Neuraminidase (NA) is one of the particular potential targets for novel antiviral therapy. In this work, a series of neuraminidase inhibitors with the cyclohexene scaffold were studied based upon the combination of 3D-QSAR, molecular docking, and molecular dynamics techniques. The results indicate that the built 3D-QSAR models yield reliable statistical information: the correlation coefficient (r²) and cross-validation coefficient (q²) of CoMFA (comparative molecular field analysis) are 0.992 and 0.819; the r² and q² of CoMSIA (comparative molecular similarity analysis) are 0.992 and 0.863, respectively. Molecular docking and MD simulations were conducted to confirm the detailed binding mode of enzyme-inhibitor system. The new NA inhibitors had been designed, synthesized, and their inhibitory activities against group-1 neuraminidase were determined. One agent displayed excellent neuraminidase inhibition, with IC₅₀ value of 39.6 μM against NA, while IC₅₀ value for oseltamivir is 61.1 μM. This compound may be further investigated for the treatment of infection by the new type influenza virus.

神经氨酸酶（NA）是新型抗病毒治疗的特定潜在目标之一。在这项工作中，基于3D-QSAR，分子对接和分子动力学技术的结合，研究了一系列带有环己烯骨架的神经氨酸酶抑制剂。结果表明，所建立的3D-QSAR模型能够提供可靠的统计信息：CoMFA（比较分子场分析）的相关系数（r ²）和交叉验证系数（q ²）分别为0.992和0.819。r ²和q ²CoMSIA（比较分子相似性分析）的分别为0.992和0.863。进行了分子对接和MD模拟，以确认酶抑制剂系统的详细结合模式。设计，合成了新的NA抑制剂，并确定了它们对第1组神经氨酸酶的抑制活性。一种药剂表现出优异的神经氨酸酶抑制，IC ₅₀ 39.6μM针对NA的值，而IC ₅₀为奥司他韦值是61.1μM。可以进一步研究该化合物用于治疗新型流感病毒的感染。