| 取代异噻唑啉酮类化合物抗菌活性的定量构效关系研究 |
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| 引用本文： | 毛雅嫔,吴晓静,夏树伟,于良民.取代异噻唑啉酮类化合物抗菌活性的定量构效关系研究[J].中国海洋大学学报(自然科学版),2011,41(12):75-80. |
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| 作者姓名： | 毛雅嫔 吴晓静 夏树伟 于良民 |
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| 作者单位： | 中国海洋大学海洋化学理论与工程技术教育部重点实验室,山东青岛,266100 |
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| 基金项目： | 国家自然科学基金项目(20677053)资助 |
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| 摘 要： | 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。
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| 关 键 词： | 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) |
QSAR Studie of Antibacterial Activity of Isothiazolone Derivatives |
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| MAO Ya-Pin,WU Xiao-Jing,XIA Shu-Wei,YU Liang-Min.QSAR Studie of Antibacterial Activity of Isothiazolone Derivatives[J].Periodical of Ocean University of China,2011,41(12):75-80. |
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| Authors: | MAO Ya-Pin WU Xiao-Jing XIA Shu-Wei YU Liang-Min |
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| Institution: | MAO Ya-Pin,WU Xiao-Jing,XIA Shu-Wei,YU Liang-Min(The Key Laboratory of Marine Chemistry Theory and Technology,Ministry of Education,Ocean University of China,Qingdao 266100,China) |
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| Abstract: | The relationship between structure and antibacterial activity of 18 isothiazolone derivatives was studied by density functional theory(DFT) at the B3LYP/6-31G(d,p) basis set and stepwise multiple linear regression analysis(SMLR) method.The main independent factors which affected the activity of the compounds were determined by stepwise regression analysis,then a QSAR model was established.The result suggested that the nucleophilic frontier electron density of C(5) atom(fNC(5)),the bond order of S(1)-N(2)(BS... |
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| Keywords: | isothiazolone antibacterial activity E coil density functional theory(DFT) quantitative structure activity relationship(QSAR) |
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