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In silico docking studies and synthesis of new phosphoramidate derivatives of 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole as potential antimicrobial agents
Journal of Receptors and Signal Transduction ( IF 2.8 ) Pub Date : 2020-04-21 , DOI: 10.1080/10799893.2020.1752719
Munichandra Reddy Sivala 1 , Venkataramaiah Chintha 2, 3 , Krishna Murthy Potla 4 , Sampath Chinnam 5 , Naga Raju Chamarthi 1
Affiliation  

Abstract A new class of phosphoramidate derivatives of 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole were synthesized in good to excellent yields (78–96%) by an in situ, three-step process. All the synthesized molecules were evaluated for anti-bacterial and anti-fungal activities using in vitro and in silico methods. The results revealed that the compounds 4b, 4d, 4h, 4i, and 4j exhibited the most promising anti-bacterial activity against S. aureus, B. subtilis, K. pneumoniae, S. typhi and P. mirabilis and anti-fungal activity against A. niger and A. flavus when compared with the standard drugs Norfloxacin and Nystatin at concentrations of 25, 50, 75 and 100 µg/mL. The rest of the title compounds have shown moderate activity against all the bacterial and fungal strains. Molecular docking studies revealed that the synthesized compounds have exhibited significant binding modes with high dock scores ranging from −7.2 to −9.5 against 3V2B protein when compared with the standard drugs Norfloxacin (−5.8) and Nystatin (−6.6) respectively. Hence, it is suggested that the synthesized phosphoramidate derivatives of 6-fluoro-3-(piperidin-4-yl)benzo[d]isoxazole will stand as the promising antimicrobial drug candidates in future.

中文翻译:

作为潜在抗菌剂的 6-氟-3-(哌啶-4-基)苯并[d]异恶唑的新型氨基磷酸酯衍生物的计算机对接研究和合成

摘要 通过原位三步法合成了一类新的 6-氟-3-(哌啶-4-基)苯并[d]异恶唑的氨基磷酸酯衍生物,产率达到78-96%。使用体外和计算机方法评估所有合成分子的抗菌和抗真菌活性。结果表明,化合物4b、4d、4h、4i和4j对金黄色葡萄球菌、枯草芽孢杆菌、肺炎克雷伯菌、伤寒沙门菌和奇异假单胞菌表现出最有希望的抗菌活性和抗真菌活性。与浓度为 25、50、75 和 100 µg/mL 的标准药物诺氟沙星和制霉菌素相比,黑曲霉和黄曲霉。其余标题化合物对所有细菌和真菌菌株均显示出中等活性。分子对接研究表明,与标准药物诺氟沙星 (-5.8) 和制霉菌素 (-6.6) 相比,合成的化合物表现出显着的结合模式,对 3V2B 蛋白的对接评分范围为 -7.2 至 -9.5。因此,表明合成的 6-氟-3-(哌啶-4-基)苯并[d]异恶唑的氨基磷酸酯衍生物将成为未来有前途的抗菌药物候选者。
更新日期:2020-04-21
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