Alexandre A. De Castro

Laras, SP, Brazil

Last Updated: 09/26/2026

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Found 31 publications

In silico strategies for discovering and analyzing new molecules based on isocycloseram: Virtual screening, docking, molecular dynamics, MM/PBSA, and GABA receptor interactions.

In silico strategies for discovering and analyzing new molecules based on isocycloseram: Virtual screening, docking, molecular dynamics, MM/PBSA, and GABA receptor interactions.

Journal: Computational biology and chemistry

Published: August 18, 2025

Molecular Modeling Insights on the Pharmaceuticals and Hypotheses of Alzheimer's Disease.

Molecular Modeling Insights on the Pharmaceuticals and Hypotheses of Alzheimer's Disease.

Journal: Current medicinal chemistry

Published: April 21, 2024

Combining computational tools and experimental studies towards endocrine disruptors mitigation: A review of biocatalytic and adsorptive processes.

Combining computational tools and experimental studies towards endocrine disruptors mitigation: A review of biocatalytic and adsorptive processes.

Journal: Chemosphere

Published: August 03, 2023

Silver(I) and Copper(II) 1,10-Phenanthroline-5,6-dione Complexes as Promising Antivirulence Strategy against Leishmania: Focus on Gp63 (Leishmanolysin).

Silver(I) and Copper(II) 1,10-Phenanthroline-5,6-dione Complexes as Promising Antivirulence Strategy against Leishmania: Focus on Gp63 (Leishmanolysin).

Journal: Tropical medicine and infectious disease

Published: June 09, 2023

Prospects of ZnS and ZnO as smart semiconductor materials in light-activated antimicrobial coatings for mitigation of severe acute respiratory syndrome coronavirus-2 infection.

Prospects of ZnS and ZnO as smart semiconductor materials in light-activated antimicrobial coatings for mitigation of severe acute respiratory syndrome coronavirus-2 infection.

Journal: Materials today. Communications

Published: August 01, 2022

Assessing the Therapeutic and Toxicological Profile of Novel Acetylcholinesterase Reactivators: Value of In Silico And In Vitro Data.

Assessing the Therapeutic and Toxicological Profile of Novel Acetylcholinesterase Reactivators: Value of In Silico And In Vitro Data.

Journal: Current medicinal chemistry

Published: March 28, 2022

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.

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.

Journal: RSC advances

Published: August 20, 2021

Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst.

Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst.

Journal: Journal of molecular modeling

Published: May 10, 2021

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

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

Journal: Scientific reports

Published: April 08, 2021

Cathepsin K inhibitors based on 2-amino-1,3,4-oxadiazole derivatives.

Cathepsin K inhibitors based on 2-amino-1,3,4-oxadiazole derivatives.

Journal: Bioorganic chemistry

Published: October 25, 2020

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

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

Journal: International journal of molecular sciences

Published: August 15, 2020

Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection.

Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infection.

Journal: Scientific reports

Published: May 26, 2020

Showing 1-12 of 31

Last Updated: 09/26/2026