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In Silico Studies for Bacterystic Evaluation against Staphylococcus aureus of 2-Naphthoic Acid Analogues
Alex France Messias Monteiro1, Marcus Tullius Scotti1, Alejandro Speck-Planche2
1Federal University of Paraíba, Health Science Center, 50670-910, Joao Pessoa, PB, Brazil.
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.
Insights
Researchers identified novel 2-naphthoic acid derivatives effective against Staphylococcus aureus. Seven compounds showed bactericidal action with no toxicity and favorable drug-likeness, offering potential new treatments for S. aureus infections.
Area of Science:
- Medicinal Chemistry
- Computational Biology
- Microbiology
Background:
- Staphylococcus aureus is a common bacterium causing various infections, from skin conditions to severe systemic diseases.
- High bacterial loads can lead to serious health complications, necessitating new therapeutic strategies.
Purpose of the Study:
- To virtually screen 2-naphthoic acid derivatives for potential anti-Staphylococcus aureus activity.
- To identify novel bioactive molecules using in silico methods for combating S. aureus.
Main Methods:
- Virtual screening of 48 analogues using KNIME Analytics Platform.
- Molecular docking to assess binder-receptor interactions and ligand stability (PDB IDs 4DXD, 4WVG).
- Evaluation of Lipinski rule violations, absorption rates, and cytotoxicity risks.
Main Results:
- Ten out of 48 analogues demonstrated predicted activity against S. aureus.
- Seven compounds showed promising bactericidal action.
- Seven active compounds exhibited no predicted toxicity and up to one Lipinski rule violation.
Conclusions:
- 2-naphthoic acid derivatives show potential as anti-S. aureus agents.
- The identified compounds possess favorable predicted pharmacokinetic and safety profiles.
- In silico studies can effectively guide the discovery of new antimicrobial drug candidates.
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