The purpose of this study is to detail the innovative approaches to the design, fabrication, and analysis of specific biological functions of the sulfur-containing heterocyclic compounds for use in the pharmaceutical industry. Sulfur compounds can be useful in the design of drugs due to their stability and ability to increase the drugs biological activities and lipophilicity. This study describes the use of in-silico, green chemistry and biological assays for the first time to isolate and evaluate the biological activities of thiobenzimidizole heterocycles. Using molecular docking and ADMET, some of the thiadiazole derivatives were found to be better in terms of drug likeliness and binding than the comparator drugs. Using FTIR, NMR and mass spectroscopy, it was confirmed that the compounds were pure and that the desired functional groups were found. The biological activities of the compounds showed that their antimicrobial, antifungal and antioxidant activities were significant and that compound SH-03 was the most potent of the compounds (MIC = 31.2 µg/mL; IC₅₀ = 28 µM). The close alignment of the experimental data to that of the predictions is consistent with the rationale in drug design, and therefore, sulfur heterocycles can be used to synthesize new antimicrobial and anticancer agents. Overall, the study underscores the pharmacological potential and sustainability of sulfur-based heterocyclic chemistry for next-generation drug discovery.

Keywords: Sulfur-Containing Heterocycles; Drug Design; Molecular Docking; ADMET; Thiadiazole Derivatives;