Synthesis, Antibacterial, and Antibiofilm Activities of Imidazo[2,1‐b]thiazole‐Chalcone Derivatives: In Vitro and In Silico Studies

In recent years, Imidazothiazole-Chalcone conjugates have emerged as notable pharmacophores with potential applications in discovering biologically active compounds. This study focuses on synthesizing novel imidazo[2,1-b]thiazole chalcone derivatives through a facile and conventional process adhering to several principles of green chemistry, facilitating scalable production. The synthesized compounds underwent comprehensive spectroscopic analysis, including 1H NMR, 13C NMR, LC-MS, and FT-IR techniques. Theoretical FT-IR and NMR analysis, Frontier Molecular Orbitals FMOs, and global reactivity descriptors were calculated and interpreted. Furthermore, MEP Surface, Mulliken atomic charge, ELF, LOL and QTAIM were analyzed. The newly synthesized compounds were screened in vitro for their antibacterial and antibiofilm activities. In addition, computational docking studies were performed to gain further insights into molecular interactions and found to support the results.