Xiao-hong Li, Rui-zhou Zhang, Xin-lu Cheng, Xiang-dong Yang. Structure-Activity Relationship of Fluoroquinolones Against K:pneumoniae[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 167-172. doi: 10.1360/cjcp2007.20(2).167.6
Citation: Xiao-hong Li, Rui-zhou Zhang, Xin-lu Cheng, Xiang-dong Yang. Structure-Activity Relationship of Fluoroquinolones Against K:pneumoniae[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 167-172. doi: 10.1360/cjcp2007.20(2).167.6

Structure-Activity Relationship of Fluoroquinolones Against K:pneumoniae

doi: 10.1360/cjcp2007.20(2).167.6
Funds:  This work was supported by the National Natural Science Foundation of China (No.10574096).
  • Received Date: 2006-09-05
  • The structure-activity relationship of °uoroquinolones, which show anti-K. pneumoniae activity, was studied by using principal component analysis (PCA) and hierarchical cluster analysis (HCA). The PCA results showed that the lowest unoccupied molecular orbital energy, energy difference between the highest occupied and the lowest unoccupied molecular orbital, dipole moment, net atomic charge on atom I, molecular polarizability, partition coe±cient and molecular refractivity of these compounds are responsible for the separation between high-activity and low-activity groups. The HCA results were similar to those obtained with PCA. By using the chemometric results, four synthetic compounds were analyzed through PCA and HCA, and three of them are proposed as active molecules against K. pneumoniae which is consistent with the results of clinical experiments. The methodologies of PCA and HCA provide a reliable rule for classifying new °uoroquinolones with anti-K. pneumoniae activity.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Structure-Activity Relationship of Fluoroquinolones Against K:pneumoniae

doi: 10.1360/cjcp2007.20(2).167.6
Funds:  This work was supported by the National Natural Science Foundation of China (No.10574096).

Abstract: The structure-activity relationship of °uoroquinolones, which show anti-K. pneumoniae activity, was studied by using principal component analysis (PCA) and hierarchical cluster analysis (HCA). The PCA results showed that the lowest unoccupied molecular orbital energy, energy difference between the highest occupied and the lowest unoccupied molecular orbital, dipole moment, net atomic charge on atom I, molecular polarizability, partition coe±cient and molecular refractivity of these compounds are responsible for the separation between high-activity and low-activity groups. The HCA results were similar to those obtained with PCA. By using the chemometric results, four synthetic compounds were analyzed through PCA and HCA, and three of them are proposed as active molecules against K. pneumoniae which is consistent with the results of clinical experiments. The methodologies of PCA and HCA provide a reliable rule for classifying new °uoroquinolones with anti-K. pneumoniae activity.

Xiao-hong Li, Rui-zhou Zhang, Xin-lu Cheng, Xiang-dong Yang. Structure-Activity Relationship of Fluoroquinolones Against K:pneumoniae[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 167-172. doi: 10.1360/cjcp2007.20(2).167.6
Citation: Xiao-hong Li, Rui-zhou Zhang, Xin-lu Cheng, Xiang-dong Yang. Structure-Activity Relationship of Fluoroquinolones Against K:pneumoniae[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 167-172. doi: 10.1360/cjcp2007.20(2).167.6

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