In Silico Screening and Pharmacological Evaluation of Fluoroquinolones: Lead-Optimization Studies

Abstract Fluoroquinolones are broad-spectrum antibiotics regularly used to treat eyes, urinary tracts, and respiratory infections. Transcriptional regulator (TcaR) enzyme plays an important role in the formation of biofilms in Staphylococcus epidermidis. These biofilms are important for the protection of bacteria from the host immune system. By using computer-aided drug design techniques, we investigate the molecular interactions and pharmacological properties of selected fluoroquinolones on Staphylococcus epidermidis TcaR. We identified the hit molecules through molecular docking and pharmacological evaluation of the selected dataset on TcaR. The hit molecules were used as the leads for further optimization studies to design novel pharmacophore analogs against Staphylococcus epidermidis TcaR. The newly designed lead-optimized molecules have shown good binding energies and fitness scores with improved pharmacological properties.