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Synthesis, in vitro and in silico evaluation of diaryl heptanones as potential 5LOX enzyme inhibitors
Bioorganic Chemistry ( IF 4.5 ) Pub Date : 2018-06-08 , DOI: 10.1016/j.bioorg.2018.06.015
Bharani Meka , Suryachandra Rao Ravada , Murali Krishna Kumar Muthyala , Purna Nagasree Kurre , Trimurtulu Golakoti

A new series of diaryl heptanones (12a-q) were synthesized and their structures were confirmed by its 1H, 13C NMR and Mass spectral data. These analogs were evaluated for their anti-oxidant activity and potential to inhibit 5-lipoxygenase. Compounds 12k and 12o showed potent in vitro 5-lipoxygenase enzyme inhibitory activity with IC50 values of 22.2, 21.5 μM, which are comparable to curcumin (24.4 μM). Further they also have shown significant antioxidant activity. Molecular docking studies clearly showed correlation between binding energy and potency of these compounds.



中文翻译:

二芳基庚酮作为潜在的5LOX酶抑制剂的合成,体外和计算机模拟评估

合成了一系列新的二芳基庚烷(12a-q),并通过其1 H,13 C NMR和质谱数据证实了它们的结构。对这些类似物的抗氧化活性和抑制5-脂氧合酶的潜力进行了评估。化合物12k12o显示出有效的体外5-脂氧合酶抑制活性,IC 50值为22.2,21.5μM,与姜黄素(24.4μM)相当。此外,它们还显示出显着的抗氧化剂活性。分子对接研究清楚地表明了这些化合物的结合能和效能之间的相关性。

更新日期:2018-06-08
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