In this study, a series of chalcone derivatives (1a–c) were synthesized via Claisen‐Schmidt condensation, followed by aza‐Michael addition to form pyrazoline derivatives (2a–c and 3a–c). The reaction was performed via microwave radiation to give excellent yields (77–93%) in 1–3.5 min. Microwave‐assisted reaction of Fischer esterification of pyrazolines (2a–c and 3a–c) afforded heteroaromatic pyrazoline esters (4a–c) in high yield (83–96% in <2 min) compared to conventional reflux (55–79% in 30 min). Compounds 1a–c and 3a–c demonstrated excellent antibacterial activity against Staphylococcus aureus via disc diffusion assay with inhibition zone with 13 and 19 mm compared to a standard drug, ampicillin (11 mm). Structure activity relationship of 1b and 3b were visualized via molecular docking interaction against 4pql protein of S. aureus with binding free energy −7.0 and −8.0 kcal/mol, respectively. This study is significant in drug discovery process particularly for pharmaceutical industries.

中文翻译：

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杂芳族查尔酮衍生物作为潜在抗菌剂的微波辅助合成及分子对接研究

在这项研究中，通过Claisen-Schmidt缩合合成了一系列查尔酮衍生物（1a–c），然后通过aza-Michael加成反应生成吡唑啉衍生物（2a–c和3a–c）。反应是通过微波辐射进行的，在1–3.5分钟内可得到优异的收率（77–93％）。微波辅助的吡唑啉（2a–c和3a–c）的费歇尔酯化反应提供的杂芳族吡唑啉酯（4a–c）与常规回流（25％的55-79％）相比，收率很高（在2分钟内为83-96％）。 30分钟）。化合物1a–c和3a–c对金黄色葡萄球菌显示出优异的抗菌活性与标准药物氨苄青霉素（11毫米）相比，通过椎间盘扩散测定法具有13和19毫米的抑制区。1b和3b的结构活性关系是通过与金黄色葡萄球菌4pql蛋白的分子对接相互作用而可视化的，其结合能分别为-7.0和-8.0 kcal / mol。这项研究在药物发现过程中尤其是在制药行业中具有重要意义。