Search Results - "Silva, Talis Uelisson"

Study of furfural derivatives as a possible green corrosion inhibitor for mild steel in CO2-saturated formation water by da Cunha, Jéssica Nogueira, Evangelista, Brenno Danho Veras, Xavier, Amanda Vieira, da Silva, Talis Uelisson, de Oliveira, Sanair Massafra, de Araújo, Joyce Rodrigues, Archanjo, Bráulio Soares, de Paula Machado, Sérgio, Rezende, Michelle Jakeline Cunha, das Chagas Almeida, Tatiana, Mattos, Oscar Rosa, D’Elia, Eliane

“…The anticorrosive activity of furfural derivatives, by ex-situ and in-situ syntheses, on mild steel immersed in CO2-saturated formation water solution was…”
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DFT calculations of copper complexes mimicking superoxide dismutase and docking studies and molecular dynamics of the transition metal complex binding to serum albumin by Silva, Talis Uelisson da, Silva, Everton Tomaz, Albuquerque, Magaly Girão, Lima, Camilo Henrique da Silva, Machado, Sérgio de Paula

“…Superoxide dismutase (SOD) is a metalloenzyme whose antioxidant activity is mimicked by some transition metal complexes, and such ability can be added in…”
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Molecular modeling of [VO(L1–4)(R)] complexes (R = bipyridine, phenanthroline): DFT study of antioxidant activity, DNA binding and evaluation of electron-donating and -withdrawing substituent groups by Silva, Talis Uelisson da, Silva, Everton Tomaz da, Lima, Camilo Henrique da Silva, Machado, Sérgio de Paula

“…A DFT (density functional theory) study was conducted with eight oxovanadium complexes (C1 – C8) of general formula [VO(L1–4)(R)] (R = bipyridine,…”
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Thiohydantoins as Potential Antioxidant Agents: In vitro and in silico evaluation by Camargo, Priscila Goes, Fabris, Marcieli, Silva, Talis Uelisson, Silva Lima, Camilo Henrique, Paula Machado, Sérgio, Tonin, Lilian Tatiani Dusman, Lima Ferreira Bispo, Marcelle, Macedo, Fernando

“…Reactive oxygen species (ROS) cause oxidative damage to cellular membranes and macromolecules leading to diseases such as cancer. Antioxidants are chemical…”
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Molecular modeling of indazole-3-carboxylic acid and its metal complexes (Zn, Ni, Co, Fe and Mn) as NO synthase inhibitors: DFT calculations, docking studies and molecular dynamics simulations by Uelisson da Silva, Talis, Tomaz da Silva, Everton, de Carvalho Pougy, Karina, Henrique da Silva Lima, Camilo, de Paula Machado, Sérgio

“…[Display omitted] •HL and their M-complexes were investigated by means of molecular modelling.•The M-OH2 bond obtained showed good agreement with biological…”
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Effects of the aldehyde-derived ring substituent on the properties of two new bioinspired trimethoxybenzoylhydrazones: methyl vs nitro groups by Martins, Dayanne, Lamosa, Roberta, da Silva, Talis Uelisson, Ligiero, Carolina B P, de Paula Machado, Sérgio, Cukierman, Daphne S, Rey, Nicolás A

“…N -Acylhydrazones are a versatile class of organic compounds with a diversity of potential applications. In this study, two new structure-related…”
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Development of parameters compatible with the CHARMM36 force field for [Fe4S4]2+ clusters and molecular dynamics simulations of adenosine-5'-phosphosulfate reductase in GROMACS 2019 by da Silva, Talis Uelisson, Pougy, Karina de Carvalho, Albuquerque, Magaly Girão, da Silva Lima, Camilo Henrique, Machado, Sérgio de Paula

“…DFT calculations were used to obtain parameters compatible with the CHARMM36 force field for iron-sulfur clusters (Fe-S) of the type [Fe 4 S 4 ] 2+ that are…”
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Electronic investigation of the effect of substituents on the SOD mimic activity of copper (II) complexes with 8-hydroxyquinoline-derived ligands by da Silva, Talis Uelisson, Pougy, Karina de Carvalho, da Silva, Everton Tomaz, Lima, Camilo Henrique da Silva, Machado, Sérgio de Paula

“…Density functional theory (DFT) calculations were used to study the superoxide dismutase (SOD) mimic activity of two Cu2+ complexes with ligands derived from…”
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Molecular dynamics simulations of aqueous systems of inhibitor candidates for adenosine-5'-phosphosufate reductase by da Silva, Talis Uelisson, Pougy, Karina de Carvalho, Albuquerque, Magaly Girão, Lima, Camilo Henrique da Silva, Machado, Sérgio de Paula

“…Molecular dynamics (MD) simulations were used to evaluate some chelating agents as potential candidates to inhibitors for dissimilatory…”
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Coordination of methylene blue to group 11 and 12 transition metals: A DFT study by da Silva, Talis Uelisson, da Silva, Everton Tomaz, Machado, Sérgio de Paula

“…[Display omitted] •Possible coordination modes of methylene blue to cations from groups 11 and 12.•Cu+ complex is more easily accessible than the…”
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Theoretical study of binuclear Cu-M complexes (M = Zn, Cu, Ni) with p-xylylene-bridged-bis(1,4,7-triazacyclononane) ligands: Possible CuZnSOD mimics by da Silva, Talis Uelisson, da Silva, Everton Tomaz, Lima, Camilo Henrique da Silva, Machado, Sérgio de Paula

“…[Display omitted] •Binuclear complexes Cu-M (M = Zn, Cu and Ni) were investigated by DFT calculations.•Theoretical parameters obtained showed good agreement…”
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A DFT study of cis-[Ru(NO)(NO2)bpy(dye)2]+ complexes as NO donors by da Silva, Everton Tomaz, da Silva, Talis Uelisson, de Carvalho Pougy, Karina, da Silveira, Renata Bortoleto, da Silva, Roberto Santana, Machado, Sérgio de Paula

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Crystal structures, DFT calculations and Hirshfeld surface analysis of two (E)-3-(aryl)-1-(naphthalen-1-yl)prop-2-en-1-one chalcone derivatives, potential Mycobacterium tuberculosis Enoyl ACP reductase (InhA) inhibitors and optical materials: conformational differences within the prop-2-en-1-one unit by Albuquerque, Magaly Girão, Gonçalves, Raoni Schroeder B., Lima, Camilo Henrique da Silva, Maia, Fernanda Lima de Azevedo, Machado, Sérgio de Paula, Oliveira, Laudicéa do Nascimento, da Silva, Talis Uelisson, Wardell, James L., Wardell, Solange M.S.V.

“…•X-ray determinations of the crystal structures of two (E)-3-(aryl)-1-(naphthalen-1-yl)prop-2-en-1-ones•DFT calculations on two…”
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A DFT study of cis-[Ru(NO)(NO2)bpy(dye)2]n+ complexes as NO donors by da Silva, Everton Tomaz, da Silva, Talis Uelisson, de Carvalho Pougy, Karina, da Silveira, Renata Bortoleto, da Silva, Roberto Santana, Machado, Sérgio de Paula

“…[Display omitted] •A new complex, cis-[Ru(NO)(NO2)bpy(AO)2](PF6)2, was synthesized and characterized.•NO release from ruthenium-nitrosyl complexes with dye…”
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