同源建模和蛋白-蛋白分子对接分析阐明了ATP7B:候选威尔逊病的潜在结合口袋

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摘要

在过去的十年中,计算药物设计有了长足的进步。许多计算机辅助化合物已被报道用于治疗神经退行性疾病。威尔逊氏病是一种常见的人类神经退行性疾病,与ATP7B有关,ATP7B编码一种跨膜铜转运atp酶,诱导铜从肝细胞输出到胆汁,并为铜蓝蛋白的功能性合成提供铜。近150个ATP7B突变已被确定导致威尔森氏病的症状,包括癌症、记忆丧失和姿势不稳。在本研究中,采用比较建模方法对ATP7B的三维结构进行了预测。利用多种评价工具对预测结构进行评价,最终选择的结构总体质量因子达到98.50%。预测ATOX1是ATP7B的相互作用伙伴,并利用PatchDock对ATP7B和ATOX1进行分子对接分析。结合袋内相互作用残基的总能量最小,为-35.45 Kcal/mol。报道的相互作用残基可能有助于针对ATP7B的特异性药物开发。本研究可作为预测威尔森氏病治疗药物靶点的重要举措。
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Homology Modeling and Protein-Protein Molecular Docking analyses elucidate the Potential Binding Pockets of ATP7B: A Candidate Wilson’s disease
There has been progressive improvement in computational drug design from last decade. Numerous computer aided compounds have been reported against neurodegenerative disorders. Wilson’s disease is a common neurodegenerative disease in humans associated with ATP7B that encodes a transmembrane copper-transporting ATPase which induces the copper export from hepatic cells into bile and supplies copper for the functional synthesis of Ceruloplasmin. Almost, 150 mutations of ATP7B have been identified lead to cause Wilson's disease having symptoms of cancers, loss of memory and postural instability. In this research article, 3D structure of ATP7B was predicted by using comparative modelling approaches. The predicted structures were evaluated by utilizing numerous evaluation tools and 98.50% of overall quality factor was observed for the final selected structure. ATOX1 was predicted as the interacting partner of ATP7B and molecular docking analyses of ATP7B and ATOX1 were conducted by using PatchDock. The least global energy of -35.45 Kcal/mol was observed having the interacting residues in the binding pocket. The reported interacting residues may help to target the specific drug development against ATP7B. This research article can be a major initiative to predict the therapeutic drug targets against Wilson’s disease.
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