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REACT Research
Explore the methods and concepts that underpin the project!
Research
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...
Gabriela Goes da Cunha
Jan 12, 20251 min read
Superbugs
The term superbugs, or multidrug-resistant bacteria, refers to antimicrobial resistance, which is characterized by the ability of these...
Gabriela Goes da Cunha
Jan 12, 20251 min read
Pseudomonas aeruginosa
The Gram-negative superbug Pseudomonas aeruginosa does not usually cause infections in healthy people. However, this bacterium can...
Gabriela Goes da Cunha
Jan 12, 20252 min read
Exotoxin A
Exotoxin A is essential in the pathogenesis of P. aeruginosa , it is a NAD-dependent ADP-ribosyltransferase that inactivates eukaryotic...
estudantejuliasilv
Jan 12, 20251 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...
Gabriela Goes da Cunha
Jan 12, 20251 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...
Gabriela Goes da Cunha
Jan 12, 20251 min read
PJ34
Figura 1: Estrutura do PJ34 Source: PubChem identifier: 4858. Available at: < https://pubchem.ncbi.nlm.nih.gov/compound/pj34 > According...
estudantejuliasilv
Jan 12, 20251 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...
Gabriela Goes da Cunha
Jan 11, 20252 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...
Gabriela Goes da Cunha
Jan 11, 20252 min read
Blind Docking
About molecular blind docking and data production: Molecular docking is a computational technique used to predict the interaction...
Gabriela Goes da Cunha
Jan 11, 20256 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...
Gabriela Goes da Cunha
Jan 11, 20252 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...
estudantejuliasilv
Jan 11, 20257 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...
Gabriela Goes da Cunha
Jan 11, 20252 min read
Reverse Docking
The AlphaFold Protein Structure Database contains over 200,000,000 three-dimensional protein structures. These structures are the results...
Gabriela Goes da Cunha
Jan 11, 20257 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...
Gabriela Goes da Cunha
Jan 11, 20253 min read
Intermolecular interactions
The BIOVIA Discovery Studio software allows the visualization of intermolecular interactions between the ligand and the protein. Thus,...
Gabriela Goes da Cunha
Jan 11, 20253 min read
Conclusion
This investigation, which focuses primarily on exploring the potential of chemical compounds as inhibitors of exotoxin A from the...
estudantejuliasilv
Jan 11, 20252 min read
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