E. D. da Cunha

发表

Mechanistic studies of new oximes reactivators of human butyryl cholinesterase inhibited by cyclosarin and sarin

P. Taylor, T. França, Teodorico C. Ramalho, 2017, Journal of biomolecular structure & dynamics.

Asymmetric biodegradation of the nerve agents Sarin and VX by human dUTPase: chemometrics, molecular docking and hybrid QM/MM calculations

A. A. de Castro, D. R. Silva, F. V. Soares, 2019, Journal of biomolecular structure & dynamics.

Asymmetric biocatalysis of the nerve agent VX by human serum paraoxonase 1: molecular docking and reaction mechanism calculations

Jaqueline Sartorelli, A. A. de Castro, Teodorico C. Ramalho, 2016, Medicinal Chemistry Research.

Theoretical Studies Aimed at Finding FLT3 Inhibitors and a Promising Compound and Molecular Pattern with Dual Aurora B/FLT3 Activity

K. Kuča, T. Ramalho, Í. A. Fernandes, 2020, Molecules.

Slight difference in the isomeric oximes K206 and K203 makes huge difference for the reactivation of organophosphorus-inhibited AChE: Theoretical and experimental aspects.

K. Kuča, T. França, A. A. de Castro, 2019, Chemico-biological interactions.

A newly developed oxime K203 is the most effective reactivator of tabun-inhibited acetylcholinesterase

M. Valis, K. Kuča, T. França, 2018, BMC Pharmacology and Toxicology.

Molecular Modeling of Mycobacterium Tuberculosis DNA Gyrase and its Molecular Docking Study with Gatifloxacin Inhibitors

T. Ramalho, E. F. D. da Cunha, Elaine E F da Cunha, 2010, Journal of biomolecular structure & dynamics.

Molecular Modeling of Mycobacterium Tuberculosis dUTpase: Docking and Catalytic Mechanism Studies

Teodorico C. Ramalho, E. F. D. da Cunha, D. Josa, 2011, Journal of biomolecular structure & dynamics.

Recent Developments in Metal-Based Drugs and Chelating Agents for Neurodegenerative Diseases Treatments

K. Kuča, A. A. de Castro, Teodorico C. Ramalho, 2019, International journal of molecular sciences.

Hydrophobic noncovalent interactions of inosine-phenylalanine: a theoretical model for investigating the molecular recognition of nucleobases.

Teodorico C. Ramalho, M. P. Freitas, L. A. Santos, 2014, The journal of physical chemistry. A.

Evaluation of autophagy inhibition to combat cancer: (vanadium complex)–protein interactions, parameterization, and validation of a new force field

Camila A. Tavares, Teodorico C. Ramalho, A. F. Pereira, 2023, Journal of Molecular Modeling.

Molecular Dynamics-Assisted Interaction of Vanadium Complex-AMPK: From Force Field Development to Biological Application for Alzheimer's Treatment.

Camila A. Tavares, Teodorico C. Ramalho, Taináh M R Santos, 2023, The journal of physical chemistry. B.

Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication

O. Krejcar, K. Kuča, A. A. de Castro, 2018, International journal of molecular sciences.

N-t-Boc-amino acid esters of isomannide Potential inhibitors of serine proteases

M. G. Albuquerque, E. F. D. da Cunha, J. Williamson, 2004, Amino Acids.

Synergism of Plant Compound With Traditional Antimicrobials Against Streptococcus spp. Isolated From Bovine Mastitis

Natasha L. Maia, M. de Barros, L. D. de Oliveira, 2018, Front. Microbiol..

Molecular modeling studies on nucleoside hydrolase from the biological warfare agent Brucella suis

T. França, T. M. Assis, Teodorico C. Ramalho, 2012, Journal of biomolecular structure & dynamics.

Insights into the pharmaceuticals and mechanisms of neurological orphan diseases: Current Status and future expectations

K. Kuča, A. A. de Castro, D. R. Silva, 2018, Progress in Neurobiology.

The search for new COX-2 inhibitors: a review of 2002 – 2008 patents

Teodorico C. Ramalho, E. F. D. da Cunha, M. P. Freitas, 2009, Expert opinion on therapeutic patents.

Detection of Chemical Weapon Agents Using Spectroscopic Probes: A Computational Study

Teodorico C. Ramalho, E. F. D. da Cunha, D. T. Mancini, 2020 .

Does induced current density explain the C-H and C-F Perlin effects?

E. F. D. da Cunha, M. P. Freitas, Francisco A. Martins, 2019, Physical chemistry chemical physics : PCCP.

QSAR Study of N-Myristoyltransferase Inhibitors of Antimalarial Agents

K. Kuča, T. Ramalho, K. Musílek, 2018, Molecules.

Trends in the Recent Patent Literature on Cholinesterase Reactivators (2016–2019)

K. Kuča, A. A. de Castro, F. V. Soares, 2020, Biomolecules.

Future Therapeutic Perspectives into the Alzheimer’s Disease Targeting the Oxidative Stress Hypothesis

A. A. de Castro, F. V. Soares, Teodorico C. Ramalho, 2019, Molecules.

Synthesis and antiproliferative activity of 8-hydroxyquinoline derivatives containing a 1,2,3-triazole moiety.

A. Ruiz, Teodorico C. Ramalho, E. F. D. da Cunha, 2014, European journal of medicinal chemistry.

Exploring electronic, structural and dynamics parameters of phenylbenzothiazole complexes with Mn2+, Cu2+ and Zn2+ for designing new magnetic resonance imaging (MRI) probes: congruence between computation and spectroscopic data

M. Dos Santos, Teodorico C. Ramalho, E. F. D. da Cunha, 2022, Journal of biomolecular structure & dynamics.

Non-conventional compounds with potential therapeutic effects against Alzheimer’s disease

K. Kuča, A. A. de Castro, F. V. Soares, 2019, Expert review of neurotherapeutics.

Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe

Teodorico C. Ramalho, E. F. D. da Cunha, Gustavo A. Andolpho, 2022, Journal of Molecular Modeling.

Disarming Pseudomonas aeruginosa Virulence by the Inhibitory Action of 1,10-Phenanthroline-5,6-Dione-Based Compounds: Elastase B (LasB) as a Chemotherapeutic Target

M. Devereux, A. A. de Castro, T. Ramalho, 2019, Front. Microbiol..

The molecular basis for the behaviour of niobia species in oxidation reaction probed by theoretical calculations and experimental techniques

T. Ramalho, E. F. D. da Cunha, K. T. Carvalho, 2009 .

Theoretical insights into the effect of halogenated substituent on the electronic structure and spectroscopic properties of the favipiravir tautomeric forms and its implications for the treatment of COVID-19

O. Krejcar, K. Kuča, A. A. de Castro, 2020, RSC advances.

Computer-Assisted Improvement of Sulfonylureas with Antifungal Properties and Limited Herbicidal Activity: Potential Application in Forage Conservation.

Joyce K. Daré, M. P. Freitas, Adriana C. de Faria, 2022, Journal of agricultural and food chemistry.

Synthesis, antiproliferative activities, and computational evaluation of novel isocoumarin and 3,4-dihydroisocoumarin derivatives.

A. Ruiz, Teodorico C. Ramalho, E. F. D. da Cunha, 2016, European journal of medicinal chemistry.

Thermodynamic framework of hydrophobic/electrostatic interactions

Teodorico C. Ramalho, L. A. Santos, E. D. da Cunha, 2013, Journal of biomolecular structure & dynamics.

Toward the Classical Description of Halogen Bonds: A Quantum Based Generalized Empirical Potential for Fluorine, Chlorine, and Bromine.

Teodorico C. Ramalho, E. F. D. da Cunha, L. A. Santos, 2017, The journal of physical chemistry. A.

Thermodynamic framework of the interaction between protein and solvent drives protein folding.

Teodorico C. Ramalho, E. D. da Cunha, 2011, Journal of biomolecular structure & dynamics.

QSAR and docking studies of HCV NS3 serine protease inhibitors.

Teodorico C. Ramalho, E. F. D. da Cunha, K. Matos, 2013, Medicinal chemistry (Shariqah (United Arab Emirates)).

Exploring EPR Parameters of 187Re Complexes for Designing New MRI Probes: From the Gas Phase to Solution and a Model Protein Environment

Teodorico C. Ramalho, Gustavo A. Andolpho, E. D. da Cunha, 2022, Journal of Chemistry.

Investigating an efficient and accurate protocol for sampling structures from molecular dynamics simulations: a close look by different wavelet families

Arismar M. G. Júnior, Mateus Gonçalves, Arismar Junior, 2021, Theoretical Chemistry Accounts.

Study of two combined series of triketones with HPPD inhibitory activity by molecular modelling

E. D. da Cunha, L. R. Capucho, M. P. Freitas, 2023, SAR and QSAR in environmental research.

In silico modeling of the AHAS inhibition of an augmented series of pyrimidine herbicides and design of novel derivatives.

Joyce K. Daré, E. F. D. da Cunha, M. P. Freitas, 2022, Journal of molecular graphics & modelling.

In silico-guided proposition of potential nematocidal and antibacterial N-(1,3,4-thiadiazol-2-yl)benzamides

Joyce K. Daré, E. F. D. da Cunha, M. P. Freitas, 2022, Journal of Natural Pesticide Research.

Computer-assisted design of novel 1,4-dihydropyridine calcium channel blockers

E. F. D. da Cunha, M. C. Guimarães, M. P. Freitas, 2014 .

In silico prediction of novel phosphodiesterase type-5 inhibitors derived from Sildenafil, Vardenafil and Tadalafil.

Teodorico C. Ramalho, E. F. D. da Cunha, M. P. Freitas, 2008, Bioorganic & medicinal chemistry.

Novel anti-HIV cyclotriazadisulfonamide derivatives as modeled by ligand- and receptor-based approaches.

Matheus P Freitas, Teodorico C. Ramalho, M. P. Freitas, 2008, Bioorganic & medicinal chemistry.

Molecular modeling toward selective inhibitors of dihydrofolate reductase from the biological warfare agent Bacillus anthracis.

Teodorico C. Ramalho, A. P. Guimarães, A. S. Gonçalves, 2015, European journal of medicinal chemistry.

Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)

Rodrigo A. Cormanich, E. Longo, J. Andrés, 2015 .

Pseudo-peptides derived from isomannide as potential inhibitors of serine proteases

M. G. Albuquerque, E. F. D. da Cunha, J. Williamson, 2005, Amino Acids.

The Role of Intramolecular Interactions on the Bioactive Conformation of Epinephrine

D. R. Silva, E. F. D. da Cunha, Josué M. Silla, 2019, Molecular informatics.

Insights into the Drug Repositioning Applied to the Alzheimer's Disease Treatment and Future Perspectives.

Kamil Kuca, K. Kuča, A. A. de Castro, 2018, Current Alzheimer research.

Understanding the Interaction Modes and Reactivity of Trimedoxime toward MmAChE Inhibited by Nerve Agents: Theoretical and Experimental Aspects

K. Kuča, A. A. de Castro, Teodorico C. Ramalho, 2020, International journal of molecular sciences.

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

T. Ramalho, A. P. Guimarães, Elaine F F da Cunha, 2011, Journal of biomolecular structure & dynamics.

Binding Mode Analysis of 2,4-diamino-5-methyl-5-deaza-6-substituted Pteridines with Mycobacterium tuberculosis and Human Dihydrofolate Reductases

R. Reynolds, Teodorico C. Ramalho, E. D. da Cunha, 2008, Journal of biomolecular structure & dynamics.

Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probes

Lizandro S. Santos, F. Peixoto, D. M. Prata, 2016, Theoretical Chemistry Accounts.

Molecular modeling of the Toxoplasma gondii adenosine kinase inhibitors

Teodorico C. Ramalho, E. F. D. da Cunha, D. T. Mancini, 2012, Medicinal Chemistry Research.

QSAR-Guided Proposition of N-(4-methanesulfonyl)Benzoyl-N’-(Pyrimidin-2-yl)Thioureas as Effective and Safer Herbicides

M. P. Freitas, I.V. Pereira, Adriana C. de Faria, 2022, Bulletin of Environmental Contamination and Toxicology.

Molecular Docking, Metal Substitution and Hydrolysis Reaction of Chiral Substrates of Phosphotriesterase.

A. A. de Castro, T. Ramalho, E. F. D. da Cunha, 2016, Combinatorial chemistry & high throughput screening.

First principles calculations of thermodynamics and kinetic parameters and molecular dynamics simulations of acetylcholinesterase reactivators: can mouse data provide new insights into humans?

K. Kuča, Arlan da Silva Gonçalves, T. França, 2012, Journal of biomolecular structure & dynamics.

Computational evidence for the reactivation process of human acetylcholinesterase inhibited by carbamates.

R. Abagyan, T. Ramalho, E. F. D. da Cunha, 2013, Combinatorial chemistry & high throughput screening.

Oxime K074 – in vitro and in silico reactivation of acetylcholinesterase inhibited by nerve agents and pesticides

O. Krejcar, K. Kuča, D. Jun, 2018, Toxin Reviews.

Construction and assessment of reaction models of Class I EPSP synthase. Part II: investigation of the EPSP ketal

Teodorico C. Ramalho, E. F. D. da Cunha, M. P. Freitas, 2013, Journal of biomolecular structure & dynamics.

QSAR analysis of nicotinamidic compounds and design of potential Bruton’s tyrosine kinase (Btk) inhibitors

D. R. Silva, Teodorico C. Ramalho, E. F. D. da Cunha, 2016, Journal of biomolecular structure & dynamics.

The search for new DHFR inhibitors: a review of patents, January 2001 – February 2005

Teodorico C. Ramalho, E. F. D. da Cunha, E. Maia, 2005 .

QSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides.

M. Goodarzi, Teodorico C. Ramalho, E. F. D. da Cunha, 2010, European journal of medicinal chemistry.

Construction and Assessment of Reaction Models of Class I EPSP Synthase: Molecular Docking and Density Functional Theoretical Calculations

Teodorico C. Ramalho, E. F. D. da Cunha, Marcus V J Rocha, 2009, Journal of biomolecular structure & dynamics.

Molecular modelling of Mycobacterium tuberculosis acetolactate synthase catalytic subunit and its molecular docking study with inhibitors

Daniela Josa, Teodorico C. Ramalho, E. F. D. da Cunha, 2008 .

Effect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspective

K. Kuča, A. A. de Castro, L. Assis, 2021, Scientific Reports.

Combined experimental and theoretical study on the removal of pollutant compounds by peroxidases: affinity and reactivity toward a bioremediation catalyst

Teodorico C. Ramalho, E. F. D. da Cunha, M. C. Silva, 2016, Journal of biomolecular structure & dynamics.

3D-QSAR CoMFA/CoMSIA models based on theoretical active conformers of HOE/BAY-793 analogs derived from HIV-1 protease inhibitor complexes.

M. G. Albuquerque, W. Sippl, E. F. D. da Cunha, 2009, European journal of medicinal chemistry.

Theoretical structural and electronic analyses with emphasis on the reactivity of iron oxide prototypes in methane C–H bond activation

A. A. de Castro, T. Ramalho, E. F. D. da Cunha, 2017, Reaction Kinetics, Mechanisms and Catalysis.

Improved Protocol for the Selection of Structures from Molecular Dynamics of Organic Systems in Solution: The Value of Investigating Different Wavelet Families.

T. França, Teodorico C. Ramalho, E. F. D. da Cunha, 2022, Journal of chemical theory and computation.

Toward the Classical Description of Halogen Bonds: A Quantum Based Generalized Empirical Potential for Fluorine, Chlorine, and Bromine.

Teodorico C. Ramalho, L. A. Santos, E. D. da Cunha, 2017, The journal of physical chemistry. A.

Can Inhibitors of Snake Venom Phospholipases A2 Lead to New Insights into Anti-Inflammatory Therapy in Humans? A Theoretical Study

K. Kuča, T. Ramalho, E. F. D. da Cunha, 2017, Toxins.

Vanadium complex as a potential modulator of the autophagic mechanism through proteins PI3K and ULK1: development, validation and biological implications of a specific force field for [VO(bpy)2Cl].

Teodorico C. Ramalho, Taináh M R Santos, E. D. da Cunha, 2023, Journal of biomolecular structure & dynamics.

MIA-QSAR study of the structural merging of (thio)benzamide herbicides with photosynthetic system II inhibitory activities

Joyce K. Daré, M. P. Freitas, I.V. Pereira, 2022, Journal of biomolecular structure & dynamics.

Development of technologies applied to the biodegradation of warfare nerve agents: Theoretical evidence for asymmetric homogeneous catalysis.

F. V. Soares, Teodorico C. Ramalho, D. T. Mancini, 2019, Chemico-biological interactions.