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Abstract
Nitrogen-containing tetrahydro-2H-1,3,5-thiadiazine-2-thione (THTT) derivatives represent a promising class of heterocycles with diverse pharmacological potential. In this work, a series of novel THTT derivatives were rationally designed using structure–activity relationship (SAR) insights to enhance anticancer efficacy. In silico ADME/T profiling predicted favourable pharmacokinetic properties, drug-likeness, and acceptable safety margins, while molecular docking revealed strong binding affinities with selected cancer-related targets. The most promising candidates were synthesized via an optimized multistep route and structurally confirmed by spectroscopic methods. In vitro anticancer assays against human cancer cell lines demonstrated potent cytotoxic activity, with IC₅₀ values in the low micromolar range. Preliminary mechanistic studies indicated apoptosis induction and possible cell cycle arrest, consistent with docking predictions. This integrated computational–experimental approach underscores nitrogen-containing THTT derivatives as potential lead scaffolds for anticancer drug development and warrants further optimization for preclinical studies.