Background:
Staphylococcus aureus is a gram-positive spherical bacterium commonly present in
nasal fossae and in the skin of healthy people; however, in high quantities, it can lead to complications that
compromise health. The pathologies involved include simple infections, such as folliculitis, acne, and delay in
the process of wound healing, as well as serious infections in the CNS, meninges, lung, heart, and other areas.
Aim:
This research aims to propose a series of molecules derived from 2-naphthoic acid as a bioactive in the
fight against S. aureus bacteria through in silico studies using molecular modeling tools.
Methods:
A virtual screening of analogues was done in consideration of the results that showed activity according
to the prediction model performed in the KNIME Analytics Platform 3.6, violations of the Lipinski
rule, absorption rate, cytotoxicity risks, energy of binder-receptor interaction through molecular docking, and
the stability of the best profile ligands in the active site of the proteins used (PDB ID 4DXD and 4WVG).
Results:
Seven of the 48 analogues analyzed showed promising results for bactericidal action against S.
aureus.
Conclusion:
It is possible to conclude that ten of the 48 compounds derived from 2-naphthoic acid presented
activity based on the prediction model generated, of which seven presented no toxicity and up to one violation
to the Lipinski rule.