The isolation of β‐glucosidase from Hevea brasiliensis (Hbglu) seeds was investigated and a homology model was built on the MODELLER software to understand the structure feature. The quality of the model was evaluated on PROCHEK. The refined model was used for molecular docking on AutoDock 4.2 to determine the substrate‐ binding sites and potential substrates based on their calculated binding affinities. The substrate specificity of Hbglu was verified through the kinetic measurement of hydrolytic activities. Molecular dynamic simulations of cyanogenic β‐glucosidase and ligand‐bound complex showed that the free energy (ΔG) for the binding of p‐nitrophenyl‐β‐D‐glucopyranoside and daidzein‐7‐O‐β‐D‐glucoside were −8.6 and −7.92 kcal/mol, respectively. Thus, daidzein‐7‐O‐β‐D‐glucoside is a potential substrate. Future studies on the physicochemical properties and catalytic mechanisms will provide information on the molecular biological properties of Hbglu.

中文翻译：

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巴西橡胶树种子中的β-葡萄糖苷酶：纯化，同源性建模以及对底物结合模型的见解。

巴西橡胶树中β-葡萄糖苷酶的分离（Hbglu）种子进行了调查，并在MODELLER软件上建立了同源性模型以了解其结构特征。在PROCHEK上评估了模型的质量。改进后的模型用于在AutoDock 4.2上进行分子对接，根据计算出的结合亲和力确定底物结合位点和潜在底物。Hbglu的底物特异性通过水解活性的动力学测量得到验证。氰化β-葡萄糖苷酶和配体结​​合的复合物的分子动力学模拟表明，对硝基苯基-β-D-葡萄糖吡喃糖苷和黄豆苷元-7-O-β-D-葡萄糖苷结合的自由能（ΔG）为-8.6和。 -7.92 kcal / mol。因此，大豆苷元-7-O-β-D-葡萄糖苷是潜在的底物。