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As a result of the significance of the antifungal activity of thio compounds, the researcher in this study designed and synthesised a novel aniline compound, “2-Hydroxyalkyl dithio aniline” that contained Sulphur-sulphur groups with alkyl moieties. Their goal was to discover potent antifungal and antiviral agents from these compounds. Infrared spectroscopy and elemental analyses both backed up their constructions. Computational chemistry was utilized in the process of developing the product. In this paper, we also discussed computational chemistry and highlighted how it might be useful in the theoretical creation of new compounds. Specifically, author focused on the latter topic. Since the beginning of the 1980s, too develop tiny molecules with great therapeutic promise, computer-aided drug discovery as well as design technologies have proved crucial. Different approaches may be classified as either structure-based or ligand-based. Having knowledge of the target as well as ligand structures is crucial for structure-based techniques, just as it is for high-throughput screening. Methods like as ligand docking, pharmacophore, and ligand design fall under the category of structure-based techniques. In this study, we also explored the mechanism of antimicrobial and antiviral action, which is how it demonstrates its therapeutic potential.