Synthesis, antimicrobial activity, molecular docking and molecular dynamics studies of novel bioactive compounds derived from propylthiouracil

Propylthiouracil (PTU) and its derivatives exhibit a wide range of biological activities, making them valuable compounds in pharmacology and medicinal chemistry. In the present work some new heterocyclic compounds (2-9) were synthesized through multi steps using propylthiouracil (PTU) 1 as starting material. The claimed chemical structures of all new synthesized compounds were elucidated by spectral analysis including FTIR, NMR and Mass spectroscopy. Furthermore, the antimicrobial activity for all synthesized compounds were investigated against different strains of bacteria and fungi. The results suggested that compounds 3, 5, 6a, 6b, 6c, 7b demonstrate positive results against the Fluconazole" as the antifungal positive control, while compounds 5, 6a 6c, 8 show positive results against Cefotaxime" as the antibacterial positive control. Moreover, molecular dynamic simulations revealed that compound 5 demonstrated significant interactions with essential residues of the binding site, resulting in a stable complex throughout the entire simulation run.