The main difference between Gram-negative bacteria and Gram-positive bacteria is the composition of the cell wall. In addition to the...

The term superbugs, or multidrug-resistant bacteria, refers to antimicrobial resistance, which is characterized by the ability of these...

The Gram-negative superbug Pseudomonas aeruginosa does not usually cause infections in healthy people. However, this bacterium can...

Exotoxin A is essential in the pathogenesis of P. aeruginosa , it is a NAD-dependent ADP-ribosyltransferase that inactivates eukaryotic...

Research problem: Is it possible to synthesize more potent inhibitors with more favorable ADMET profiles than PJ34 to inhibit exotoxin...

Primary goal: 1. To determine whether chemical compounds derived from PJ34 with a longer R group are more potent inhibitors than...

Figura 1: Estrutura do PJ34 Source: PubChem identifier: 4858. Available at: < https://pubchem.ncbi.nlm.nih.gov/compound/pj34 > According...

In the research, 13 samples were analyzed, which correspond to compounds derived from PJ34 due to the extension of the R group of the...

This research used the hypothetical-deductive method as an approach (LAKATOS, 2003) (GIL, 2002). Thus, the use of PJ34 as an inhibitor...

About molecular blind docking and data production: Molecular docking is a computational technique used to predict the interaction...

The target docking process is similar to that of blind docking , with the same steps for preparing exotoxin A and ligands in AutoDock 4...

ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) analysis was used to assess the pharmacokinetic properties and...

Tabela 1: Dados do docking e do ADMET Source: Authors After organizing the molecular docking and ADMET data into a table, it was...

The AlphaFold Protein Structure Database contains over 200,000,000 three-dimensional protein structures. These structures are the results...

The last data collection procedure was molecular dynamic simulations, aiming to evaluate the behavior of the protein-ligand complex in an...

The BIOVIA Discovery Studio software allows the visualization of intermolecular interactions between the ligand and the protein. Thus,...

This investigation, which focuses primarily on exploring the potential of chemical compounds as inhibitors of exotoxin A from the...