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Synthesis, molecular modeling, and pharmacological evaluation of new 2-substituted benzoxazole derivatives as potent anti-inflammatory agents
Structural Chemistry ( IF 1.7 ) Pub Date : 2019-07-22 , DOI: 10.1007/s11224-019-01374-1
Gangadhara Angajala , Radhakrishnan Subashini

In the present work, 2-substituted benzoxazole derivatives were synthesized from 2-(benzo[ d ]oxazol-2-yl) aniline. All the synthesized compounds were purified and characterized by 1 H NMR, 13 C NMR, and mass spectroscopy. All the compounds were pharmacologically evaluated for its in vitro anti-inflammatory efficacy using membrane stabilization and proteinase inhibitory methods. In addition to this, in silico molecular docking studies were carried out to predict the binding affinity of the synthesized benzoxazole derivatives with prostaglandin H2 synthase (PGHS) protein and trypsin enzyme. The results obtained from in vitro anti-inflammatory studies showed that compound 3 , 4 , and 6a showed good efficacy with percentage inhibition of 74.26 ± 1.04, 80.16 ± 0.24, and 70.24 ± 0.68 for membrane stabilization activity 80.19 ± 0.05, 85.30 ± 1.04, and 75.68 ± 1.28 towards proteinase inhibitory efficacy at a concentration of 100 μg/mL which was on par to that of standards aceclofenac and etodolac. Molecular docking analysis showed that compounds 3 and 4 possess good binding affinity towards PGHS protein with a docking score of − 9.4 and − 9.3 kcal/mol respectively.

中文翻译:

作为有效抗炎剂的新型 2-取代苯并恶唑衍生物的合成、分子建模和药理学评价

在目前的工作中,2-取代的苯并恶唑衍生物由 2-(苯并[d]恶唑-2-基)苯胺合成。所有合成的化合物均通过 1 H NMR、 13 C NMR 和质谱进行纯化和表征。使用膜稳定和蛋白酶抑制方法对所有化合物的体外抗炎功效进行了药理学评估。除此之外,还进行了计算机分子对接研究,以预测合成的苯并恶唑衍生物与前列腺素 H2 合酶 (PGHS) 蛋白和胰蛋白酶的结合亲和力。体外抗炎研究结果表明,化合物3、4和6a显示出良好的疗效,膜稳定活性的抑制百分比分别为74.26±1.04、80.16±0.24和70.24±0.68,80.19±0.05、85.30、±1 在 100 μg/mL 的浓度下,蛋白酶抑制功效为 75.68 ± 1.28,与标准醋氯芬酸和依托度酸相当。分子对接分析表明,化合物3和4对PGHS蛋白具有良好的结合亲和力,对接评分分别为- 9.4和- 9.3 kcal/mol。
更新日期:2019-07-22
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