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DQI - DEPARTAMENTO DE QUÍMICA

Produção Intelectual

Artigos (145)

• 2020, , Trends in the Recent Patent Literature on Cholinesterase Reactivators (2016-2019), ISSN: 2218273X
• 2020, , Theoretical Studies Aimed at Finding FLT3 Inhibitors and a Promising Compound and Molecular Pattern with Dual Aurora B/FLT3 Activity, ISSN: 14203049
• 2020, , Oxime K074 - in vitro and in silico reactivation of acetylcholinesterase inhibited by nerve agents and pesticides, ISSN: 15569543
• 2020, , Detection of Chemical Weapon Agents Using Spectroscopic Probes: A Computational Study, ISSN: 20909063
• 2020, , Mitochondriotropic action and DNA protection: Interactions between phenolic acids and enzymes, ISSN: 10956670
• 2019, , The Role of Intramolecular Interactions on the Bioactive Conformation of Epinephrine, ISSN: 18681743
• 2019, , Non-conventional compounds with potential therapeutic effects against Alzheimer?s disease, ISSN: 14737175
• 2019, , Recent Developments in Metal-Based Drugs and Chelating Agents for Neurodegenerative Diseases Treatments, ISSN: 14220067
• 2019, , Asymmetric biodegradation of the nerve agents Sarin and VX by human dUTPase: chemometrics, molecular docking and hybrid QM/MM calculations, ISSN: 07391102
• 2019, , Indolin-2-one Derivatives: Theoretical Studies Aimed at Finding More Potent Aurora B Kinase Inhibitors, ISSN: 15701808
• 2019, , Structure-Based Virtual Screening and Synthesis of Mn ²⁺ Complexes of Benzothiazole Derivatives for Designing New MRI Probes, ISSN: 23656549
• 2019, , Disarming Pseudomonas aeruginosa Virulence by the Inhibitory Action of 1,10-Phenanthroline-5,6-Dione-Based Compounds: Elastase B (LasB) as a Chemotherapeutic Target, ISSN: 1664302X
• 2019, , Development of technologies applied to the biodegradation of warfare nerve agents: Theoretical evidence for asymmetric homogeneous catalysis, ISSN: 00092797
• 2019, , Slight difference in the isomeric oximes K206 and K203 makes huge difference for the reactivation of organophosphorus-inhibited AChE: Theoretical and experimental aspects, ISSN: 00092797
• 2019, , Future Therapeutic Perspectives into the Alzheimer?s Disease Targeting the Oxidative Stress Hypothesis, ISSN: 14203049
• 2019, , Does induced current density explain the C-H and C-F Perlin effects?, ISSN: 14639076
• 2019, , Molecular Modelling of Potential Candidates for the Treatment of Depression, ISSN: 18681743
• 2018, , Indolin-2-one Derivatives: Theoretical Studies Aimed at Finding More Potent Aurora B Kinase Inhibitors, ISSN: 15701808
• 2018, , Insights into the Drug Repositioning Applied to the Alzheimer's Disease Treatment and Future Perspectives, ISSN: 15672050
• 2018, , A newly developed oxime K203 is the most effective reactivator of tabun-inhibited acetylcholinesterase, ISSN: 20506511
• 2018, , Multi-Objective Optimization of Benzamide Derivatives as Rho Kinase Inhibitors, ISSN: 18681743
• 2018, , Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication, ISSN: 14220067
• 2018, , Synergism of Plant Compound With Traditional Antimicrobials Against Streptococcus spp. Isolated From Bovine Mastitis, ISSN: 1664302X
• 2018, , Design of Novel N-Myristoyltransferase Inhibitors of Leishmania donovani Using Four-Dimensional Quantitative Structure-Activity Relationship Analysis, ISSN: 01035053
• 2018, , QSAR Study of N-Myristoyltransferase Inhibitors of Antimalarial Agents, ISSN: 14203049
• 2018, , Insights into the pharmaceuticals and mechanisms of neurological orphan diseases: Current Status and future expectations, ISSN: 03010082
• 2018, , Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg2+ system: molecular dynamics and quantum calculations, ISSN: 16102940
• 2018, , Two Novel Donepezil-Lipoic Acid Hybrids: Synthesis, Anticholinesterase and Antioxidant Activities and Theoretical Studies, ISSN: 01035053
• 2017, , Theoretical structural and electronic analyses with emphasis on the reactivity of iron oxide prototypes in methane C-H bond activation, ISSN: 18785190
• 2017, , Comparing Structure and Dynamics of Solvation of Different Iron Oxide Phases for Enhanced Magnetic Resonance Imaging, ISSN: 23656549
• 2017, , Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probes, ISSN: 1432881X
• 2017, , Towards the understanding of tetrahydroquinolines action in : larvicide or adulticide?, ISSN: 08927022
• 2017, , Multi-Objective Optimization of Benzamide Derivatives as Rho Kinase Inhibitors, ISSN: 18681743
• 2017, , Can Inhibitors of Snake Venom Phospholipases A2 Lead to New Insights into Anti-Inflammatory Therapy in Humans? A Theoretical Study, ISSN: 20726651
• 2017, , Toward the Classical Description of Halogen Bonds: A Quantum Based Generalized Empirical Potential for Fluorine, Chlorine, and Bromine, ISSN: 10895639
• 2016, , Probing kinetic and thermodynamic parameters as well as solvent and substituent effects on spectroscopic probes of 2-amino-1,4-naphthoquinone derivatives, ISSN: 2210271X
• 2016, , QSAR analysis of nicotinamidic compounds and design of potential Bruton?s tyrosine kinase (Btk) inhibitors, ISSN: 07391102
• 2016, , Flexibility in the Molecular Design of Acetylcholinesterase Reactivators: Probing Representative Conformations by Chemometric Techniques and Docking/QM Calculations, ISSN: 15701808
• 2016, , Combined experimental and theoretical study on the removal of pollutant compounds by peroxidases: affinity and reactivity toward a bioremediation catalyst, ISSN: 07391102
• 2016, , Structure-based Drugs Design Studies on Spleen Tyrosine Kinase Inhibitors, ISSN: 15701808
• 2016, , Quantitative Structure-Activity Relationship Studies for Potential Rho-Associated Protein Kinase Inhibitors, ISSN: 20909063
• 2016, , QSAR Models Guided by Molecular Dynamics Applied to Human Glucokinase Activators, ISSN: 17470277
• 2016, , Is the bioconformation of 5-deoxy-5-fluoro- -xylulose affected by intramolecular hydrogen bonds?, ISSN: 20462069
• 2016, , Asymmetric biocatalysis of the nerve agent VX by human serum paraoxonase 1: molecular docking and reaction mechanism calculations, ISSN: 10542523
• 2016, , Molecular Docking, Metal Substitution and Hydrolysis Reaction of Chiral Substrates of Phosphotriesterase, ISSN: 13862073
• 2016, , Insights into the value of statistical models and relativistic effects for the investigation of halogenated derivatives of fluorescent probes, ISSN: 1432881X
• 2016, , Synthesis, antiproliferative activities, and computational evaluation of novel isocoumarin and 3,4-dihydroisocoumarin derivatives, ISSN: 02235234
• 2016, , Degradation of organic compounds in a fenton system based on chitosan/Fe0/Fe2O3 composites: a theoretical and experimental study, ISSN: 1735207X
• 2016, , Synthesis, Structural Characterization, and Thermal Properties of the Poly(methylmethacrylate)/ δ -FeOOH Hybrid Material: An Experimental and Theoretical Study, ISSN: 16874110
• 2016, , QSAR analysis of nicotinamidic compounds and design of potential Brutons tyrosine kinase (Btk) inhibitors, ISSN: 07391102
• 2016, , Synthesis, antiproliferative activities, and computational evaluation of novel isocoumarin and 3,4-dihydroisocoumarin derivatives, ISSN: 02235234
• 2016, , Mechanistic studies of new oximes reactivators of human butyryl cholinesterase inhibited by cyclosarin and sarin, ISSN: 07391102
• 2015, , Quantum chemical topological analysis of hydrogen bonding in HX horizontal ellipsis HX and CH3X horizontal ellipsis HX dimers (X= Br, Cl, F), ISSN: 08927022
• 2015, , Molecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents, ISSN: 07391102
• 2015, , Molecular modeling and in vitro reactivation studybetween the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents, ISSN: 07391102
• 2015, , Theoretical design of new indole-3-carboxamide derivatives as renin inhibitors, ISSN: 10542523
• 2015, , Probing thermal and solvent effects on hyperfine interactions and spin relaxation rate of δ-FeOOH(100) and [MnH3buea(OH)]2−: Toward new MRI probes, ISSN: 2210271X
• 2015, , Quantum chemical topological analysis of hydrogen bonding in HX HX and CH ₃ X HX dimers (X = Br, Cl, F), ISSN: 08927022
• 2015, , Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis, ISSN: 02235234
• 2015, , Molecular insight into the inhibition mechanism of plant and rat 4-hydroxyphenylpyruvate dioxygenase by molecular docking and DFT calculations, ISSN: 10542523
• 2015, , Conformational Exploration of Enflurane in Solution and in a Biological Environment, ISSN: 10895639
• 2015, , Exploring Structure-based Drug Design for the Development of Multitarget Antihypertensives, ISSN: 15701808
• 2014, , Computational Evidence for the Reactivation Process of Human Acetylcholinesterase Inhibited by Carbamates, ISSN: 13862073
• 2014, , 4D-QSAR Model for Compounds with Binding Affinity Towards Dopamine D-2 Receptors, ISSN: 15701808
• 2014, , Computer-assisted design of novel 1,4-dihydropyridine calcium channel blockers, ISSN: 08927022
• 2014, , In Silico study of Leishmania donovani a- tubulin and inhibitors, ISSN: 09734945
• 2014, , Dynamics, NMR parameters and Hyperfine Coupling Constants of the Fe3O4(100)-water interface: implications for MRI Probes, ISSN: 00092614
• 2014, , Hydrophobic Non-Covalent Interactions of Inosine-Phenylalanine: A Theoretical Model for Investigating the Molecular Recognition of Nucleobases, ISSN: 10895639
• 2014, , Chemical Warfare: Perspectives on Reactivating the Enzyme Acetylcholinesterase Inhibited by Organophosphates, ISSN: 19846835
• 2014, , Quantum chemical topological analysis of hydrogen bonding in HX-HX and CH ₃ X-HX dimers (X =  Br, Cl, F), ISSN: 08927022
• 2014, , Use of ethylenediaminetetraacetic acid as a scavenger for chromium from wet blue leather waste: Thermodynamic and kinetics parameters, ISSN: 09734945
• 2014, , 4D-QSAR Model for Compounds with Binding Affinity Towards Dopamine D2 Receptors, ISSN: 15701808
• 2014, , Application of 4D-QSAR studies to a series of benzothiophene analogs, ISSN: 16102940
• 2014, , Synthesis and antiproliferative activity of 8-hydroxyquinoline derivatives containing a 1,2,3-triazole moiety, ISSN: 02235234
• 2014, , Computer-assisted design of dual-target anti-HIV-1 compounds, ISSN: 10542523
• 2013, , Molecular modeling studies of piperidine derivatives as new acetylcholinesterase inhibitors against neurodegenerative diseases, ISSN: 09734945
• 2013, , Bonding, Structure, and Stability of Clusters: Some Surprising Results from an Experimental and Theoretical Investigation in Gas Phase, ISSN: 09734945
• 2013, , Computational Evidence for the Reactivation Process of Human Acetylcholinesterase Inhibited by Carbamates, ISSN: 13862073
• 2013, , QSAR and Docking Studies of HCV NS3 Serine Protease Inhibitors, ISSN: 15734064
• 2013, , Construction and assessment of an organotin compound - F1FO-ATP Synthase reaction model: molecular docking and quantum calculations, ISSN: 07391102
• 2013, , Bonding, Structure, and Stability of [(Na)n(Phe)m] n+ Clusters: Some Surprising Results from an Experimental and Theoretical Investigation in Gas Phase, ISSN: 09734945
• 2013, , Construction and assessment of reaction models of Class I EPSP synthase. Part II: investigation of the EPSP ketal, ISSN: 07391102
• 2013, , Thermodynamic framework of hydrophobic/electrostatic interactions that can drive protein folding, ISSN: 07391102
• 2013, , Interactions of Pyrimidine Derivatives with Dihydrofolate Reductase and Thymidylate Synthase: Directions Toward Combating toxoplasmosis, ISSN: 15734072
• 2012, , Rational design of small modified peptides as ACE inhibitors, ISSN: 20402503
• 2012, , Understanding the inactivation process of organophosphorus herbicides: a DFT study of glyphosate metallic complexes with Zn2+, Ca2+, Mg2+, Cu2+, Co3+, Fe3+, Cr3+ and Al3+, ISSN: 00207608
• 2012, , Exploring MIA-QSARs for farnesyltransferase inhibitory effect of antimalarial compounds refined by docking simulations, ISSN: 21530378
• 2012, , Computer-assisted assessment of potentially useful non-peptide HIV-1 protease inhibitors, ISSN: 01697439
• 2012, , Molecular modeling of the Toxoplasma gondii adenosine kinase inhibitors, ISSN: 10542523
• 2012, , Molecular modeling studies on Nucleoside Hydrolase from the biological warfare agent Brucella suis, ISSN: 07391102
• 2012, , Toxoplasmose: Perspectivas no Estudo de Novos Alvos Terapêuticos, ISSN: 19846835
• 2012, , First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of Acetyl cholinesterase reactivators: can mouse data provide new insights into humans?, ISSN: 07391102
• 2012, , First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?, ISSN: 07391102
• 2012, , Application of 4D-QSAR Studies to a Series of Raloxifene Analogs and Design of Potential Selective Estrogen Receptor Modulators, ISSN: 14203049
• 2011, , Topology and dynamics of the interaction between 5-nitroimidazole radiosensitizers and duplex DNA studied by a combination of docking, molecular dynamic simulations and NMR spectroscopy, ISSN: 00222860
• 2011, , Molecular aspects of the reactivation process of human acetylcholinesterase inhibited by cyclosarin, ISSN: 01035053
• 2011, , Analysis of Bacillus anthracis Nucleoside Hydrolase via in silico docking with inhibitors and molecular dynamics simulation, ISSN: 09485023
• 2011, , Erratum: The Role of the Frontier Orbitals in Acid Base Chemistry of Organic Amines Probed by Ab Initio and Chemometric Techniques, ISSN: 00207608
• 2011, , Docking Studies and effects of syn-anti isomery of Oximes Derived from Pirydine Imidazol Bicycled Systems as Potential Human Acethylcolinesterase Reactivators, ISSN: 1214021X
• 2011, , Thermodynamic Framework of the Interaction between Protein and Solvent Drives Protein Folding, ISSN: 07391102
• 2011, , Thermodynamic Framework of the Interaction between Protein and Solvent Drives Protein Folding- Invited paper., ISSN: 07391102
• 2011, , Design of New Chemotherapeutics Against the Deadly Anthrax Disease. Docking and Molecular Dynamics Studies of Inhibitors Containing Pyrrolidine and Riboamidrazone Rings on Nucleoside Hydrolase from Bacillus anthracis, ISSN: 07391102
• 2011, , Orbital Signatures as a Descriptor of Regioselectivity and Chemical Reactivity: The Role of the Frontier Orbitals on 1,3-Dipolar Cycloadditions., ISSN: 10895639
• 2011, , Molecular Modeling of Mycobacterium Tuberculosis dUTpase: Docking and Catalytic Mechanism Studies, ISSN: 07391102
• 2010, , SAMTa - A new proposal for molecular dynamics analysis, ISSN: 18062563
• 2010, , QSAR and Docking Studies of Novel Antileishmanial Diaryl Sulfides and Sulfonamides, ISSN: 02235234
• 2010, , Host?guest complexation of a nitroheterocyclic compound with cyclodextrins: a spectrofluorimetric and molecular modeling study, ISSN: 09230750
• 2010, , Understanding the Molecular Behavior of Organotin Compounds to Design their Effective Use as Agrochemicals: Exploration via Quantum Chemistry and Experiments, ISSN: 07391102
• 2010, , Description of the Acid/Base Behavior of Organic Phosphines Using ab initio and Chemometric Approaches, ISSN: 15701786
• 2010, , Special issue 10th International Meeting on Cholinesterases: Selection of Papers Presented, ISSN: 00092797
• 2010, , Molecular Modeling of Mycobacterium Tuberculosis DNA gyrase and its Molecular Docking study with gatifloxacin inhibitors, ISSN: 07391102
• 2010, , SAMTa - Uma nova proposta para análise computacional de dinâmicas moleculares, ISSN: 18062563
• 2010, , Development of new acetylcholinesterase reactivators: Molecular modeling versus in vitro data, ISSN: 00092797
• 2010, , The Role of the Frontier Orbitals in Acid?Base Chemistry of Organic Amines Probed by Ab Initio and Chemometric Techniques, ISSN: 00207608
• 2010, , New Approaches to the Development of Anti-Protozoan Drug Candidates: a Review of Patents, ISSN: 01035053
• 2009, , Construction and assessment of reaction models of Class I EPSP synthase: molecular docking and density functional theoretical calculations, ISSN: 07391102
• 2009, , Influence of Zn-Cd Substitution: Spectroscopic and Theoretical Investigation of 8-hydroxyquinoline Complexes, ISSN: 13861425
• 2009, , Analysis of wild-type and Gly96Ala mutant EPSP synthase structures via in silico docking with inhibitors and molecular dynamics simulation, ISSN: 15734072
• 2009, , The molecular basis for the behavior of Niobia species in oxidation reaction probed by theoretical calculations and experimental techniques, ISSN: 00268976
• 2009, , Evaluation of COX-2 inhibitors as a target for Anti-Inflammatory Drugs: A Review of Patents, ISSN: 13543776
• 2009, , QSAR Study of Androstenedione Analogs as Aromatase Inhibitors, ISSN: 15701808
• 2009, , The search for new COX-2 inhibitors: a review of 2002 ? 2008 patents, ISSN: 13543776
• 2009, , 3D-QSAR Analysis on HOE/BAY-793 Analogues as HIV-1 Protease Inhibitors, ISSN: 02235234
• 2008, , Binding mode analysis of 2,4-diamino-5-methyl-5-deaza-6-substituted pteridines with Mycobacterium tuberculosis and human dihydrofolate reductases, ISSN: 07391102
• 2008, , Computational NMR investigation of Radiosensitizer in solution, ISSN: 02196336
• 2008, , Catalytic behavior of niobia species on oxidation reactions: insights from experimental and theoretical models, ISSN: 00222461
• 2008, , Homology modeling of wild-type, D516V and H526L Mycobacterium Tuberculosis RNA polymerase and their molecular docking study with inhibitors, ISSN: 07391102
• 2008, , Novel anti-HIV cyclotriazadisulfonamide derivatives as modeled by ligand- and receptor-based approaches, ISSN: 09680896
• 2008, , Multimode Methods Applied on MIA Descriptors in QSAR P, ISSN: 15734099
• 2008, , Molecular modelling of Mycobacterium tuberculosis acetolactate synthase catalytic subunit, ISSN: 08927022
• 2008, , In silico prediction of novel phosphodiesterase type-5 inhibitors derived from Sildenafil, Vardenafil and Tadalafil, ISSN: 09680896
• 2007, , Differential Complexation betwen Zn2+ and Cd2+ with Fulvic Acid in Water: A computational chemistry study, ISSN: 00496979
• 2007, , Docking simulations and QM/MM Studies between Isoniazid prodrug, Catalase-Peroxidase (KatG) and S315T mutant from Mycobacterium tuberculosis, ISSN: 07391102
• 2007, , Targeting inhibition of COX-2: a review of patents, 2002 - 2006, ISSN: 1872213X
• 2006, , Computer-assisted analysis of the interactions of macrocyclic inhibitors with wild type and mutant D168A hepatitis C virus NS3 serine protease, ISSN: 15701808
• 2005, , The search for new DHFR inhibitors: a review of patents, January 2001 February 2005, ISSN: 13543776
• 2005, , Comments on "Solvent effects on 13C and 15N shielding tensors of nitroimidazoles in the condensed matter", ISSN: 09538984
• 2005, , 4D-QSAR models of HOE/BAY-793 analogues as HIV-1 protease inhihitors, ISSN: 1611020X
• 2005, , Pseudo-peptides derived from isomannide as potential inhibitors of serine proteases, ISSN: 09394451
• 2004, , Solvent effects on C-13 and N-15 shielding tensors of nitroimidazoles in the condensed phase: a sequential molecular dynamics/quantum mechanics study, ISSN: 09538984
• 2004, , Interactions of 5-deazapteridine derivatives with Mycobacterium tuberculosis and with human dihydrofolate reductases, ISSN: 07391102
• 2004, , LIV-3D-QSAR model for estrogen receptor ligands, ISSN: 16102940
• 2004, , N-t-Boc-amino acid esters of isomannide - Potential inhibitors of serine proteases, ISSN: 09394451
• 2004, , A density functional study on the complexation of ethambutol with divalent cations, ISSN: 01661280
• 2004, , Theoretical study of adiabatic and vertical electron affinity of radiosensitizers in solution Part 2: Analogues of tirapazamine, ISSN: 02196336

Orientações de Pós-Graduação (16)

• Doutorado, ALEXANDRE ALVES DE CASTRO, 09/2017 - , Concluída em 05/2021
• Doutorado, LETÍCIA CRISTINA DE ASSIS, 03/2015 - , Concluída em 03/2018
• Doutorado, WILLIAM ARGOLO SALIBA, 02/2022 - 07/2023 , Orientação em Andamento
• Doutorado, FLÁVIA VILLELA SOARES, 04/2017 - , Concluída em 05/2022
• Doutorado, CAMILA ASSIS TAVARES, 02/2020 - , Concluída em 02/2023
• Doutorado, TAINÁH MARTINS RESENDE SANTOS, 02/2020 - 01/2023 , Orientação em Andamento
• Doutorado, TAMIRIS MARIA DE ASSIS, 03/2015 - , Concluída em 02/2018
• Doutorado, ITALO ANTONIO FERNANDES, 03/2015 - , Concluída em 12/2018
• Doutorado, LETÍCIA SANTOS GARCIA, 03/2014 - 03/2017 , Orientação em Andamento
• Doutorado, SILVIANA CORRÊA FERREIRA, 03/2016 - , Concluída em 02/2020
• Mestrado, HENRIQUE FERNANDES SILVA, 03/2024 - , Orientação em Andamento
• Mestrado, DANIELA RODRIGUES SILVA, 03/2015 - 03/2017 , Orientação em Andamento
• Mestrado, LETICIA VITORIA MIRANDA, 08/2023 - , Orientação em Andamento
• Mestrado, DANIEL ANGELO POLISEL, 04/2016 - , Concluída em 05/2018
• Mestrado, MARCO ANTONIO DE MECENAS FILHO, 03/2017 - , Concluída em 02/2019
• Mestrado, GUSTAVO DE ALMEIDA ANDOLPHO, 03/2020 - , Concluída em 01/2022