在脊椎动物中,包括鱼,酪氨酸酶在着色中起着至关重要的作用。预计酪氨酸酶活性的调节会改变鱼类和其他脊椎动物物种的身体色素沉着。在本研究中,物理化学,功能,三种鱼类的酪氨酸酶的结构特性。,金鱼,日本的medaka,并确定了鲤鱼。同源性模型是使用Chimera1.1.2,瑞士模型,和Phyre2,并通过评估选择了最佳模型。Further,使用PyRx-虚拟筛选工具应用虚拟筛选方法来鉴定推定的调节剂。来自这三个物种的酪氨酸酶的估计的物理化学和功能特性表明它们都是疏水性的,酸性,热稳定,具有高消光系数(Cys,Trp,和Tyr)并具有跨膜节段。基于对锌数据库中13,000种化合物的虚拟筛选,五种化合物被确定为鱼酪氨酸酶的有效调节剂,结合能为-7.0至-8.8Kcal/mol。其中,发现Pilosine(ZINC13469966)是具有低结合能和标准化药物特性的最佳推定调节剂。这项研究表明,可以通过使用小化合物来调节酪氨酸酶的功能以改变鱼类中色素的形成。
In the vertebrates, including fish, the tyrosinase enzyme plays an essential role in coloration. Modulation of tyrosinase activity is expected to alter the body pigmentation in fish and other vertebrate species. In the present study, physicochemical, functional, and structural properties of tyrosinase of three fish species viz., goldfish, Japanese medaka, and common carp were determined. The homology model was developed using the Chimera1.1.2, Swiss model, and Phyre2, and the best model was selected upon evaluation. Further, a virtual screening method was applied to identify the putative modulators using the PyRx- Virtual screening tool. The estimated physicochemical and functional properties of tyrosinase from the three species suggested that they all are hydrophobic, acidic, thermostable, with a high extinction coefficient (Cys, Trp, and Tyr) and have transmembrane-segment. Based on virtual screening against 13,000 compounds from the zinc database, five compounds were determined as potent modulators of fish tyrosinase with a binding energy of -7.0 to -8.8 Kcal/mol. Of these, Pilosine (ZINC13469966) was found to be the best putative modulator with low binding energy and properties of standardized drugs. This study showed that the tyrosinase function could be modulated to alter the pigment formation in fish species by using small compound.