Xiao-hong Li, Xian-zhou Zhang, Xin-lu Cheng, Xiang-dong Yang, Zun-lue Zhu. Application of PCA and HCA to the Structure-Activity Relationship Study of Fluoroquinolones[J]. Chinese Journal of Chemical Physics , 2006, 19(2): 143-148. doi: 10.1360/cjcp2006.19(2).143.6
Citation: Xiao-hong Li, Xian-zhou Zhang, Xin-lu Cheng, Xiang-dong Yang, Zun-lue Zhu. Application of PCA and HCA to the Structure-Activity Relationship Study of Fluoroquinolones[J]. Chinese Journal of Chemical Physics , 2006, 19(2): 143-148. doi: 10.1360/cjcp2006.19(2).143.6

Application of PCA and HCA to the Structure-Activity Relationship Study of Fluoroquinolones

doi: 10.1360/cjcp2006.19(2).143.6
Funds:  the National Nature Science Foundation of China and China Academy of Engineering Physics (No. 10376021) and Provincial National Science Foundation of He'nan (No. 2004601107).
  • Density functional theory (DFT) was used to calculate molecular descriptors (properties) for 12 fluoro-quinolone with anti-S.pneumoniae activity. Principal component analysis (PCA) and hierarchical cluster analysis (HCA) were employed to reduce dimensionality and investigate in which variables should be more effective for classifying fluoroquinolones according to their degree of an-S.pneumoniae activity. The PCA results showed that the variables ELUMO, Q3, Q5, QA, logP, MR, VOL and △EHL of these compounds were responsible for the anti-S.pneumoniae activity. The HCA results were similar to those obtained with PCA.The methodologies of PCA and HCA provide a reliable rule for classifying new fluoroquinolones with antiS.pneumoniae activity. By using the chemometric results, 6 synthetic compounds were analyzed through the PCA and HCA and two of them are proposed as active molecules with anti-S.pneumoniae, which is consistent with the results of clinic experiments.
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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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Application of PCA and HCA to the Structure-Activity Relationship Study of Fluoroquinolones

doi: 10.1360/cjcp2006.19(2).143.6
Funds:  the National Nature Science Foundation of China and China Academy of Engineering Physics (No. 10376021) and Provincial National Science Foundation of He'nan (No. 2004601107).

Abstract: Density functional theory (DFT) was used to calculate molecular descriptors (properties) for 12 fluoro-quinolone with anti-S.pneumoniae activity. Principal component analysis (PCA) and hierarchical cluster analysis (HCA) were employed to reduce dimensionality and investigate in which variables should be more effective for classifying fluoroquinolones according to their degree of an-S.pneumoniae activity. The PCA results showed that the variables ELUMO, Q3, Q5, QA, logP, MR, VOL and △EHL of these compounds were responsible for the anti-S.pneumoniae activity. The HCA results were similar to those obtained with PCA.The methodologies of PCA and HCA provide a reliable rule for classifying new fluoroquinolones with antiS.pneumoniae activity. By using the chemometric results, 6 synthetic compounds were analyzed through the PCA and HCA and two of them are proposed as active molecules with anti-S.pneumoniae, which is consistent with the results of clinic experiments.

Xiao-hong Li, Xian-zhou Zhang, Xin-lu Cheng, Xiang-dong Yang, Zun-lue Zhu. Application of PCA and HCA to the Structure-Activity Relationship Study of Fluoroquinolones[J]. Chinese Journal of Chemical Physics , 2006, 19(2): 143-148. doi: 10.1360/cjcp2006.19(2).143.6
Citation: Xiao-hong Li, Xian-zhou Zhang, Xin-lu Cheng, Xiang-dong Yang, Zun-lue Zhu. Application of PCA and HCA to the Structure-Activity Relationship Study of Fluoroquinolones[J]. Chinese Journal of Chemical Physics , 2006, 19(2): 143-148. doi: 10.1360/cjcp2006.19(2).143.6

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