P‐Toluenesulfonic acid, being an efficient, nonhazardous, and fast accessible organocatalyst, was used for the preparation of quinoline‐4‐carboxylic acid derivatives via a one‐pot three‐component reaction of aromatic benzaldehyde, substituted aniline, and pyruvic acid under microwave irradiation. After completion of the reaction, the pure products were isolated by column chromatography. Here, to achieve the desired synthesis, various catalytic and solvent conditions were applied to perform a comparison study. We are using higher yield, simple work‐up process, avoiding the use of hazardous organic solvents, short reaction time and higher advantages of the present protocol in the study. Biological activities of synthesized compounds were tested against various antibacterial, antifungal, antimalarial, and antituberculosis strains. Compounds 4a and 4c (MIC 50 μg/mL) and compounds 4d and 4n (MIC 62.5 μg/mL) were found active against the Escherichia coli strain, compounds 4c and 4p (MIC 25 μg/mL) were found active against the Staphylococcus aureus strain, and compounds 4c and 4d were found active against the Plasmodium falciparum strain. Molecular docking revealed that ligands and proteins fitted exactly in the binding pocket and had significant correlation with the biological activity. We have also tested molecular dynamics and ADME‐Tox parameters for the synthesized compounds.

中文翻译：

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对甲苯磺酸作为高效有机催化剂，在微波辐射下绿色合成喹啉-4-羧酸衍生物及其对接，分子动力学，ADME-Tox和生物学评估

P‐甲苯磺酸是一种高效，无害且可快速获得的有机催化剂，用于在微波辐射下通过芳族苯甲醛，取代的苯胺和丙酮酸的一锅三组分反应制备喹啉-4-羧酸衍生物。 。反应完成后，通过柱色谱法分离纯产物。在这里，为了实现所需的合成，应用了各种催化和溶剂条件进行比较研究。我们正在使用更高的收率，简单的后处理工艺，避免使用有害的有机溶剂，缩短反应时间以及在研究中使用本协议的更高优势。测试了合成化合物针对各种抗菌，抗真菌，抗疟和抗结核菌株的生物活性。化合物发现4a和4c（MIC 50μg/ mL）和化合物4d和4n（MIC 62.5μg/ mL）对大肠杆菌菌株具有活性，化合物4c和4p（MIC 25μg/ mL）对金黄色葡萄球菌菌株具有活性，发现化合物4c和4d对恶性疟原虫菌株具有活性。分子对接表明配体和蛋白质恰好适合结合口袋，并与生物活性显着相关。我们还测试了合成化合物的分子动力学和ADME-Tox参数。