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REACT Research
Explore the methods and concepts that underpin the project!
Research
Gabriela Goes da Cunha
Jan 121 min read
Gram-negative bacteria
The main difference between Gram-negative bacteria and Gram-positive bacteria is the composition of the cell wall. In addition to the...
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Gabriela Goes da Cunha
Jan 121 min read
Superbugs
The term superbugs, or multidrug-resistant bacteria, refers to antimicrobial resistance, which is characterized by the ability of these...
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Gabriela Goes da Cunha
Jan 122 min read
Pseudomonas aeruginosa
The Gram-negative superbug Pseudomonas aeruginosa does not usually cause infections in healthy people. However, this bacterium can...
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estudantejuliasilv
Jan 121 min read
Exotoxin A
Exotoxin A is essential in the pathogenesis of P. aeruginosa , it is a NAD-dependent ADP-ribosyltransferase that inactivates eukaryotic...
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Gabriela Goes da Cunha
Jan 121 min read
Research problem and hypothesis
Research problem: Is it possible to synthesize more potent inhibitors with more favorable ADMET profiles than PJ34 to inhibit exotoxin...
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Gabriela Goes da Cunha
Jan 121 min read
Research goals
Primary goal: 1. To determine whether chemical compounds derived from PJ34 with a longer R group are more potent inhibitors than...
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estudantejuliasilv
Jan 121 min read
PJ34
Figura 1: Estrutura do PJ34 Source: PubChem identifier: 4858. Available at: < https://pubchem.ncbi.nlm.nih.gov/compound/pj34 > According...
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Gabriela Goes da Cunha
Jan 112 min read
Samples studied
In the research, 13 samples were analyzed, which correspond to compounds derived from PJ34 due to the extension of the R group of the...
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Gabriela Goes da Cunha
Jan 112 min read
Methodology
This research used the hypothetical-deductive method as an approach (LAKATOS, 2003) (GIL, 2002). Thus, the use of PJ34 as an inhibitor...
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Gabriela Goes da Cunha
Jan 116 min read
Blind Docking
About molecular blind docking and data production: Molecular docking is a computational technique used to predict the interaction...
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Gabriela Goes da Cunha
Jan 112 min read
Target docking
The target docking process is similar to that of blind docking , with the same steps for preparing exotoxin A and ligands in AutoDock 4...
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estudantejuliasilv
Jan 117 min read
ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity)
ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) analysis was used to assess the pharmacokinetic properties and...
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Gabriela Goes da Cunha
Jan 112 min read
Data analysis
Tabela 1: Dados do docking e do ADMET Source: Authors After organizing the molecular docking and ADMET data into a table, it was...
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Gabriela Goes da Cunha
Jan 117 min read
Reverse Docking
The AlphaFold Protein Structure Database contains over 200,000,000 three-dimensional protein structures. These structures are the results...
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Gabriela Goes da Cunha
Jan 113 min read
Molecular dynamics simulation
The last data collection procedure was molecular dynamic simulations, aiming to evaluate the behavior of the protein-ligand complex in an...
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Gabriela Goes da Cunha
Jan 113 min read
Intermolecular interactions
The BIOVIA Discovery Studio software allows the visualization of intermolecular interactions between the ligand and the protein. Thus,...
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estudantejuliasilv
Jan 112 min read
Conclusion
This investigation, which focuses primarily on exploring the potential of chemical compounds as inhibitors of exotoxin A from the...
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