An integrated approach towards the development of novel antifungal agents containing thiadiazole: synthesis and a combined similarity search, homology modelling, molecular dynamics and molecular docking study

摘要: This study aims to synthesise and characterise novel compounds containing 2-amino-1,3,4-thiadiazole their acyl derivatives investigate antifungal activities. Similarity search, molecular dynamics docking were also studied find out a potential target enlighten the inhibition mechanism. As first step, (compounds 3 4) synthesised with high yields (81 84%). The (6a–n 7a–n) then moderate (56–87%) by reacting 4 various chloride (5a–n). synthesized characterized using IR, 1H-NMR, 13C-NMR, Mass, X-ray (compound 7n) elemental analysis techniques. Later, in vitro activities of determined. zones exhibited against tested fungi, minimum fungicidal activities, inhibitory concentration lethal dose values (LD50) levels activity all pathogens. Finally, silico modelling was used mechanism ligand structure-based methods. an initial similarity search carried resulting proteins that belong Homo sapiens as reference sequence corresponding amino acid sequences organisms. Homology construct protein structure. stabilised structure obtained from simulation docking. overall results presented here might be good starting point for identification more active agents.