摘要
基于拓扑理论计算了12种2,5-二取代-1-杂-3,4-二唑的电性距离矢量(Mk)。通过最佳变量子集回归建立了这12种化合物对白色念珠菌、大肠杆菌、金黄色葡萄球菌等抑菌活性(HJ:Hma、Hec和Hsa)的QSAR模型。对于Hma、Hec和Hsa等QSAR模型的相关系数(R2)和逐一剔除法交叉验证系数R2cv依次为0.977和0.957、0.877和0.761、0.897和0.809。通过R2、R2adj、R2cv、AIC、FIT等检验,上述模型具有令人满意的稳健性和预测能力。结果显示氢键、配位键、疏水性和亲水性直接影响这些化合物的生物活性。
The electronegativity distance vector（Mk） of 12 kinds of 2,5-disubstituted-1-hetero-3,4-diazoles were calculated by topological method.The quantitative structure-activity relationships（QSAR） was established by using leaps-and-bounds regression analysis for the antibacterial activities（HJ： Hma,Hec and Hsa） of these compounds to Monilia albican,Escherichia coli and Staphylococcus aureus along with the Mk.The correlation coefficients（R2） and the leave-one-out（LOO） cross validation R2cv for the Hma,Hec and Hsa QSAR models were 0.977 and 0.957;0.877 and 0.761;0.897 and 0.809,respectively.The QSAR models have both favorable estimation stability and good prediction capability by R2,R2adj,R2cv,AIC,FIT tests.The results indicated that the hydrogen-bond,coordination bond,hydrophobicity and hydrophilicity are main factors which can affect their bioactivities directly.
出处
《化学通报》
CAS
CSCD
北大核心
2012年第10期925-929,共5页
Chemistry
基金
国家自然科学基金项目(21075138)
江苏省高校自然科学基金项目(08KJD610003)
徐州市科技局基金项目(XZZD1104)
贾汪科技局基金项目(XM10A05)等资助
