Publications by authors named "Alexandre A de Castro"

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In silico strategies for discovering and analyzing new molecules based on isocycloseram: Virtual screening, docking, molecular dynamics, MM/PBSA, and GABA receptor interactions.
Taináh M R Santos, Artur G Nogueira, Antônio P L Mesquita, Alexandre A De Castro, Teodorico C Ramalho

Comput Biol Chem· February 2026

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Nanoparticles and bioactive materials against COVID-19 and its variants: Hints from a computational-materials design perspective.
Alexandre A de Castro, Letícia C Assis, Renan J C Appel, Elaine F F da Cunha, Eugenie Nepovimova

Comput Biol Med· October 2025

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Molecular Modeling Insights on the Pharmaceuticals and Hypotheses of Alzheimer's Disease.
Alexandre A de Castro, Henrique F Silva, Maria V F P Garcia, Paula Homem-de-Mello, Teodorico C Ramalho

Curr Med Chem· September 2025

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Immobilization of Porcine Trypsin in Superparamagnetic Nanoparticles: Enzyme Activity and Stability.
Isabella F S Aversa, Marcello H S Cavalcanti, Thalles M Pereira, Alexandre A de Castro, Olga L Tavano

ACS Omega· June 2025

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Combining computational tools and experimental studies towards endocrine disruptors mitigation: A review of biocatalytic and adsorptive processes.
Maria Cristina Silva, Alexandre A de Castro, Karla Lara Lopes, Igor F Lara Ferreira, Raphael Resende Bretz

Chemosphere· December 2023

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Assessing the Therapeutic and Toxicological Profile of Novel Acetylcholinesterase Reactivators: Value of And Data.
Teodorico C Ramalho, Alexandre A de Castro, Daniel H S Leal, Jessika P Teixeira, Elaine F F da Cunha

Curr Med Chem· June 2023

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Silver(I) and Copper(II) 1,10-Phenanthroline-5,6-dione Complexes as Promising Antivirulence Strategy against : Focus on Gp63 (Leishmanolysin).
Simone S C Oliveira, Claudyane A Correia, Vanessa S Santos, Elaine F F da Cunha, Alexandre A de Castro

Trop Med Infect Dis· June 2023

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Effect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspective.
João Paulo Almirão de Jesus, Letícia Cristina Assis, Alexandre Alves de Castro, Elaine Fontes Ferreira da Cunha, Eugenie Nepovimova, Teodorico de Castro Ramalho

Sci Rep· October 2021

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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.
Letícia Cristina Assis, Alexandre Alves de Castro, João Paulo Almirão de Jesus, Elaine Fontes Ferreira da Cunha, Eugenie Nepovimova, Teodorico Castro Ramalho

RSC Adv· October 2021

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Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst.
Lívia C T Lacerda, Maíra S Pires, Igor S S Oliveira, Telles C Silva, Alexandre Alves de Castro

J Mol Model· August 2021

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Cathepsin K inhibitors based on 2-amino-1,3,4-oxadiazole derivatives.
Talita B Gontijo, Patrícia S Lima, Marcelo Y Icimoto, Raquel Leão Neves, Érika C de Alvarenga, Alexandre A de Castro

Bioorg Chem· April 2021

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Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection.
Letícia C Assis, Alexandre A de Castro, João P A de Jesus, Eugenie Nepovimova, Kamil Kuca

Sci Rep· March 2021

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Experimental and theoretical affinity and catalysis studies between halogenated phenols and peroxidases: Understanding the bioremediation potential.
Raphael Resende Bretz, Alexandre A de Castro, Igor F Lara Ferreira, Teodorico C Ramalho, Maria Cristina Silva

Ecotoxicol Environ Saf· October 2020

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Understanding the Interaction Modes and Reactivity of Trimedoxime toward AChE Inhibited by Nerve Agents: Theoretical and Experimental Aspects.
Alexandre A de Castro, Daniel A Polisel, Bruna T L Pereira, Elaine F F da Cunha, Kamil Kuca

Int J Mol Sci· September 2020

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Trends in the Recent Patent Literature on Cholinesterase Reactivators (2016-2019).
Alexandre A de Castro, Letícia C Assis, Flávia V Soares, Kamil Kuca, Daniel A Polisel

Biomolecules· March 2020

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Future Therapeutic Perspectives into the Alzheimer's Disease Targeting the Oxidative Stress Hypothesis.
Jéssika P Teixeira, Alexandre A de Castro, Flávia V Soares, Elaine F F da Cunha, Teodorico C Ramalho

Molecules· December 2019

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Anti-Virulence Strategy against the Multidrug-Resistant Bacterial Pathogen Pseudomonas aeruginosa: Pseudolysin (Elastase B) as a Potential Druggable Target.
Anna Clara M Galdino, Matheus P de Oliveira, Teodorico C Ramalho, Alexandre A de Castro, Marta H Branquinha

Curr Protein Pept Sci· November 2019

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Insights into the Drug Repositioning Applied to the Alzheimer's Disease Treatment and Future Perspectives.
Alexandre A de Castro, Elaine F F da Cunha, Ander F Pereira, Flavia V Soares, Daniel H S Leal

Curr Alzheimer Res· October 2019

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Development of technologies applied to the biodegradation of warfare nerve agents: Theoretical evidence for asymmetric homogeneous catalysis.
Ander Francisco Pereira, Alexandre A de Castro, Flavia Villela Soares, Daniel Henriques Soares Leal, Elaine F F da Cunha

Chem Biol Interact· August 2019

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Slight difference in the isomeric oximes K206 and K203 makes huge difference for the reactivation of organophosphorus-inhibited AChE: Theoretical and experimental aspects.
Daniel A Polisel, Alexandre A de Castro, Daiana T Mancini, Elaine F F da Cunha, Tanos C C França

Chem Biol Interact· August 2019

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Disarming Virulence by the Inhibitory Action of 1,10-Phenanthroline-5,6-Dione-Based Compounds: Elastase B (LasB) as a Chemotherapeutic Target.
Anna Clara M Galdino, Lívia Viganor, Alexandre A de Castro, Elaine F F da Cunha, Thaís P Mello

Front Microbiol· August 2019

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Asymmetric biodegradation of the nerve agents Sarin and VX by human dUTPase: chemometrics, molecular docking and hybrid QM/MM calculations.
Alexandre A de Castro, Flávia Villela Soares, Ander Francisco Pereira, Telles Cardoso Silva, Daniela Rodrigues Silva

J Biomol Struct Dyn· May 2019

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Non-conventional compounds with potential therapeutic effects against Alzheimer's disease.
Alexandre A de Castro, Flávia V Soares, Ander F Pereira, Daniel A Polisel, Melissa S Caetano

Expert Rev Neurother· May 2019

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Recent Developments in Metal-Based Drugs and Chelating Agents for Neurodegenerative Diseases Treatments.
Thais A Sales, Ingrid G Prandi, Alexandre A de Castro, Daniel H S Leal, Elaine F F da Cunha

Int J Mol Sci· April 2019

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Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg system: molecular dynamics and quantum calculations.
Letícia C Assis, Alexandre A de Castro, Ingrid G Prandi, Daiana T Mancini, Juliana O S de Giacoppo, Teodorico Castro Ramalho

J Mol Model· October 2018

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