Development and Validation of a Multi-Level Computational Protocol for Drug Repurposing in the Treatment of Bacterial Infections

Abstract

Here, we report the optimization of a methodology using docking and virtual screening to identify novel clinical uses for already approved drugs. The molecular targets selected were MvfR and PqsD due to their crucial role in quorum sensing and biofilm formation and development. The FDA-approved subset of the ZINC database was screened after careful validation of the virtual screening protocol, and molecules obtained in the top 1% for each target were further analyzed. Presented here are the top five molecules selected for each target.

Keywords

• <i>Pseudomonas aeruginosa</i>
• biofilms
• quorum sensing
• PQS system
• virtual screening