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Selective Hydrolysis of Ovalbumin by Zr-Based Lacunary Polyoxotungstate in Surfactant Solutions
Inorganic Chemistry ( IF 4.6 ) Pub Date : 2024-03-26 , DOI: 10.1021/acs.inorgchem.3c03411 Malihe Babaei Zarch 1 , Maryam Bazargan 1 , Masoud Mirzaei 1
Inorganic Chemistry ( IF 4.6 ) Pub Date : 2024-03-26 , DOI: 10.1021/acs.inorgchem.3c03411 Malihe Babaei Zarch 1 , Maryam Bazargan 1 , Masoud Mirzaei 1
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This study aims to design an artificial metalloprotease based on a Zr-containing polyoxometalate Na8[Zr(W5O18)2] [Zr(W5)2] for the hydrolysis of ovalbumin (OVA) in the presence of different surfactants, which can be used in many areas of the biological and medical sciences, particularly for targeted proteolytic drug design. For this reason, parameters, including the free energy of binding, the chemical nature of amino acid residues, secondary structures, and electrostatic potentials, of Zr(W5)2-OVA and Zr(W5)2-OVA-surfactant were analyzed by molecular docking simulations. The investigations showed that the presence of surfactants decreases the binding affinity of Zr(W5)2 for OVA amino acids, and hydrogen bonds and van der Waals interactions are formed between Zr(W5)2 and OVA amino acids. Additionally, GROMACS further illustrated the significance of SDS and CTAB surfactants in influencing the conformational changes of the OVA that lead to selective protein hydrolysis. In agreement with molecular dynamics simulation results, the experimental analysis showed more protein hydrolysis for the Zr(W5)2-OVA-surfactant systems. For instance, circular dichroism spectroscopy indicated that Zr(W5)2-OVA-CTAB and Zr(W5)2-OVA-TX-100 were more hydrolytically efficient due to the increased level of β-structures rather than α-chains, which showed that surfactants can facilitate the accessibility of Zr(W5)2 to the cleavage sites by inducing partial unfolding of the OVA structure.
中文翻译：
表面活性剂溶液中锆基空位多钨酸盐选择性水解卵清蛋白
本研究旨在设计一种基于含Zr多金属氧酸盐Na 8 [Zr(W 5 O 18 ) 2 ] [Zr(W 5 ) 2 ]的人工金属蛋白酶，用于在不同表面活性剂存在下水解卵清蛋白(OVA)，它可用于生物和医学科学的许多领域，特别是用于靶向蛋白水解药物的设计。为此，对Zr(W 5 ) 2 -OVA和Zr(W 5 ) 2 -OVA-表面活性剂的结合自由能、氨基酸残基的化学性质、二级结构和静电势等参数进行了分析。通过分子对接模拟。研究表明，表面活性剂的存在降低了Zr(W 5 ) 2与OVA氨基酸的结合亲和力，Zr(W 5 ) 2与OVA氨基酸之间形成氢键和范德华相互作用。此外，GROMACS 进一步说明了 SDS 和 CTAB 表面活性剂在影响 OVA 构象变化（导致选择性蛋白质水解）方面的重要性。与分子动力学模拟结果一致，实验分析显示Zr(W 5 ) 2 -OVA-表面活性剂体系的蛋白质水解程度更高。例如，圆二色光谱表明，Zr(W 5 ) 2 -OVA-CTAB和Zr(W 5 ) 2 -OVA-TX-100由于β-结构而不是α-链水平的增加而具有更高的水解效率，这表明表面活性剂可以通过诱导 OVA 结构的部分展开来促进 Zr(W 5 ) 2到达裂解位点。
更新日期：2024-03-26
中文翻译：
表面活性剂溶液中锆基空位多钨酸盐选择性水解卵清蛋白
本研究旨在设计一种基于含Zr多金属氧酸盐Na 8 [Zr(W 5 O 18 ) 2 ] [Zr(W 5 ) 2 ]的人工金属蛋白酶，用于在不同表面活性剂存在下水解卵清蛋白(OVA)，它可用于生物和医学科学的许多领域，特别是用于靶向蛋白水解药物的设计。为此，对Zr(W 5 ) 2 -OVA和Zr(W 5 ) 2 -OVA-表面活性剂的结合自由能、氨基酸残基的化学性质、二级结构和静电势等参数进行了分析。通过分子对接模拟。研究表明，表面活性剂的存在降低了Zr(W 5 ) 2与OVA氨基酸的结合亲和力，Zr(W 5 ) 2与OVA氨基酸之间形成氢键和范德华相互作用。此外，GROMACS 进一步说明了 SDS 和 CTAB 表面活性剂在影响 OVA 构象变化（导致选择性蛋白质水解）方面的重要性。与分子动力学模拟结果一致，实验分析显示Zr(W 5 ) 2 -OVA-表面活性剂体系的蛋白质水解程度更高。例如，圆二色光谱表明，Zr(W 5 ) 2 -OVA-CTAB和Zr(W 5 ) 2 -OVA-TX-100由于β-结构而不是α-链水平的增加而具有更高的水解效率，这表明表面活性剂可以通过诱导 OVA 结构的部分展开来促进 Zr(W 5 ) 2到达裂解位点。
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