Chemometric Analysis of Some Biologically Active Groups of Drugs on the Basis Chromatographic and Molecular Modeling Data

Author(s): Jolanta Stasiak, Marcin Koba, Tomasz Baczek, Adam Bucinski.

Journal Name: Medicinal Chemistry

Volume 11 , Issue 5 , 2015

Graphical Abstract:


In this work, three different groups of drugs such as 12 analgesic drugs, 11 cardiovascular system drugs and 36 “other” compounds, respectively, were analyzed with cluster analysis (CA), principal component analysis (PCA) and factor analysis (FA) methods. All chemometric analysis were based on the chromatographic parameters (logk and logkw) determined by means of high-performance liquid chromatography (HPLC) and also by molecular modeling descriptors calculated using various computer programs (HyperChem, Dragon, and the VCCLAB). The clustering of compounds were obtained by CA (using various algorithm as e.g. Ward method or unweighted pair-group method using arithmetic averages as well as Euclidean or Manhattan distance), and allowed to build dendrograms linked drugs with similar physicochemical and pharmacological properties were discussed. Moreover, the analysis performed for analyzed groups of compounds with the use of FA or PCA methods indicated that almost all information reached in input chromatographic parameters as well as in molecular modeling descriptors can be explained by first two factors. Additionally, all analyzed drugs were clustered according to their chemical structure and pharmacological activity. Summarized, the performed classification analysis of studied drugs was focused on similarities and differences in methods being used for chemometric analysis as well as focused abilities to drugs classification (clustering) according to their molecular structures and pharmacological activity performed on the basis of chromatographic experimental and molecular modeling data. Thus, the most important application of statistically important molecular descriptors taken from QSRR models to classification analysis allow detailed biological (pharmacological) classification of analyzed drugs.

Keywords: HPLC retention parameters, structural descriptors, CA, PCA, FA.

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Article Details

Year: 2015
Page: [432 - 452]
Pages: 21
DOI: 10.2174/1573406411666150114102926
Price: $58

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