Neurodegenerative disorders follow numerous pathological ways concerning overexpression of monoamine oxidase and formation of reactive oxygen species. The computational design of the piperine derivatives has given the significant MAO inhibitors with considerable antioxidant potential. Molecular docking provided the mechanistic insight of the compounds within the hMAO active site. In the current study we have prepared a series of compounds related to piperine and investigated them through monoamine oxidase A and B assay and evaluated the free radical scavenging activity. The synthesized compounds were analyzed by using in silico techniques within the active site of MAO and the ADMET properties were also calculated. The results obtained in this study indicated the interesting therapeutic potential of some compounds such as 7and 17c as most promising hMAO-A inhibitors whereas compounds 15, 5 and 17b were found as hMAO-B inhibitors. Moreover, we assessed the antioxidant potential of the piperine analogues and compounds 5, 17b, and 7 showed very modest antioxidant activity against DPPH and H2O2 radicals. The outcome of the study indicating that the piperine related derivatives are found as considerable MAO inhibitors and antioxidants. Moreover, the SAR structure activity relationships are depicting the structural features required for the MAO inhibition. In case of MAO activity, good correlations were found among the calculated and experimental results.

中文翻译：

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天然的胡椒碱衍生物作为有效的单胺氧化酶抑制剂：计算机模拟ADMET分析和分子对接研究。

神经退行性疾病遵循许多有关单胺氧化酶过度表达和活性氧形成的病理方法。胡椒碱衍生物的计算设计已经给出了具有相当大的抗氧化潜力的重要的MAO抑制剂。分子对接为hMAO活性位点内的化合物提供了机理上的见解。在当前的研究中，我们制备了一系列与胡椒碱有关的化合物，并通过单胺氧化酶A和B分析法对其进行了研究，并评估了其清除自由基的活性。使用计算机技术对合成的化合物进行了分析，分析了MAO的活性位点，并计算了ADMET性质。这项研究获得的结果表明，某些化合物（例如7和17c）作为最有希望的hMAO-A抑制剂具有令人感兴趣的治疗潜力，而化合物15、5和17b被发现是hMAO-B抑制剂。此外，我们评估了胡椒碱类似物的抗氧化潜力，化合物5、17b和7对DPPH和H2O2自由基显示出非常适度的抗氧化活性。研究结果表明，胡椒碱相关衍生物被发现是大量的MAO抑制剂和抗氧化剂。此外，SAR结构活性关系描述了抑制MAO所需的结构特征。在MAO活性的情况下，在计算结果和实验结果之间发现了良好的相关性。我们评估了胡椒碱类似物的抗氧化潜力，化合物5、17b和7对DPPH和H2O2自由基显示出非常适度的抗氧化活性。研究结果表明，胡椒碱相关衍生物被发现是大量的MAO抑制剂和抗氧化剂。此外，SAR结构活性关系描述了抑制MAO所需的结构特征。在MAO活性的情况下，在计算结果和实验结果之间发现了良好的相关性。我们评估了胡椒碱类似物的抗氧化潜力，化合物5、17b和7对DPPH和H2O2自由基显示出非常适中的抗氧化活性。研究结果表明，胡椒碱相关衍生物被发现是大量的MAO抑制剂和抗氧化剂。此外，SAR结构活性关系描述了抑制MAO所需的结构特征。在MAO活性的情况下，在计算结果和实验结果之间发现了良好的相关性。SAR结构活性关系描述了抑制MAO所需的结构特征。在MAO活性的情况下，在计算结果和实验结果之间发现了良好的相关性。SAR结构活性关系描述了抑制MAO所需的结构特征。在MAO活性的情况下，在计算结果和实验结果之间发现了良好的相关性。