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Structure-Activity Relationship of Fluoroquinolones Against K:pneumoniae
Xiao-hong Li* ,Rui-zhou Zhang ,Xin-lu Cheng ,Xiang-dong Yang
Author NameAffiliation
Xiao-hong Li* College of Science, Henan University of Science and Technology, Luoyang 471003, China; Institute of Atom and Molecular Physics, Sichuan University, Chengdu 610065, China 
Rui-zhou Zhang College of Science, Henan University of Science and Technology, Luoyang 471003, China 
Xin-lu Cheng Institute of Atom and Molecular Physics, Sichuan University, Chengdu 610065, China 
Xiang-dong Yang Institute of Atom and Molecular Physics, Sichuan University, Chengdu 610065, China 
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.
Key words:  Structure-activity relationship, DFT, PCA, HCA
FundProject:This work was supported by the National Natural Science Foundation of China (No.10574096).
氟诺喹酮类药物分子抗肺炎克雷伯氏菌的结构活性关系研究
李小红* ,张瑞州 ,程新路 ,杨向东
摘要:
利用主成分分析和分层聚类分析方法研究了具有抗肺炎克雷伯氏菌的氟诺喹酮类药物分子的结构活性关系.主成分分析方法表明变量ELUMO、ΔEHL、μ、Q3、Q5、QA、lgP、MP、MR能够有效地对抗肺炎克雷伯氏菌的氟诺喹酮类药物进行分类.分层聚类方法和主成分分析方法的结果一致.这表明两种方法都能够对新的具有抗肺炎克雷伯氏菌的氟诺喹酮类药物的分类提供一个可信的规律.利用主成分分析法和分层聚类分析法对其他4个氟诺喹酮类药物分子进行分析,结果都表明有三个药物分子具有较强的抗肺炎克雷伯氏菌活性,此结果和临床结果相吻合.
关键词:  结构活性关系,密度泛函理论,主成分分析,分层聚类分析
DOI:10.1360/cjcp2007.20(2).167.6
分类号: