Harnessing thiazole chemistry for antifungal strategies through an experimental and computational chemistry approach: anti-biofilm, molecular docking, dynamics, and DFT analysis.

ABSTRACT: This study reports the design, synthesis, and evaluation of four novel (E)-2-(2-(1-(5-chlorothiophen-2-yl)ethylidene)hydrazineyl)-4-(aryl)thiazole derivatives (4a-4d) as potential anti-biofilm agents against Candida albicans. The compounds were structurally characterized by FT-IR, ¹H NMR, ¹³C NMR, and HRMS spectral techniques. Biofilm inhibition assays revealed that derivatives 4a-4c suppressed over 50% of biofilm formation at a concentration of 12.5 μg mL^-1, although exopolysaccharide production remained largely unaffected. Molecular docking indicated strong binding affinities toward lanosterol 14α-demethylase, with 4a achieving the highest docking score (-8.715 kcal mol^-1) through hydrogen bonding and π-π stacking interactions. St

SUBMITTER: Shinde RA 

PROVIDER: S-EPMC12199137 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature