Antifungal activity and toxicity of chalcones against Candida auris: a computational approach

Abstract

Objective: to evaluate the interaction and potential toxicological and antifungal activity of three chalcone derivatives, chalA, chalB, and chalC, against Candida auris. Method: protein-ligand simulations were conducted using the AutoDock Vina software, and toxicity predictions were made using the ProTox 3.0 webserver. Results: the compounds showed an affinity for the protein's inhibition site and potential inhibitory effects (ΔEchalA = -7.3 kcal/mol, ΔEchalB = -7.8 kcal/mol, and ΔEchalC = -7.5 kcal/mol) compared to the reference drug (ΔEFlc = -6.0 kcal/mol). Analysis of protein-ligand interactions revealed that chalA and chalB mainly had hydrophobic interactions, while chalC could form hydrogen bonds. Toxicity prediction indicated that chalB has relatively safe toxicological use, while chalA showed hepatotoxic effects and chalC exhibited moderate arrhythmia and infarction effects. Conclusion: the analyzed data suggest that all derivatives have antifungal potential, with a particular emphasis on chalB, demonstrating the best inhibitory and toxicological profile. This research provides initial data for future in vitro and in vivo studies that could support the in silico activity of these chalcone derivatives.