Wang P, Xu X, Liao S, Song J, Fan G, Chen S, Wang Z
a College of Forestry, Jiangxi Agricultural University, Camphor Tree Engineering and Technology Research Center of State Forestry Administration and Jiangxi Province , Nanchang , China.
b Department of Chemistry and Biochemistry , University of Michigan-Flint , Flint , MI , USA.
SAR QSAR Environ Res. 2017 Apr;28(4):341-353. doi: 10.1080/1062936X.2017.1320585.
A quantitative structure-activity relationship (QSAR) study on 43 amide repellents was carried out by the heuristic method in order to reveal the correlations between molecular parameters of these amides and their repellency against Aedes aegypti. Sketches and optimizations of molecular structures were achieved by the Gaussian software package. Generation and screening of molecular parameters were accomplished using CODESSA 2.7.10 software. The leave-one-out method was applied for the model validation. The results showed that a four-descriptor QSAR model with r of 0.897 was obtained. The average r values of the training set and test set of the QSAR model were 0.901 and 0.863, respectively, which suggested that the stability and predictability of the model were confirmed. Analysis of the implications of the descriptors that constitute the QSAR model indicated that all the descriptors were related to the charge distribution over the molecule and affect the dipole moment of the repellents.
为了揭示这些酰胺的分子参数与其对埃及伊蚊驱避性之间的相关性，采用启发式方法对43种酰胺类驱避剂进行了定量构效关系（QSAR）研究。分子结构的绘制和优化通过高斯软件包完成。分子参数的生成和筛选使用CODESSA 2.7.10软件完成。采用留一法进行模型验证。结果表明，获得了一个四描述符QSAR模型，其r值为0.897。QSAR模型训练集和测试集的平均r值分别为0.901和0.863，这表明该模型的稳定性和可预测性得到了证实。对构成QSAR模型的描述符的影响分析表明，所有描述符都与分子上的电荷分布有关，并影响驱避剂的偶极矩。
