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Pharmacological classification of anticancer drugs applying chromatographic retention data and chemometric analysis

Marcin Gackowski, Marcin Koba, Robert Pluskota, Emilia Daghir-Wojtkowiak, Paulina Szatkowska-Wandas, and Stefan Kruszewski

Department of Toxicology and Bromatology, Faculty of Pharmacy, Collegium Medicum of Nicolaus Copernicus University, Bydgoszcz, Poland



Received: 14 April 2020  Accepted: 25 July 2020


The combination of chromatography and chemometrics has been introduced in order to provide information about drug analytes, biological macromolecules, the stationary phase, whose properties are related to molecular pharmacology and rational drug design. In this work a pharmacological classification was made in order to find strategy for predicting an activity of anticancer drugs. Principal Component Analysis (PCA) method has been employed to build some relationship models between the following: lipophilicity parameters of selected antitumor drugs obtained by chromatographic analysis, some molecular modeling descriptors from HyperChem software, lipophilicity parameters calculated by proper program, biological activity, as well as mechanism of actions and therapeutic properties of selected anticancer drugs. The most significant influence on factors value had parameters, which described compounds’ lipophilicity. Important debt on antitumor properties had some other molecular descriptors, which were considered in this paper (e.g. topological, physico-chemical, and energy ones). In addition, distribution of individual drugs on plots determined by two principal components had shown points in good accordance with their chemical structures and cytostatic activity as well as their mechanism of actions and therapeutic properties.

Keywords: Principal component analysis (PCA); Anticancer drugs; Pharmacological classification

Full paper is available at

DOI: 10.1007/s11696-020-01301-3


Chemical Papers 75 (1) 265–278 (2021)

Friday, March 31, 2023

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