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

Abstract

ABSTRACT 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 1 H NMR, 13 C NMR, LC–MS, and FT‐infrared (IR) techniques. Theoretical FT‐IR and NMR analysis, frontier molecular orbitals (FMOs), and global reactivity descriptors were calculated and interpreted. Furthermore, molecular electrostatic potential (MEP) surface, Mulliken atomic charge, electron localization function (ELF), localized orbital locator (LOL), and quantum theory of atoms in molecules (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.