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Abstract：
Sirex nitobei is an important wood-boring wasp to conifers native to Asia, causing considerable economic and ecological damage. However, the current control means cannot achieve better efficiency, and it is expected to clarify the molecular mechanism of protein-ligand binding for effective pest control. This study analyzed the expression pattern of CSP2 in S. nitobei (SnitCSP2) and its features of binding to the screened ligands using molecular docking and dynamic simulations. The results showed that SnitCSP2 was significantly expressed in female antennae. Molecular docking and dynamic simulations revealed that SnitCSP2 bound better to the host plant volatile (+)-α-pinene and symbiotic fungal volatiles terpene and (-)-globulol than other target ligands. By the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method, the free binding energies of the three complexes were calculated as -44.813 ± 0.189 kJ/mol, -50.446 ± 0.396 kJ/mol, and -56.418 ± 0.368 kJ/mol, and the van der Waals energy was found to contribute significantly to the stability of the complexes. Some key amino acid residues were also identified: VAL13, GLY14, LYS61, MET65, and LYS68 were important for the stable binding of (+)-α-pinene by SnitCSP2, while for terpenes, ILE16, ALA25, TYR26, CYS29, GLU39, THR37, and GLY40 were vital for a stable binding system. We identified three potential ligands and analyzed the interaction patterns of the proteins with them to provide a favorable molecular basis for regulating insect behavioral interactions and developing new pest control strategies.
摘要：
Sirexnitobei是亚洲本土针叶树的一种重要的枯木黄蜂，造成相当大的经济和生态破坏。然而,电流控制装置不能达到更好的效率，并有望阐明蛋白质-配体结合的分子机制，以有效控制害虫。本研究使用分子对接和动态模拟分析了CSP2在S.nitobei（SnitCSP2）中的表达模式及其与所筛选配体的结合特征。结果表明SnitCSP2在雌性触角中显著表达。分子对接和动态模拟表明，SnitCSP2比其他目标配体更好地结合寄主植物挥发性（）-α-pine烯和共生真菌挥发物萜烯和（-）-globulol。通过分子力学泊松-玻尔兹曼表面积(MM-PBSA)方法,三种配合物的自由结合能计算为-44.813±0.189kJ/mol，-50.446±0.396kJ/mol,和-56.418±0.368kJ/mol，并且发现范德华能量对复合物的稳定性有重要贡献。还确定了一些关键的氨基酸残基：VAL13，GLY14，LYS61，MET65和LYS68对于SnitCSP2稳定结合（）-α-pine烯很重要，而对于萜烯，ILE16，ALA25，TYR26，CYS29，GLU39，THR37和GLY40对于稳定的结合系统至关重要。我们确定了三种潜在的配体，并分析了蛋白质与它们的相互作用模式，为调节昆虫行为相互作用和开发新的害虫控制策略提供了有利的分子基础。
