烷醇和烷硫醇麻醉作用强度的定量构效关系

Quantitative Structure Activity Relationship(QSAR) Analysis on Anesthetic Potency of Alkanol and Alkanthiol Derivatives

在B3LYP/6-311+G**水平上优化了23种烷醇和烷硫醇的结构,并进行了频率计算。用启发式方法得到的4参数pMAC模型Y=(0.005 56±0.000 20)X_1+(1.095 6±0.049 65)X_2+(18.122±1.509 0)X_3-(10.609±1.302 1)X_4+(11.368±1.290 1)和Y=(0.005 72±0.000 21)X_1+(1.159 1±0.053 84)X_2+(19.857±1.687 5)X_3-(7.018 2±0.901 70)X_5+(0.145 08±0.166 23)(X_1、X_2、X_3、X_4和X_5分别为RoE、lgP、Qmin、BO-Hmax和NC-Hmin)对训练集和测试集的pMAC预测值能较好地符合实验值,其预测结果优于偏最小二乘法。

Structures of 23 alkanol and alkanethiol derivatives were optimized at the level of B3LYP/6-311 ＋G＊＊. Frequency calculation was also performed to prepare for thermodynamic descriptors. The 4-parameter models Y=（0.005 56±0.000 20）X_1＋（1.095 6±0.049 65）X_2＋（18.122±1.509 0）X_3-（10.609±1.302 1）X_4＋（11.368±1.290 1）and Y=（0.005 72±0.000 21）X_1＋（1.159 1±0.053 84）X_2＋（19.857±1.687 5）X_3-（7.018 2±0.901 70）X_5＋（0.145 08±0.166 23）（X_1、X_2、X_3、X_4X5 are RoE, lg P, Qmax, BO-Hmax, and NC-Hm, respectively）were proved to be more robust and could get more accurate prediction results than PLS method.