Facile PEG‐Assisted One‐Pot Green Synthesis of 1,2,4‐Triazolidine‐3‐Thione Derivatives and Evaluation of Their In Vitro and In Silico Biological Activities

ABSTRACT

Medicinal chemistry plays a vital role in developing therapeutic drugs with potential novel structural features and biological applications. In the present paper, we report the synthesis and characterization of 1,2,4‐triazolidine‐3‐thione derivatives (3a‐3f) using a two‐component, one‐pot method aided by polyethylene glycol (PEG). The prepared derivatives were analyzed using NMR ( ¹ H and ^{1 3} C) and MS techniques. The prepared compounds exhibited strong binding affinity toward calf thymus DNA (CT‐DNA) through groove binding interactions, as supported by spectroscopic and docking studies. In antifungal studies, all compounds demonstrated good activity against Candida albicans , with compound 3f exhibiting the highest level of inhibition, indicating its potential as a promising antifungal inhibitor. The antibacterial activity results of the compounds indicate they were selectively active against Gram‐positive bacteria, with compound 3b again showing notable activity, particularly against Bacillus subtilis . However, none of the compounds exhibited activity against Gram‐negative bacteria, possibly due to the outer membrane barrier that limits compound entry.