karakas E; Taveneau C; Bressanelli S; Marchi M; Robert B; Abel S [Ad] Endereço: a Maison de la Simulation, USR 3441 , CEA - CNRS - INRIA - Univ. Paris-Sud - Univ. de Versailles , 91191 , Gif sur Yvette , France. [Ti] Título: Derivation of original RESP atomic partial charges for MD simulations of the LDAO surfactant with AMBER: applications to a model of micelle and a fragment of the lipid kinase PI4KA. [So] Source: J Biomol Struct Dyn;35(1):159-181, 2017 Jan. [Is] ISSN: 1538-0254 [Cp] País de publicação: England [La] Idioma: eng [Ab] Resumo: In this paper, we describe the derivation and the validation of original RESP atomic partial charges for the N, N-dimethyl-dodecylamine oxide (LDAO) surfactant. These charges, designed to be fully compatible with all the AMBER force fields, are at first tested against molecular dynamics simulations of pure LDAO micelles and with a fragment of the lipid kinase PIK4A (DI) modeled with the QUARK molecular modeling server. To model the micelle, we used two distinct AMBER force fields (i.e. Amber99SB and Lipid14) and a variety of starting conditions. We find that the micelle structural properties (such as the shape, size, the LDAO headgroup hydration, and alkyl chain conformation) slightly depend on the force field but not on the starting conditions and more importantly are in good agreement with experiments and previous simulations. We also show that the Lipid14 force field should be used instead of the Amber99SB one to better reproduce the C(sp3)C(sp3)C(sp3)C(sp3) conformation in the surfactant alkyl chain. Concerning the simulations with LDAO-DI protein, we carried out different runs at two NaCl concentrations (i.e. 0 and 300 mM) to mimic, in the latter case, the experimental conditions. We notice a small dependence of the simulation results with the LDAO parameters and the salt concentration. However, we find that in the simulations, three out of four tryptophans of the DI protein are not accessible to water in agreement with our fluorescence spectroscopy experiments reported in the paper. [Mh] Termos MeSH primário: Âmbar/química Dimetilaminas/química Conformação Molecular Simulação de Dinâmica Molecular Tensoativos/química [Mh] Termos MeSH secundário: Lipídeos/química Micelas Antígenos de Histocompatibilidade Menor/química Fosfotransferases (Aceptor do Grupo Álcool)/química Ligação Proteica Proteínas/química Proteínas/metabolismo Eletricidade Estática [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Amber); 0 (Dimethylamines); 0 (Lipids); 0 (Micelles); 0 (Minor Histocompatibility Antigens); 0 (Proteins); 0 (Surface-Active Agents); 4F6FC4MI8W (dodecyldimethylamine oxide); EC 2.7.1.- (Phosphotransferases (Alcohol Group Acceptor)); EC 2.7.1.67 (phosphatidylinositol phosphate 4-kinase) [Em] Mês de entrada: 1703 [Cu] Atualização por classe: 170817 [Lr] Data última revisão: 170817 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 160322 [St] Status: MEDLINE [do] DOI: 10.1080/07391102.2015.1135822

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[PMID]: 27851736 [Au] Autor: Ortmayer M; Lafite P; Menon BR; Tralau T; Fisher K; Denkhaus L; Scrutton NS; Rigby SE; Munro AW; Hay S; Leys D [Ad] Endereço: Manchester Institute of Biotechnology, School of Chemistry, 131 Princess Street, University of Manchester, Manchester M1 7DN, UK. [Ti] Título: An oxidative N-demethylase reveals PAS transition from ubiquitous sensor to enzyme. [So] Source: Nature;539(7630):593-597, 2016 11 24. [Is] ISSN: 1476-4687 [Cp] País de publicação: England [La] Idioma: eng [Ab] Resumo: The universal Per-ARNT-Sim (PAS) domain functions as a signal transduction module involved in sensing diverse stimuli such as small molecules, light, redox state and gases. The highly evolvable PAS scaffold can bind a broad range of ligands, including haem, flavins and metal ions. However, although these ligands can support catalytic activity, to our knowledge no enzymatic PAS domain has been found. Here we report characterization of the first PAS enzyme: a haem-dependent oxidative N-demethylase. Unrelated to other amine oxidases, this enzyme contains haem, flavin mononucleotide, 2Fe-2S and tetrahydrofolic acid cofactors, and specifically catalyses the NADPH-dependent oxidation of dimethylamine. The structure of the α subunit reveals that it is a haem-binding PAS domain, similar in structure to PAS gas sensors. The dimethylamine substrate forms part of a highly polarized oxygen-binding site, and directly assists oxygen activation by acting as both an electron and proton donor. Our data reveal that the ubiquitous PAS domain can make the transition from sensor to enzyme, suggesting that the PAS scaffold can support the development of artificial enzymes. [Mh] Termos MeSH primário: Oxirredutases N-Desmetilantes/química Oxirredutases N-Desmetilantes/metabolismo Pseudomonas mendocina/enzimologia [Mh] Termos MeSH secundário: Sítios de Ligação Coenzimas/metabolismo Cristalografia por Raios X Dimetilaminas/metabolismo Mononucleotídeo de Flavina/metabolismo Heme/metabolismo Proteínas com Ferro-Enxofre/química Proteínas com Ferro-Enxofre/metabolismo Modelos Moleculares NADP/metabolismo Oxirredução Oxigênio/metabolismo Domínios Proteicos Subunidades Proteicas/química Subunidades Proteicas/metabolismo Tetra-Hidrofolatos/metabolismo [Pt] Tipo de publicação: JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T [Nm] Nome de substância: 0 (Coenzymes); 0 (Dimethylamines); 0 (Iron-Sulfur Proteins); 0 (Protein Subunits); 0 (Tetrahydrofolates); 42VZT0U6YR (Heme); 43ZWB253H4 (5,6,7,8-tetrahydrofolic acid); 53-59-8 (NADP); 7N464URE7E (Flavin Mononucleotide); ARQ8157E0Q (dimethylamine); EC 1.5.- (Oxidoreductases, N-Demethylating); S88TT14065 (Oxygen) [Em] Mês de entrada: 1703 [Cu] Atualização por classe: 170922 [Lr] Data última revisão: 170922 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 161117 [St] Status: MEDLINE [do] DOI: 10.1038/nature20159

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[PMID]: 27783046 [Au] Autor: Giuglio-Tonolo AG; Terme T; Vanelle P [Ad] Endereço: Aix-Marseille Université, CNRS, Institut de Chimie Radicalaire ICR, UMR 7273, Laboratoire de Pharmaco-Chimie Radicalaire, Marseille 13385, France. gamal.giuglio-tonolo@univ-amu.fr. [Ti] Título: Original Synthesis of Fluorenyl Alcohol Derivatives by Reductive Dehalogenation Initiated by TDAE. [So] Source: Molecules;21(10), 2016 Oct 24. [Is] ISSN: 1420-3049 [Cp] País de publicação: Switzerland [La] Idioma: eng [Ab] Resumo: We report here a novel and easy-to-handle reductive dehalogenation of 9-bromofluorene in the presence of arylaldehydes and dicarbonyl derivatives to give the corresponding fluorenyl alcohol derivatives and Darzens epoxides as by-products in tetrakis(dimethylamino)ethylene (TDAE) reaction conditions. The reaction is believed to proceed via two successive single electron transfers to generate the fluorenyl anion which was able to react with different electrophiles. A mechanistic study was conducted to understand the formation of the epoxide derivatives. [Mh] Termos MeSH primário: Álcoois/síntese química Dimetilaminas/química Etanolaminas/síntese química Etilenos/química Fluorenos/síntese química [Mh] Termos MeSH secundário: Álcoois/química Anti-Inflamatórios não Esteroides/química Fluorenos/química Propionatos/química [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (9-fluorenylidene); 0 (Alcohols); 0 (Anti-Inflammatory Agents, Non-Steroidal); 0 (Dimethylamines); 0 (Ethanolamines); 0 (Ethylenes); 0 (Fluorenes); 0 (Propionates); 0 (tetrakis(dimethylamino)ethylene); 325708J22C (cicloprofen); F38R0JR742 (lumefantrine) [Em] Mês de entrada: 1706 [Cu] Atualização por classe: 170606 [Lr] Data última revisão: 170606 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 161027 [St] Status: MEDLINE

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[PMID]: 27768529 [Au] Autor: Contiero RL; Biffe DF; Constantin J; de Oliveira RS; Braz GB; Lucio FR; Schleier JJ [Ad] Endereço: a Agronomy Department , Universidade Estadual de Maringá , Maringá, Paraná , Brazil. [Ti] Título: Effects of nozzle types and 2,4-D formulations on spray deposition. [So] Source: J Environ Sci Health B;51(12):888-893, 2016 Dec. [Is] ISSN: 1532-4109 [Cp] País de publicação: England [La] Idioma: eng [Ab] Resumo: The objective of this study was to evaluate the effects of nozzle types and 2,4-D formulations on spray deposition on different targets. Two field experiments were carried out in a completely randomized design, and treatments were arranged in a factorial scheme. Species in experiment 1 were Sumatran fleabane (Conyza sumatrensis) and Brazil pusley (Richardia brasiliensis) and in experiment 2 were soybeans (Glycine max) and Benghal dayflower (Commelina benghalensis). For both experiments, the first factor corresponded to spray nozzles with different settings (AD 110.015 - 61 and 105 L ha ; AD 015-D - 75 and 146 L ha ; XR 110.0202 - 200 L ha ; and ADIA-D 110.02 - 208 L ha ) and the second factor consisted of two formulations of 2,4-D (amine and choline). The formulation of 2,4-D choline has contained Colex-D™ Technology. Similar or higher spray deposition was observed on the leaves and artificial targets when using 2,4-D choline as compared to the 2,4-D amine formulation, and these differences in deposition were more evident for nozzles applying lower spray volumes. Deposition was more affected by nozzle type when amine formulation was used, compared to choline formulation. [Mh] Termos MeSH primário: Ácido 2,4-Diclorofenoxiacético/administração & dosagem Agricultura/instrumentação Agricultura/métodos [Mh] Termos MeSH secundário: Brasil Commelina Conyza/efeitos dos fármacos Dimetilaminas/administração & dosagem Desenho de Equipamento Plantas Daninhas/efeitos dos fármacos Distribuição Aleatória Feijão de Soja [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Dimethylamines); 2008-39-1 (2,4-D amine); 2577AQ9262 (2,4-Dichlorophenoxyacetic Acid) [Em] Mês de entrada: 1704 [Cu] Atualização por classe: 170817 [Lr] Data última revisão: 170817 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 161022 [St] Status: MEDLINE

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[PMID]: 27695293 [Au] Autor: Min JS; Kim D; Park JB; Heo H; Bae SH; Seo JH; Oh E; Bae SK [Ad] Endereço: Integrated Research Institute of Pharmaceutical Sciences, College of Pharmacy, The Catholic University of Korea, Bucheon. [Ti] Título: Application of physiologically based pharmacokinetic modeling in predicting drug-drug interactions for sarpogrelate hydrochloride in humans. [So] Source: Drug Des Devel Ther;10:2959-2972, 2016. [Is] ISSN: 1177-8881 [Cp] País de publicação: New Zealand [La] Idioma: eng [Ab] Resumo: BACKGROUND: Evaluating the potential risk of metabolic drug-drug interactions (DDIs) is clinically important. OBJECTIVE: To develop a physiologically based pharmacokinetic (PBPK) model for sarpogrelate hydrochloride and its active metabolite, ( )-1-{2-[2-(3-methoxyphenyl)ethyl]-phenoxy}-3-(dimethylamino)-2-propanol (M-1), in order to predict DDIs between sarpogrelate and the clinically relevant cytochrome P450 (CYP) 2D6 substrates, metoprolol, desipramine, dextromethorphan, imipramine, and tolterodine. METHODS: The PBPK model was developed, incorporating the physicochemical and pharmacokinetic properties of sarpogrelate hydrochloride, and M-1 based on the findings from in vitro and in vivo studies. Subsequently, the model was verified by comparing the predicted concentration-time profiles and pharmacokinetic parameters of sarpogrelate and M-1 to the observed clinical data. Finally, the verified model was used to simulate clinical DDIs between sarpogrelate hydrochloride and sensitive CYP2D6 substrates. The predictive performance of the model was assessed by comparing predicted results to observed data after coadministering sarpogrelate hydrochloride and metoprolol. RESULTS: The developed PBPK model accurately predicted sarpogrelate and M-1 plasma concentration profiles after single or multiple doses of sarpogrelate hydrochloride. The simulated ratios of area under the curve and maximum plasma concentration of metoprolol in the presence of sarpogrelate hydrochloride to baseline were in good agreement with the observed ratios. The predicted fold-increases in the area under the curve ratios of metoprolol, desipramine, imipramine, dextromethorphan, and tolterodine following single and multiple sarpogrelate hydrochloride oral doses were within the range of ≥1.25, but <2-fold, indicating that sarpogrelate hydrochloride is a weak inhibitor of CYP2D6 in vivo. Collectively, the predicted low DDIs suggest that sarpogrelate hydrochloride has limited potential for causing significant DDIs associated with CYP2D6 inhibition. CONCLUSION: This study demonstrated the feasibility of applying the PBPK approach to predicting the DDI potential between sarpogrelate hydrochloride and drugs metabolized by CYP2D6. Therefore, it would be beneficial in designing and optimizing clinical DDI studies using sarpogrelate as an in vivo CYP2D6 inhibitor. [Mh] Termos MeSH primário: Citocromo P-450 CYP2D6/química Dimetilaminas/farmacocinética Propanóis/farmacocinética Succinatos/farmacocinética [Mh] Termos MeSH secundário: Simulação por Computador Citocromo P-450 CYP2D6/metabolismo Dimetilaminas/química Dimetilaminas/metabolismo Interações Medicamentosas Seres Humanos Modelos Biológicos Propanóis/química Propanóis/metabolismo Succinatos/química Succinatos/metabolismo [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 ((R,S)-1-(2-(2-(3-methoxyphenyl)ethyl)-phenoxy)-3-(dimethylamino)-2-propanol); 0 (Dimethylamines); 0 (Propanols); 0 (Succinates); 19P708E787 (sarpogrelate); EC 1.14.14.1 (Cytochrome P-450 CYP2D6) [Em] Mês de entrada: 1704 [Cu] Atualização por classe: 170405 [Lr] Data última revisão: 170405 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 161004 [St] Status: MEDLINE

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