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Volume 25 Issue 4
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Article Navigation >  Journal of Pharmaceutical Practice and Service  > 2007  >  (4): 210-214,234

YAO Bin, CHEN Jun, ZHOU You-jun, LV Jia-guo, ZHU Jü, JIANG Qing-feng, LI Yao-wu,, ZHENG Can-hui. 3D-QSAR study of a series of novel tetralin antifungai compounds[J]. Journal of Pharmaceutical Practice and Service, 2007, (4): 210-214,234.
Citation: YAO Bin, CHEN Jun, ZHOU You-jun, LV Jia-guo, ZHU Jü, JIANG Qing-feng, LI Yao-wu,, ZHENG Can-hui. 3D-QSAR study of a series of novel tetralin antifungai compounds[J]. Journal of Pharmaceutical Practice and Service, 2007, (4): 210-214,234.
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3D-QSAR study of a series of novel tetralin antifungai compounds

  • School of Pharmacy,Second Military Medicial University,Shanghai 200433,China

  • Received Date: 2007-03-22
  • 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.
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3D-QSAR study of a series of novel tetralin antifungai compounds

  • School of Pharmacy,Second Military Medicial University,Shanghai 200433,China
  • Received Date: 2007-03-22

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.

YAO Bin, CHEN Jun, ZHOU You-jun, LV Jia-guo, ZHU Jü, JIANG Qing-feng, LI Yao-wu,, ZHENG Can-hui. 3D-QSAR study of a series of novel tetralin antifungai compounds[J]. Journal of Pharmaceutical Practice and Service, 2007, (4): 210-214,234.
Citation: YAO Bin, CHEN Jun, ZHOU You-jun, LV Jia-guo, ZHU Jü, JIANG Qing-feng, LI Yao-wu,, ZHENG Can-hui. 3D-QSAR study of a series of novel tetralin antifungai compounds[J]. Journal of Pharmaceutical Practice and Service, 2007, (4): 210-214,234.
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