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首页> 外文期刊>RSC Advances >Computational approaches to predict binding interactions between mammalian tyrosinases and (S)-(+)-decursin and its analogues as potent inhibitors
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Computational approaches to predict binding interactions between mammalian tyrosinases and (S)-(+)-decursin and its analogues as potent inhibitors

机译：预测哺乳动物酪氨酸酶和（+） - Decursin与其类似物作为有效抑制剂之间的结合相互作用的方法

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Tyrosinase is a metalloprotein involved in the production of melanin, but overexpression of this pigment is problematic in dermatological disorders. ( S )-(+)-Decursin and its analogues have been shown to exhibit inhibitory activities against melanin production in B16 murine melanoma cells and specifically inhibit tyrosinase. In order to elucidate their binding modes with mouse tyrosinase, we used computational methods to predict the structures of the complexes on the atomic level. In addition, the structure of human tyrosinase, which has high amino acid sequence identity with mouse tyrosinase, was studied to identify the possible binding mode and activity of ( S )-(+)-decursin and its analogues for human treatment. The results showed that ( S )-(+)-decursin and its analogues contain ester derivatives that interact with hydrophobic and aromatic residues, particularly Ile256 and Val265 in the binding site. Although human tyrosinase displayed similar interactions with the compounds, there was a key structural difference in residue 222, which caused some compounds to bind with lower binding affinities. Our results provide a foundation for the identification of new tyrosinase inhibitors for treating dermatological disorders.
机译：酪氨酸酶是涉及黑色素的生产中的金属蛋白，但皮肤病的过度表达在皮肤病中存在问题。 （s） - （+） - 已显示Decursin及其类似物在B16鼠黑素瘤细胞中表现出对黑色素生成的抑制作用，并且特异性抑制酪氨酸酶。为了用小鼠酪氨酸酶阐明它们的结合模式，我们使用了计算方法来预测原子水平对复合物的结构。此外，研究了具有高氨基酸序列同一性与小鼠酪氨酸酶的人酪氨酸酶的结构，以鉴定（S） - （+） - Decursin及其用于人类治疗的类似物的可能结合模式和活性。结果表明，（+） - 二聚体及其类似物含有酯衍生物，其与疏水性和芳族残基，特别是ILE256和VAL265相互作用。虽然人酪氨酸酶与化合物相互作用，但残留物222的关键结构差异导致一些化合物与较低的结合亲和力结合。我们的结果为鉴定用于治疗皮肤病学疾病的新酪氨酸酶抑制剂提供了基础。

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