取代异噻唑啉酮类化合物抗菌活性的定量构效关系研究QSAR Studie of Antibacterial Activity of Isothiazolone Derivatives
毛雅嫔,吴晓静,夏树伟,于良民
摘要(Abstract)：
用密度泛函理论(DFT)和逐步回归分析方法对具有抗菌活性的18种新合成的取代异噻唑啉酮类化合物进行了定量构效关系(QSAR)研究。在B3LYP/6-31G(d,p)水平上,对异噻唑啉酮类化合物进行了构型全优化,并提取部分量子化学参数,通过逐步多元回归分析,筛选了影响抗菌活性的主要因素,建立了定量构效关系方程。结果表明,C(5)的亲核电子密度fCN(5)与S(1)-N(2)的键级BS(1)-N(2),是影响异噻唑啉酮类化合物抗大肠杆菌活性的主要因素,所得QSAR模型对该类化合物抗菌活性有较好的预测效果。
关键词(KeyWords)： 异噻唑啉酮;抗菌活性;大肠杆菌;密度泛函(DFT);定量构效关系(QSAR)
基金项目(Foundation): 国家自然科学基金项目(20677053)资助
作者(Author): 毛雅嫔,吴晓静,夏树伟,于良民
DOI: 10.16441/j.cnki.hdxb.2011.12.013
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