College of Bioengineering, Chongqing University, Chongqing 400044, China.
J Mol Model. 2010 Dec;16(12):1809-18. doi: 10.1007/s00894-010-0685-9. Epub 2010 Mar 7.
Surflex-Dock was applied to study interactions between 30 thiourea analogs and neuraminidase (NA). The docking results showed that hydrogen bonding and electrostatic interactions were highly correlated with the activities of neuraminidase inhibitors (NIs), followed by hydrophobic and steric factors. Moreover, there was a strong correlation between the predicted binding affinity (total score) and experimental pIC₅₀ (correlation coefficient r = 0.870; P < 0.0001). A three dimensional holographic vector of atomic interaction field (3D-HoVAIF) was employed to construct a QSAR model. The r², q² and r² (test) values of the optimal QSAR model were 0.849, 0.724 and 0.689, respectively. From the QSAR model, it could be seen that electrostatic, hydrophobic and steric interactions were closely related to inhibitory activity, which was consistent with the docking results. Based on the docking and QSAR results, five new compounds with high predicted activities were designed.
Surflex-Dock 被应用于研究 30 种硫脲类似物与神经氨酸酶（NA）之间的相互作用。对接结果表明，氢键和静电相互作用与神经氨酸酶抑制剂（NAIs）的活性高度相关，其次是疏水和空间位阻因素。此外，预测的结合亲和力（总得分）与实验 pIC₅₀之间存在很强的相关性（相关系数 r=0.870；P<0.0001）。采用三维原子相互作用场全息向量（3D-HoVAIF）构建了一个 QSAR 模型。最佳 QSAR 模型的 r²、q² 和 r²（测试）值分别为 0.849、0.724 和 0.689。从 QSAR 模型可以看出，静电、疏水和空间位阻相互作用与抑制活性密切相关，这与对接结果一致。基于对接和 QSAR 结果，设计了五个具有高预测活性的新化合物。
