Abstract In this study, a novel series of 1,2,3-triazolyl-benzimidazolone derivatives have been synthesized by click reaction of azides with benzimidazolones 2a–b. The latter compounds were prepared with excellent yields (85–97%), the structures of products were determined by spectral analysis. Then, the X-rays crystallographic analysis of compound 7a revealed the self-assembling properties. The new heterocycles were evaluated for their in vitro antimicrobial activities against Gram-positive and Gram-negative bacteria and against fungi strains. The most tested synthesized compounds showed potent antibacterial and antifungal activities against all tested strains. The compound 6c was found to be the most active, particularly, against Aspergillus niger and Penicillium sp. with the same MIC and MBC of 0.0625 mg/mL. Furthermore, in silico molecular docking studies stipulated a sign of a good correlation between experimental activity and calculated binding affinity. According to the docking results, compound 6d showed minimum binding energy and can be considered as a good antimicrobial agent. Graphical Abstract

中文翻译：

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新型1,2,3-三唑基连接苯并咪唑酮的高效简单合成、分子对接及抗菌活性评价

摘要 在这项研究中，通过叠氮化物与苯并咪唑酮 2a-b 的点击反应合成了一系列新型 1,2,3-三唑基-苯并咪唑酮衍生物。后一种化合物以优异的产率（85-97%）制备，产物的结构通过光谱分析确定。然后，化合物 7a 的 X 射线晶体分析揭示了自组装特性。评估了新的杂环化合物对革兰氏阳性菌和革兰氏阴性菌以及真菌菌株的体外抗菌活性。测试最多的合成化合物对所有测试菌株均显示出有效的抗菌和抗真菌活性。发现化合物 6c 是最有活性的，特别是对黑曲霉和青霉菌的活性。具有相同的 MIC 和 MBC 为 0.0625 mg/mL。此外，计算机分子对接研究表明，实验活性与计算的结合亲和力之间存在良好的相关性。根据对接结果，化合物6d显示出最小的结合能，可以认为是一种良好的抗菌剂。图形概要