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Synthesis and evaluation of new benzimidazole-based COX inhibitors: a naproxen-like interaction detected by STD-NMR

机译：新型基于苯并咪唑的COX抑制剂的合成和评估：通过STD-NMR检测到类似萘普生的相互作用

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Non-steroidal anti-inflammatory drugs exert their pharmacological activity through inhibition of cyclooxygenase 1 and 2 (COX-1 and COX-2). Recent research suggests that a balanced inhibition of both COX-1 and COX-2 is the key to reduce the side-effects exhibited by COX inhibitors. We developed new benzimidazole-based compounds that showed a balanced COX inhibition, supported by molecular docking screening. The human whole blood assays demonstrated that the ester derivatives were potent inhibitors. Competitive saturation transfer difference (STD)-NMR experiments, in the presence of COX-2, using naproxen and diclofenac demonstrated that ester derivatives do not compete with diclofenac for the same binding site, but compete with the allosteric inhibitor naproxen. Combination of NMR spectroscopy with molecular docking has permitted us to detect a new naproxen-like inhibitor, which could be used for future drug development.
机译：非甾体类抗炎药通过抑制环氧合酶1和2（COX-1和COX-2）发挥药理活性。最近的研究表明，对COX-1和COX-2的平衡抑制是减少COX抑制剂所表现出的副作用的关键。我们开发了新的基于苯并咪唑的化合物，该化合物在分子对接筛选的支持下显示出平衡的COX抑制作用。人全血分析表明，酯衍生物是有效的抑制剂。使用萘普生和双氯芬酸在COX-2存在下进行的竞争性饱和转移差异（STD）-NMR实验表明，酯衍生物不会与双氯芬酸竞争相同的结合位点，而是与变构抑制剂萘普生竞争。 NMR光谱与分子对接的结合使我们能够检测出一种新的萘普生样抑制剂，可将其用于未来的药物开发。

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