Abstract

A series of fifteen computationally bioactive 1,3-thiazolidin-4-ones fused with 1-(pyrimidin-2-yl)-1H-imidazol-4-yl moieties (1–15) were synthetically prepared and assessed for antimicrobial potential against the four strains (two gram-positive and two gram-negative). The structures were supported by spectroscopic methods like FT-IR, NMR (¹H & ¹³C), mass spectroscopy, etc. The antimicrobial efficacy of the prepared compounds was achieved by the method of disk diffusion, and the effects were recorded in terms of zone of inhibition and minimum inhibitory concentration. Dimethyl sulfoxide and ciprofloxacin were used as negative and positive controls. The results stated that two compounds (7 and 10) were reported to exhibit better antimicrobial activity than the standard drug ciprofloxacin, while the other members represented considerable potential. Molecular docking was also performed to support the in vitro antimicrobial results, to understand the extent of H-bonding and the binding affinities of the compounds (1–15), with the amino acid residues of the receptor GlcN-6P and, represented significant H-bonding. An MTT assay was also carried out to see the toxic effects of the prepared compounds and posed that the compounds were less toxic toward the HepG2 cells.

Graphic abstract

中文翻译：

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合成，表征，生物学和分子对接评估与1-（嘧啶-2-基）-1 H-咪唑-4-基）部分融合的生物活性的1,3-噻唑烷-4-酮

摘要

与1-（嘧啶-2-基）-1-稠合的A系列的15计算生物活性-1,3-噻唑烷-4-酮ħ -咪唑-4-基结构部分（1 - 15合成制备并评价了抗微生物潜力对抗）这四个菌株（两个革兰氏阳性和两个革兰氏阴性）。通过诸如FT-IR，NMR（¹ H＆¹³通过圆盘扩散法获得了所制备化合物的抗菌功效，并以抑制区域和最小抑制浓度记录了效果。二甲基亚砜和环丙沙星用作阴性和阳性对照。结果表明，据报道，两种化合物（7和10）比标准药物环丙沙星具有更好的抗菌活性，而其他化合物则具有很大的潜力。还进行了分子对接以支持体外抗菌结果，以了解化合物的氢键结合程度和结合亲和力（1 – 15），具有受体GlcN-6P和的氨基酸残基，表示显着的H键。还进行了MTT测定以观察所制备化合物的毒性作用，并提出该化合物对HepG2细胞的毒性较小。

图形摘要