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.

中文翻译：

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使用生物物理和计算方法对 5,6-二氢咪唑并[2,1-b]噻唑与 BSA 和 DNA 的可见光促进合成和结合研究

包含桥头氮原子的稠合杂环系统已成为新药设计和开发中必不可少的药效团。在这些杂环部分中，咪唑噻唑支架长期以来一直用于药物化学中以治疗各种疾病。在这项研究中，我们建立了一种简单且环境安全的区域选择性方案，用于从容易获得的反应物合成 5,6-二氢咪唑并[2,1- b ]噻唑衍生物。反应原位进行形成α-溴代酮，随后用咪唑烷-2-硫酮捕获，以优异的收率提供这些多功能双环杂环。通过分子对接方法筛选合成的化合物与牛血清白蛋白 (BSA) 和小牛胸腺脱氧核糖核酸 (ctDNA) 形成最稳定的复合物。使用离体结合研究进一步研究了所选化合物，该研究揭示了与 BSA 和 ctDNA 的适度相互作用。结合研究使用生物物理方法进行，包括紫外-可见光谱、稳态荧光、圆二色性 (CD) 和粘度参数。