This research used the hypothetical-deductive method as an approach (LAKATOS, 2003) (GIL, 2002). Thus, the use of PJ34 as an inhibitor of exotoxin A was observed in the first analysis. Subsequently, the hypothesis that extending the R group of such compound to synthesize more potent inhibitors and suitable for use as drugs was formulated. Then, three basic deductions were formulated:
1. The binding affinity between the inhibitor and the protein is higher with PJ34 derivatives as ligands than with PJ34 itself as ligand;
2. The inhibition constant of PJ34 derivatives is lower than that of the parent compound, since extending the R group of PJ34 results in more potent inhibitors;
3. PJ34 derivatives have a better ADMET profile than PJ34.
Furthermore, the present study was based on the extensive direct observation technique . Thus, to measure the yield of PJ34 and derivatives of this compound, molecular docking and ADMET tests were used to evaluate the intermolecular interactions between the ligands and exotoxin A, in addition to the biological characteristics of such substances. For molecular docking , Protein-Ligand Docking was used between exotoxin A (i.e., the protein) and the compounds, which are the ligands. In this way, it was possible to evaluate the deductions formulated to verify the validity of the hypothesis of this research.
The research methodology encompassed six main components: compound screening, molecular docking , ADMET analysis, data analysis, reverse docking , and best compound analysis.
GIL, Antonio Carlos. How to develop research projects. São Paulo: Atlas, 2002. Available at: < https://docente.ifrn.edu.br/mauriciofacanha/ensino-superior/redacao- cientifica/livros/gil-a.-c.-como-elaborar-projetos-de-pesquisa.-sao-paulo-atlas-2002./view >. Accessed on: August 4, 2024.
LAKATOS, Eva Maria; MARCONI, Marina de Andrade. Fundamentals of scientific methodology. 5th ed. Available at: https://docente.ifrn.edu.br/olivianeta/disciplinas/copy_of_historia-i/historia-ii/china-e-india/view . Accessed on: August 4, 2024.
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