MOLECULAR DOCKING AS A TOOL FOR OPTIMIZING TESTS TO SEARCH FOR TARGETS FOR THE TREATMENT OF FUNGAL INFECTIONS

• DOI: 10.22533/at.ed.159352320015

• Palavras-chave: --

• Keywords: Molecular Docking, Natural compounds, Fungal infections.

• Abstract:

  Background: The optimization of in vitro tests using the in silico methodology is promising because it favors the accuracy and value of experimental tests.

  Methods: In this work we employed MOLDOCK program in all molecular docking simulations. Accuracy of enzyme-ligand docking was validated on a set of CYP51-ligand (punicalagin) complexes for which crystallographic structure were available, generating root-mean square deviation below 2.0 Å.

  Results: Application of the default MOLDOCK protocol generated the structure with an RMSD of 1.3 Å. Clearly, the default protocol worked for this complex. Here we described an efficient molecular docking protocol, which was able to recover crystallographic position of a punicalagin present in the active site of the CYP51.

  Conclusions: The in silico tests suggest that punicalagin is a promising plant-derived compound that can be used for in vitro analyzes aimed at the development of new antifungals.