化学
数量结构-活动关系
氨基甲酸酯
厕所
结合亲和力
对接(动物)
亲缘关系
适用范围
试验装置
苯衍生物
计算化学
乙酰胆碱酯酶
立体化学
分子
分子模型
酶
有机化学
人工智能
生物化学
计算机科学
化学合成
体外
医学
受体
护理部
作者
Hassan Nour,Oussama Abchir,Salah Belaidi,Samir Chtita
标识
DOI:10.1007/s11224-022-01966-4
摘要
In the current study, we carried out a quantitative structure–activity relationship study of a series of thirty benzene-based carbamate derivatives reported as potential acetylcholinesterase inhibitors (AChEIs) using multiple linear regression method. For modeling, the series of molecules was split into training set and test set. Twenty-four molecules were used as training set to build the quantitative model and the remaining (test set) were used to evaluate the built model performances in terms of the predictive power. The quality of the model was found to be statistically satisfying (R2 = 0.811; R2adj = 0.759; MSE = 0.020; Q2CV = 0.689; Q2CV (rand) = −0.406; R2rand = 0.114). Furthermore, our model exhibited an excellent predictive capability (R2test = 0.824). What is more, the applicability domain has been defined for the built model using Williams plot. Based on the developed model, a series of newer carbamate derivatives were designed and their ADMET properties were predicted using pKCSM online software. Furthermore, molecular docking studies were performed to assess the binding affinities between the designed compounds and AChE enzyme. All designed compounds showed good binding affinities toward the targeted enzyme.
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