Abstract A series of aroyl selenourea dibenzosuberene (1–3) derivatives were synthesized and characterized by different analytical methods and single crystal X-ray crystallography. Quantum chemical computations were made using DFT to determine the structural and molecular properties of the compounds. The in vitro antibacterial action of the compounds was evaluated against chosen gram-negative (Pseudomonas aeruginosa, Klebsiella pneumoniae, and Escherichia coli), and gram-positive (Bacillus subtilis, Staphylococcus aureus, and Staphylococcus epidermidis) bacteria for their antifungal activity against Curvularia lunata, Penicillium notatum, and Aspergillus niger. Using molecular docking studies, the binding modes were understood along with the mechanism in opposing the target protein MurB. Graphical Abstract

中文翻译：

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新型二苯并丁二烯取代的芳酰基硒脲：合成、晶体结构、DFT、分子对接和生物学研究

摘要 通过不同的分析方法和单晶 X 射线晶体学合成并表征了一系列芳酰基硒脲二苯并丁二烯 (1-3) 衍生物。使用 DFT 进行量子化学计算以确定化合物的结构和分子特性。针对选定的革兰氏阴性菌（铜绿假单胞菌、肺炎克雷伯菌和大肠杆菌）和革兰氏阳性菌（枯草芽孢杆菌、金黄色葡萄球菌和表皮葡萄球菌）对这些化合物的体外抗菌作用进行了评估，以确定它们对弯孢霉的抗真菌活性、Penicillium notatum 和 Aspergillus niger。使用分子对接研究，了解结合模式以及对抗靶蛋白 MurB 的机制。图形概要