Fused
heterocyclic systems containing a bridgehead nitrogen atom
have emerged as imperative pharmacophores in the design and development
of new drugs. Among these heterocyclic moieties, the imidazothiazole
scaffold has long been used in medicinal chemistry for the treatment
of various diseases. In this study, we have established a simplistic
and environmentally safe regioselective protocol for the synthesis
of 5,6-dihydroimidazo[2,1-b]thiazole derivatives
from easily available reactants. The reaction proceeds through in situ formation of the α-bromodiketones ensuing
trap with imidazolidine-2-thione to provide these versatile bicyclic
heterocycles in excellent yields. The synthesized compounds were screened
through the molecular docking approach for the most stable complex
formation with bovine serum albumin (BSA) and calf thymus deoxyribonucleic
acid (ctDNA). The selected compound was further studied using ex vivo binding studies, which revealed moderate interactions
with BSA and ctDNA. The binding studies were performed using biophysical
approaches including UV–visible spectroscopy, steady-state
fluorescence, circular dichroism (CD), and viscosity parameters.