Abstract

The present research paper reports the convenient synthesis, successful characterization, in vitro antibacterial, antifungal, antioxidant potency and biocompatibility of N-acyl-morpholine-4-carbothioamides (5a–5j). The biocompatible derivatives were found to be highly active against the tested bacterial and fungal strains. Moreover, some of the screened N-acyl-morpholine-4-carbothioamides exhibited excellent antioxidant potential. Docking simulation provided additional information about possibilities of their inhibitory potential against RNA. It has been predicted by in silico investigation of the binding pattern that compounds 5a and 5j can serve as the potential surrogate for design of novel and potent antibacterial agents. The results for the in vitro bioassays were promising with the identification of compounds 5a and 5j as the lead and selective candidate for RNA inhibition. Results of the docking computations further ascertained the inhibitory potential of compound 5a. Based on the in silico studies, it can be suggested that compounds 5a and 5j can serve as a structural model for the design of antibacterial agents with better inhibitory potential.

Graphic abstract

Binding mode of compound 5j inside the active site of RNA in 3D space. 5j displayed highest antibacterial potential than the reference drug ampicillin with ZOI 10.50 mm against Staphylococcus aureus. 5j also displayed highest antifungal potential than the reference drug amphotericin B with ZOI 18.20 mm against Fusarium solani.

中文翻译：

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N-acyl-morpholine-4-carbothioamides 的合成、表征、抗菌、抗氧化和计算评估

摘要

本研究论文报告了N-酰基-吗啉-4-碳硫酰胺 ( 5a – 5j )的方便合成、成功表征、体外抗菌、抗真菌、抗氧化效力和生物相容性。发现生物相容性衍生物对测试的细菌和真菌菌株具有高度活性。此外，一些筛选出的N-酰基-吗啉-4-碳硫代酰胺表现出优异的抗氧化潜力。对接模拟提供了关于它们对 RNA 的抑制潜力的可能性的额外信息。已通过对化合物5a和5j的结合模式的计算机模拟研究预测可以作为设计新型有效抗菌剂的潜在替代品。体外生物测定的结果很有希望，将化合物5a和5j鉴定为 RNA 抑制的先导和选择性候选物。对接计算的结果进一步确定了化合物5a的抑制潜力。基于计算机研究，可以认为化合物5a和5j可以作为设计具有更好抑制潜力的抗菌剂的结构模型。

图形摘要

化合物5j在 3D 空间中 RNA 活性位点内的结合模式。与参考药物氨苄西林相比，5j对金黄色葡萄球菌的抗菌潜力最高，ZOI 为 10.50 mm 。与参考药物两性霉素 B相比，5j还显示出最高的抗真菌潜力，ZOI 为 18.20 毫米，对抗镰刀菌。