Extra virgin olive oil is the principal source of dietary fat in the Mediterranean diet and is considered to have beneficial health effects. There is evidence to suggest that the phenolic compounds within Olea europaea have the ability to inhibit lysine-specific demethylase 1 (LSD1). This is an epigenetic enzyme that removes methyl groups from histone proteins and regulates gene transcription. Conversely, SET domain-containing protein 7 (SETD7) has opposing enzymatic activity and is a histone methyltransferase. Due to the involvement of these proteins in a number of pathological processes, including cancer and diabetes, further research needs to be conducted into the way in which they can be targeted. A large number of phenolic compounds (>200) have been identified in Olea europaea. To help expedite the discovery of promising lead compounds, in this study, in silico molecular docking methods were used to investigate the molecular binding properties of the phenolic compounds obtained from the OliveNet™ database to LSD1 and its variants, LSD2, and SETD7. Numerous Olea europaea phenolic compounds were predicted to bind to the epigenetic enzymes and several had stronger binding affinities than the LSD1 and SETD7 positive control inhibitors. The protein-ligand interactions of the phenolic compounds were also compared to known inhibitors and the molecular docking results suggest that the flavonoids, secoiridoids and glucosides may bind particularly strongly to the epigenetic regulators. Overall, several ligands were identified as lead compounds from this research and their potential inhibitory activity could be validated further in the laboratory.

特级初榨橄榄油是地中海饮食中膳食脂肪的主要来源，被认为具有有益于健康的作用。有证据表明，油橄榄中的酚类化合物具有抑制赖氨酸特异性脱甲基酶1（LSD1）的能力。这是一种表观遗传酶，可从组蛋白中除去甲基并调节基因转录。相反，含SET结构域的蛋白质7（SETD7）具有相反的酶活性，是组蛋白甲基转移酶。由于这些蛋白质参与了许多病理过程，包括癌症和糖尿病，因此需要对它们的靶向方法进行进一步的研究。在油橄榄中发现了大量的酚类化合物（> 200）。为帮助加快发现有前途的先导化合物的速度，在这项研究中，使用了计算机分子对接方法来研究从OliveNet™数据库获得的酚类化合物与LSD1及其变体LSD2和SETD7的分子结合特性。许多油橄榄预计酚类化合物会与表观遗传酶结合，并且其中几种具有比LSD1和SETD7阳性对照抑制剂更强的结合亲和力。还将酚类化合物的蛋白质-配体相互作用与已知的抑制剂进行了比较，分子对接结果表明，类黄酮，类secrididoids和糖苷可能与表观遗传调节剂特别牢固地结合。总体而言，这项研究确定了几种配体为先导化合物，它们的潜在抑制活性可以在实验室中进一步验证。