In Silico Cholinesterase and Monoamine Oxidase Inhibitory Activities of Perillaldehyde and D-Limonene, Main Compounds of Essential Oil of Algerian Ammodaucus leucotrichus

Nesrine Sadaoui-Smadhi, S. Khemili-Talbi, Wadood Abdul, S. Toubal, W. Mokhtari, N. Benhabyles, K. Arab, Khettal Bachra, R. Fazal
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Abstract

In a continuation of our previous work for the exploration of novel enzyme inhibitors, molecular modeling was used to inspect the binding mode of perillaldehyde and D-limonene, the major compounds of essential oil of Algerian Ammodaucus leucotrichus into the active site pocket of cholinesterase (AChE and BuChE) and Monoamine Oxidase (MAO). The molecular docking was carried out using Molecular Operating Environment (MOE) software package. Docking analysis showed that this compounds (perilladehyde and D-limonene) can interact with both the Catalytic Active Site (CAS) of AChE, BuChE and MAO. For D-limonene, molecular docking showed favorable H-phi interaction with catalytic residue of AchE and BuChE. The perillaldehyde showed best interaction profile with BuChE as compared with compound D-Limonene. The best interaction between perilladehyde and monoamine oxidase was also revealed. This paper shows best correlation between the in vitro study and the in silico molecular docking study of anti-cholinesterase and anti-monoamine oxidase activities.
阿尔及利亚白毛杉精油主要成分紫苏醛和d -柠檬烯对硅胆碱酯酶和单胺氧化酶抑制活性的研究
利用分子操作环境(MOE)软件包进行分子对接。对于d -柠檬烯,分子对接与乙酰胆碱酯(AchE)和乙酰胆碱(BuChE)的催化残基表现出良好的H-phi相互作用。与化合物d -柠檬烯相比,紫苏醛与BuChE的相互作用效果最好。结果表明,紫苏醛与单胺氧化酶的互作效果最佳。本文认为,抗胆碱酯酶和抗单胺氧化酶活性的体外研究与硅分子对接研究具有较好的相关性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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