| 新型四氢萘类抗真菌化合物的三维定量构效关系研究 |
| 投稿时间：2007-03-22 点此下载全文 |
| 引用本文：姚斌,陈军,周有骏,吕加国,朱驹,蒋庆锋,李耀武,郑灿辉.新型四氢萘类抗真菌化合物的三维定量构效关系研究[J].药学实践杂志,2007,(4):210~214,234 |
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| 基金项目:国家自然科学基金(No.30572257) |
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| 中文摘要:采用比较分子力场分析法（CoMFA）和比较分子相似性指数分析法（CoMSIA）,系统研究了49个新型四氢萘类化合物抗真菌活性的三维定量构效关系。在CoMFA研究中,考察了网格点步长对统计结果的影响。在CoMSIA研究中,研究了各种分子场组合、网格点步长和衰减因子对模型统计结果的影响,发现立体场、静电场、疏水场和氢键受体场的组合可得到最佳模型。所建立的CoMFA和CoMSIA模型的交叉相关系数q2值分别为0.618和0.613,均具有较强的预测能力。利用CoMFA和CoMSIA模型的三维等值线图直观地解释了化合物的构效关系,阐明了化合物结构中苯环和氨基上各位置取代基对抗真菌活性的影响,为进一步结构优化提供了重要依据。 |
| 中文关键词:抗真菌 四氢萘类化合物 比较分子力场分析法 比较分子相似性指数分析法 三维定量构效关系 |
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| 3D-QSAR study of a series of novel tetralin antifungai compounds |
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| Abstract:Using comparative molecular field analysis（CoMFA）and comparative molecular similarity indices analysis（CoM- SIA）,three dimensional structure-activity relationship（3D-QSAR）has been studied on a series of novel tetralin antifungal com- pounds.Variation of grid spacing was used during the optimization of the CoMFA model.For the CoMSIA study,the influence of the combination of different field types was evaluated and the best combination was considered to be of steric,electrostatic,hydrophobic and H-bonding acceptor fields.Variation of grid spacing and attenuation factor was used to get the best CoMSIA model.The resulting CoMFA and CoMSIA models had a cross validated coeffiecient q2 of 0.618 and 0.613 respectively,which showed strong predictive abil- ity on both test set and training set.The 3D contour maps of CoMFA and CoMSIA provided smooth and interpretable explanation of the structure antifungal activity relationship for the compounds,which will guide the design of novel antifungal compounds with relatively high activity. |
| keywords:antifungal tetralin compounds CoMFA CoMSIA 3D-QSAR |
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