Elaine F F da Cunha

Centro Universitário de Lavras, Lavras, Minas Gerais, Brazil

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Publications (81)151.67 Total impact

  • Journal of biomolecular Structure & Dynamics 08/2015; DOI:10.1080/07391102.2015.1070750 · 2.98 Impact Factor
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    ABSTRACT: Probing thermal and solvent effects on hyperfine interactions and spin relaxation rate of d-FeOOH(1 0 0) and [MnH 3 buea(OH)]
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    ABSTRACT: Water pollution is a significant and growing problem throughout the world, especially in developing countries. In order to minimize environmental problems, catalysts have increasingly been designed to remove pollutants from the water. In an attempt to innovate by the creation of new low-cost alternatives to efficiently remove pollutants, the enzymatic treatment has been intensely studied for this purpose. Reactions catalyzed by enzymes are able to perform specific treatments, commonly with high rates of the final products. With this, the enzyme, peroxidase, is a promising candidate as a bioremediation catalyst. The efficiency of oxidoredutive enzymes, such as horseradish peroxidase (HRP) and soybean peroxidase (SP) have been studied, given that their performance depends on the substrate. In this investigation, experimental techniques and theoretical calculations have been employed in order to investigate the oxidative process for the ferulic acid and bromophenol blue dyes, performed by HRP and SP. Both enzymes showed a comparable behavior with respect to ferulic acid substrate. On the other hand, by utilizing bromophenol blue dye as a substrate, the behavior of the employed catalysts was significantly different. Experimental data have shown that HRP was more active toward bromophenol blue when compared to ferulic acid, being more rapidly degraded by the HRP enzyme. This tendency was confirmed by our theoretical Docking, PM6 semi-empirical method and DFT calculation results, in which the interaction, binding energies and transition states were determined.
    Journal of biomolecular Structure & Dynamics 07/2015; DOI:10.1080/07391102.2015.1063456 · 2.98 Impact Factor
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    ABSTRACT: Renin inhibitors pertain to a new generation class of antihypertensive agents. There are only a few studies on the computational modeling of such class of compounds and only one available drug in the market used as renin inhibitor for the treatment of hypertension, aliskiren. The present study reports the QSAR modeling of the activities of a series of indole-3-carboxamide derivatives using MIA-QSAR in order to propose new promising analogs as renin inhibitor candidates. The proposed structures were submitted to docking evaluation to search for the interaction modes responsible for the calculated bioactivities. In addition, the drug likeness of the proposed compounds was investigated using theoretical data related to pharmacokinetic properties. Overall, at least two promising candidates are proposed as highly active and pharmacokinetically acceptable renin inhibitors.
    Medicinal Chemistry Research 07/2015; 24(7):3097-3106. DOI:10.1007/s00044-015-1362-4 · 1.61 Impact Factor
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    ABSTRACT: One serious consequence of the current consumer society is the transformation of the environment into a waste receptacle arising from human activities. Because of the potential toxic effects of chromium solid waste containing this metal there are grounds for serious concern for the tanning and leather processing industry. The application of tannery waste as organic fertilizer has led to extensive contamination by chromium in agricultural areas and may cause the accumulation of this metal in soils and plants. This work evaluated the extraction of Cr +3 and Cr +6 contained in solid waste from the leather industry through density functional theory (DFT) calculations. The Gibbs free energy calculations reveal that the chelator ethylenediaminetetraacetic acid (EDTA) forms more stable complexes with metal ions of chromium compared with the structures of the complexes [Cr(NTA)(H 2 O) 2 ] and [Cr-collagen], the latter used to simulate the protein bound chrome leather.
    01/2015; 2014. DOI:10.1155/2014/754526
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    ABSTRACT: Abstract Nerve agents are organophosphates acting as potent inhibitors of acetylcholinesterase (AChE), the enzyme responsible for the hydrolysis of acetylcholine and, consequently, the termination of the transmission of nerve impulses. The inhibition of AChE by an organophosphate can be reversed by a nucleophilic agent able to dephosphorylate a serine residue in the active site of AChE. In this sense, the oximes are compounds capable of removing the nerve agent and reactivate the enzyme. Here we have applied a methodology involving theoretical docking and Quantum Mechanics/Molecular Mechanics (QM/MM), using the softwares Molegro(®) and Spartan(®), to evaluate the kinetic constants of reactivation and the interactions of the oxime BI-6 with AChE inhibited by different organophosphorus compounds (OP) in comparison to in vitro data. Results confirm that this method is suitable for the prediction of kinetic and thermodynamic parameters of oximes, which may be useful in the design and selection of new and more effective oximes.
    Journal of biomolecular Structure & Dynamics 11/2014; 33(9):1-22. DOI:10.1080/07391102.2014.989408 · 2.98 Impact Factor
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    Giovana Baptista Caldas · Teodorico C Ramalho · Elaine F F da Cunha
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    ABSTRACT: Four-dimensional quantitative structure-activity relationship (4D-QSAR) analysis was applied to a series of 52 benzothiophene analogs synthesized by Hiroshi Yamashita et al. (2011, United Sates Patent no. US8,349,840) and evaluated as dopamine D2 receptor inhibitors. The QSAR equations, generated by a combined scheme of genetic algorithms (GA) and partial least squares (PLS) regression, were evaluated by leave-one-out cross-validation, using a training and test set of 42 and ten compounds, respectively. Four different alignments were tested, and model 2, generated from Eq. 10, showed the best statistical results; it was therefore chosen to represent the data set. This study allowed a quantitative prediction of compounds potency and supported the design of the new benzothiophene.
    Journal of Molecular Modeling 10/2014; 20(10):2420. DOI:10.1007/s00894-014-2420-4 · 1.87 Impact Factor
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    ABSTRACT: Twelve novel 8-hydroxyquinoline derivatives were synthesized with good yields by performing copper-catalyzed Huisgen 1,3-dipolar cycloaddition ("click" reaction) between an 8-O-alkylated-quinoline containing a terminal alkyne and various aromatic or protected sugar azides. These compounds were evaluated in vitro for their antiproliferative activity on various cancer cell types. Protected sugar derivative 16 was the most active compound in the series, exhibiting potent antiproliferative activity and high selectivity toward ovarian cancer cells (OVCAR-03, GI50 < 0.25 μg mL(-1)); this derivative was more active than the reference drug doxorubicin (OVCAR-03, GI50 = 0.43 μg mL(-1)). In structure-activity relationship (SAR) studies, the physico-chemical parameters of the compounds were evaluated and docking calculations were performed for the α-glucosidase active site to predict the possible mechanism of action of this series of compounds.
    European Journal of Medicinal Chemistry 09/2014; 84:595–604. DOI:10.1016/j.ejmech.2014.07.061 · 3.43 Impact Factor
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    Dataset: CCHTS 2014
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    ABSTRACT: Magnetite is an iron oxide widely used as contrast agent in MRI, receiving considerable interest from nanoscience and nanotechnology. In this work, the face 1 0 0 of the magnetite structure was studied with water in order to obtain H-1 hyperfine coupling constants (HFCCs). Molecular dynamics (MD) calculations were performed using the ReaxFF program and for statistical inefficiency, structures were selected for HFCC and NMR calculations. From our theoretical findings, the magnetite in solution considerably increases the H-1 HFCC of water molecules. From our results, it is essential to incorporate the dynamics and solvent effects into NMR calculations of relaxation parameters.
    Chemical Physics Letters 08/2014; 609:88–92. DOI:10.1016/j.cplett.2014.06.030 · 1.99 Impact Factor
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    ABSTRACT: Leishmania donovani is a parasite that causes visceral leishmaniasis, a severe form of leishmaniasis that affects vital organs. An important target for the treatment of this disease is the protein α - β tubulin, which was modeled in this paper and proposed as a target for the treatment of visceral leishmaniasis. Two classes of compounds were studied, dinitroanilines and oxadiazoles. According to the docking results, dinitroanilines interact better with the L loop domain and oxadiazoles interact better with the colchicine domain.
    07/2014; 2014(4). DOI:10.1155/2014/492579
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    ABSTRACT: In the present work, we applied docking and molecular dynamics techniques to study 11 compounds inside the enzymes dihydrofolate reductase (DHFR) from the biological warfare agent Bacillus anthracis (BaDHFR) and Homo sapiens sapiens (HssDHFR). Six of these compounds were selected for a study with the mutant BaF96IDHFR. Our results corroborated with experimental data and allowed the proposition of a new molecule with potential activity and better selectivity for BaDHFR.
    European Journal of Medicinal Chemistry 06/2014; 91. DOI:10.1016/j.ejmech.2014.06.025 · 3.43 Impact Factor
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    Daniela Rodrigues Silva · Teodorico C Ramalho · Elaine F F Da Cunha
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    ABSTRACT: Dopamine is an abundant neurotransmitter in the brain, and acts as a regulator of many physiological functions in the central nervous system, such as motor activity, cognition, and positive reinforcement, and in the periphery, as a modulator of cardiovascular function, among others. Dopamine receptors belong to a superfamily of G protein-coupled receptors, and to date five sequences in the human body have been reported with various isoforms each. Disturbances in the dopaminergic systems are associated with several diseases, such as, for example, Parkinson's disease and schizophre-nia. Since the disturbances affecting the locomotor activity are related to dopamine D 2 receptors. Quantitative structure-activity relationship analysis in four-dimensional (4D-QSAR) studies was applied on a series of 73 tetracyclic tetrahydro-furan derivatives containing a substituted cyclic amine side chain with binding affinity towards dopamine D 2 receptors. The 4D-QSAR models were developed using 60 compounds, the training set, and externally validated using 13 com-pounds, the test set. We tested three different alignments, and the Model 3, generated from Equation 3, showed the best statistical results, the same being chosen to represent the data set. The model developed in this work shows descriptors with important pharmacophoric groups for inhibiting dopamine D 2 receptors, suggesting structural changes for new in-hibitors.
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    ABSTRACT: Understanding the molecular recognition process of nucleobases is one of the greatest challenges for both computational chemistry and biophysics fields. In fact, our results point out that it is a hard task to take into account the hydrophobic interactions, such as π−π and T-stacking interactions, by theoretical calculations using conven-tional force fields due to quantum effects of hyperconjugation and electronic correlation. In this line, our findings put in evidence that simple modifications in the Lennard-Jones potential can improve theoretical predictions in scenarios where hydrophobic interactions can drive the molecular recognition.
    The Journal of Physical Chemistry A 05/2014; 118(31):5808–5817. DOI:10.1021/jp411230w · 2.78 Impact Factor
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    ABSTRACT: We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory of atoms in molecules (QTAIM) and electron localisation functions (ELFs) methods. The electron density of the complexes has been characterised, and the hydrogen bonding energy, as well as the QTAIM and ELF parameters, is consistent, providing deep insight into the origin of the hydrogen bonding in these complexes. It was found that in both linear and angular HX…HX and CH3X…HX dimers, F atoms form stronger HB than Br and Cl, but they need short (∼2 Å) X…HX contacts.
    Molecular Simulation 04/2014; 41(7). DOI:10.1080/08927022.2014.904514 · 1.12 Impact Factor
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    ABSTRACT: Anti-HIV compounds comprise inhibitors of some different biological targets, like HIV protease, integrase and reverse transcriptase enzymes, and entry and fusion proteins. These drugs are usually administered in drug cocktails (AIDS cocktails); the use of a single multi-target anti-HIV-1 compound against AIDS would avoid a more exhaustive therapeutic treatment. The QSAR modeling of reverse transcriptase inhibitors and anti-HIV-1 compounds in general is reported and, given some substructural similarity between the compounds of these two classes, novel compounds with possible double action against HIV-1 were proposed and their bioactivities estimated using the QSAR model. Docking studies were also developed to validate the QSAR predictions, as well as to understand the mode of interaction of the proposed compounds and to compute the docking scores of some derivatives (not predictable using the QSAR model) in the active site of HIV reverse transcriptase.
    Medicinal Chemistry Research 03/2014; 23(3). DOI:10.1007/s00044-013-0765-3 · 1.61 Impact Factor
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    01/2014; 6(3). DOI:10.5935/1984-6835.20140041
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    ABSTRACT: Acetylcholinesterase (AChE) is responsible for hydrolysis of acetylcholine (ACh), a function, which if disrupted, leads to cholinergic syndrome. Carbamates (CB) and organophosphorus compounds (OP) are AChE inhibitors, toxic and capable of causing severe poisoning or death to exposed individuals. The AChE reactivation is considered the main function of the oximes. In case of poisoning by CB, there is no consistent data in the literature for an oxime reactivation mechanism. In this work, we evaluated the affinity and reactivity of oximes with activity already reported against AChE inhibited by the OP chemical warfare agent ciclosarin, with MmAChE and HsAChE active sites inhibited by the CB pesticide carbofuran. Thus, our theoretical data indicate that HLO-7, BI-6 and K005 compounds may be promising reactivators of AChE inhibited by carbofuran.
    Combinatorial chemistry & high throughput screening 12/2013; 17(6). DOI:10.2174/1386207316666131217100416 · 1.93 Impact Factor
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    ABSTRACT: Neurodegenerative disorders are related to the progressive loss of structure or function and, eventually, death of neurons. These processes are responsible for diseases like Parkinson’s, Alzheimer’s, and Huntington’s, and the main molecular target for the drug design against these illnesses today is the enzyme acetylcholinesterase (AChE). Following this line, in the present work, we applied docking techniques to study some piperidine derivative inhibitors of AChE and further propose structures of six new AChE inhibitors as potential new drugs against neurodegenerative disorders. The best inhibitor proposed was submitted to additional molecular dynamics simulations steps.
    10/2013; 2013(22). DOI:10.1155/2013/278742
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    ABSTRACT: Organotin compounds are the active components of some fungicides, which are potential inhibitors of the F(1)F(0)-ATP synthase. The studies about the reaction mechanism might indicate a pathway to understand how these compounds work in biological systems, however, has not been clarified so far. In this line, molecular modeling studies and density functional theory calculations were performed in order to understand the molecular behavior of those compounds when they interact with the active site of the enzyme. Our findings indicate that a strong interaction with His132 can favor a chemical reaction with organotin compounds due to π-π stacking interactions with aromatic rings of organotin compounds. Furthermore, dependence on molecule size is related to possibility of reaction with the amino acid residue His132. Thus, it can also be noticed, for organotin compounds, that substituents with four carbons work by blocking the subunit a, in view of the high energy transition found characterized by steric hindrance.
    Journal of biomolecular Structure & Dynamics 10/2013; 31(10):1175. DOI:10.1080/07391102.2012.726533 · 2.98 Impact Factor

Publication Stats

496 Citations
151.67 Total Impact Points

Institutions

  • 2014
    • Centro Universitário de Lavras
      Lavras, Minas Gerais, Brazil
  • 2007–2014
    • Universidade Federal de Lavras (UFLA)
      • Departamento de Química
      Lavras, Minas Gerais, Brazil
  • 2011–2012
    • Federal University of Minas Gerais
      • Departamento de Química
      Cidade de Minas, Minas Gerais, Brazil
  • 2009
    • Martin Luther University of Halle-Wittenberg
      • Division of Pharmaceutical Chemistry and Clinical Pharmacy
      Halle-on-the-Saale, Saxony-Anhalt, Germany
  • 2005
    • Universidade Aberta do Brasil
      San Paulo, São Paulo, Brazil
  • 2004–2005
    • Federal University of Rio de Janeiro
      • • Departamento de Química Orgânica
      • • Instituto de Química (IQ)
      Rio de Janeiro, Rio de Janeiro, Brazil