Molecular docking targeting biofilm and quorum sensing modulation: antimicrobial potential of Salsola tragus.

Abstract

This study explores the antimicrobial properties and molecular docking analysis of compounds derived from Salsola tragus, highlighting their potential as bioactive agents. The antimicrobial activity of the ethanol extract of S. tragus was assessed against a range of bacterial and yeast strains using the microdilution method. The results revealed significant inhibitory effects, with Minimum Inhibitory Concentration (MIC) values ranging from < 6.25 to > 50 mg/mL, indicating that the extract possesses considerable antimicrobial efficacy. Additionally, the extract demonstrated substantial biofilm inhibition against biofilm-forming strains of Pseudomonas aeruginosa, reducing biofilm formation concentration-dependently. Molecular docking studies were performed to predict the interaction between the bioactive compounds of S. tragus and the LasR-OC12 HSL complex of Pseudomonas aeruginosa (PDB ID: 3IX3). Key compounds such as 1,8-Diazacyclotetradecane-2,7-dione, phytane, ethyl oleate, and linoleic acid ethyl ester displayed notable binding affinities, with 1,8-Diazacyclotetradecane-2,7-dione exhibiting the highest binding affinity (-5.7 kcal/mol) and lowest inhibition constant (0.066 mM), suggesting strong interaction with the target protein. The study also assessed the toxicity profiles of these compounds, indicating varying levels of acute toxicity and bioavailability, with most compounds showing low toxicity and favorable pharmacological profiles. Overall, this study demonstrates the potential of S. tragus extract as a source of antimicrobial agents capable of interfering with microbial growth and biofilm formation, along with promising molecular interactions, as indicated by docking studies. Further investigation is warranted to optimize these properties for potential therapeutic applications.