Polypharmacological Profiling of 3-[5-(1H-Indol-3-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl]-propionic Acid (Les-6614): Antimicrobial, Anti-Inflammatory, and Receptor-Binding Insights

Identifying new biological activities in already-discovered hit compounds is a fundamental challenge in modern medicinal chemistry. Our investigation examined the previously studied 3-[5-(1H-indol-3-ylmethylene)-4-oxo-2-thioxothiazolidin-3-yl]-propionic acid (Les-6614) for antimicrobial, antifungal, anti-allergic, and antitumor activities. Cytotoxicity profiling, molecular docking, and SwissADME online target prediction were also carried out. The findings revealed that Les-6614 possesses modest antimicrobial and antitumor capabilities. By contrast, the test compound produced a 33–86% reduction in IgE levels in sensitized guinea pigs and suppressed IgA, IgM, IL-2, and TNF-α, suggesting anti-inflammatory and anti-allergic potential. Target projections for Les-6614, generated by the SwissADME web tool, indicate possible affinities for lysosomal protective protein, Thromboxane-A synthase, and PPARγ. Docking simulations corroborated that the studied 2-thioxo-4-thiazolidinone derivative binds favorably to both LLP and TXAS, yielding stable protein–ligand assemblies. Beyond this, Les-6614 emerges as a candidate PPARγ modulator, a role relevant to the pathogenesis of allergic conditions, malignancies, and cardiovascular disorders.