三唑类杀菌剂对金黄色葡萄球菌抑菌活性QSAR研究

基于拓扑方法计算了13种3-取代硫基-5-（2-羟基苯基）-4H-1，2，4-三唑类杀菌剂的电性距离矢量（Mk）。通过最佳变量子集回归建立其对金黄色葡萄球菌（Sa）的抑菌活性（Sm）与Mk的最佳二元数学模型（QSAR），其判定系数（R^2）及逐一剔除法的交叉验证相关系数（Rcy^2）分别为0．878、0．791。经Rcv^2、F、FIT、AIC等检验，该模型具有良好的稳健性及预测能力。根据进入此模型的M78、M81可知，影响三唑类杀菌剂抑菌活性的主要因素是分子的二维结构特征-OH、-SH、-O-、-S-、-X等结构碎片。结果表明，电性距离矢量对三唑类杀菌剂抑菌活性的表征是合理有效的。

Analysis of the AntibacterialActivity of Triazole Fungicides to Staphylococcus aureus Using QSAR Method

The electronegativity distance vector （Mx） of 13 3 -Substituted sulfur- 5 - （2 -hydroxyl -phenyl） - 4H -1,2,4 -triazole compounds were calculated by topological method. The quantitative structure -activity relationships （QSAR） was established by using leaps - and - bounds regression analysis for the antibacterial activities （ Sm ） of these compounds to Staphylococcus aureus （Sa） along with the Mk. The traditional correlation coefficient （R2） and the cross - validation correlation coefficient （R2cv） of leave - one - out （LOO） were 0. 878 and 0. 791, respectively. The QSAR models had both favorable estimation stability and good prediction capability by Rcv^2, F, FIT, AIC tests. M78, M81 in the model showed that the main factor to affect the antibacterial activity of triazole fungicides was a two - dimensional structural characteristics of the molecular - OH, - SH, - O -, - S -, - X structure fragments. It was showed that the electronegativity distance vector is reasonable and effective characterization of the antibacterial activity of triazole fungicides.