Application of Both Cluster and Principal Component Analysis for Evaluation of the Lipophilicity Parameters of Selected Antiandrogen Drugs
The aim of this work was the use of both cluster analysis (CA) and Principal Component Analysis (PCA) for the evaluation of the lipophilicity of selected antiandrogen drugs such as abiraterone, bicalutamide, flutamide, nilutamide, leflunomide, teriflunomide and ailanthone. Lipophilicity is an import...
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MDPI AG
2022-11-01
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| author | Dawid Wardecki Małgorzata Dołowy Katarzyna Bober-Majnusz |
| author_facet | Dawid Wardecki Małgorzata Dołowy Katarzyna Bober-Majnusz |
| author_sort | Dawid Wardecki |
| collection | DOAJ |
| description | The aim of this work was the use of both cluster analysis (CA) and Principal Component Analysis (PCA) for the evaluation of the lipophilicity of selected antiandrogen drugs such as abiraterone, bicalutamide, flutamide, nilutamide, leflunomide, teriflunomide and ailanthone. Lipophilicity is an important physicochemical parameter that is useful in determining the ADMET properties (absorption, distribution, metabolism, elimination and toxicity) of organic compounds that are being considered as potential drugs or drug candidates. Therefore, there is an urgent need to develop rapid, economical and efficient tools like theoretical methods that include CA and PCA analyses for the evaluation of the lipophilic properties of different bioactive compounds such as antiandrogens. In this study, we used both methods for comparison of the physicochemical properties (including lipophilicity) of seven antiandrogens with differ chemical structures. The lipophilicity parameters of the studied compounds were obtained in the form of R<sub>MW</sub> by using a thin-layer chromatographic method (RP-TLC) under different conditions (i.e., various mobile phases composed of ethanol-water, propan-2-ol-water and acetonitrile-water and chromatographic plates RP2F<sub>254</sub>, RP18F<sub>254</sub> and RP18WF<sub>254</sub>), as well as logP values predicted using calculation methods (AlogPs, AClogP, AlogP, MlogP, xlogP2 and xlogP3). The CA and PCA analyses allowed the comparison of the examined compounds based on their lipophilicity parameters determined using RP-TLC and calculated logP values. Our study confirms the utility of both statistical methods (i.e., CA and PCA) to evaluate the lipophilicity of bioactive compounds belonging to the class of antiandrogen drugs. |
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| format | Article |
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| institution | Directory Open Access Journal |
| issn | 2673-9992 |
| language | English |
| last_indexed | 2024-03-11T06:06:16Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Medical Sciences Forum |
| spelling | doaj.art-7ea934bfc21948e1acc8153640c788bf2023-11-17T12:56:57ZengMDPI AGMedical Sciences Forum2673-99922022-11-011411810.3390/ECMC2022-13262Application of Both Cluster and Principal Component Analysis for Evaluation of the Lipophilicity Parameters of Selected Antiandrogen DrugsDawid Wardecki0Małgorzata Dołowy1Katarzyna Bober-Majnusz2Faculty of Pharmaceutical Sciences in Sosnowiec, Doctoral School of the Medical University of Silesia in Katowice, 41-200 Sosnowiec, PolandDepartment of Analytical Chemistry, Faculty of Pharmaceutical Sciences in Sosnowiec, Medical University of Silesia in Katowice, 41-200 Sosnowiec, PolandDepartment of Analytical Chemistry, Faculty of Pharmaceutical Sciences in Sosnowiec, Medical University of Silesia in Katowice, 41-200 Sosnowiec, PolandThe aim of this work was the use of both cluster analysis (CA) and Principal Component Analysis (PCA) for the evaluation of the lipophilicity of selected antiandrogen drugs such as abiraterone, bicalutamide, flutamide, nilutamide, leflunomide, teriflunomide and ailanthone. Lipophilicity is an important physicochemical parameter that is useful in determining the ADMET properties (absorption, distribution, metabolism, elimination and toxicity) of organic compounds that are being considered as potential drugs or drug candidates. Therefore, there is an urgent need to develop rapid, economical and efficient tools like theoretical methods that include CA and PCA analyses for the evaluation of the lipophilic properties of different bioactive compounds such as antiandrogens. In this study, we used both methods for comparison of the physicochemical properties (including lipophilicity) of seven antiandrogens with differ chemical structures. The lipophilicity parameters of the studied compounds were obtained in the form of R<sub>MW</sub> by using a thin-layer chromatographic method (RP-TLC) under different conditions (i.e., various mobile phases composed of ethanol-water, propan-2-ol-water and acetonitrile-water and chromatographic plates RP2F<sub>254</sub>, RP18F<sub>254</sub> and RP18WF<sub>254</sub>), as well as logP values predicted using calculation methods (AlogPs, AClogP, AlogP, MlogP, xlogP2 and xlogP3). The CA and PCA analyses allowed the comparison of the examined compounds based on their lipophilicity parameters determined using RP-TLC and calculated logP values. Our study confirms the utility of both statistical methods (i.e., CA and PCA) to evaluate the lipophilicity of bioactive compounds belonging to the class of antiandrogen drugs.https://www.mdpi.com/2673-9992/14/1/18cluster analysisprincipal component analysislipophilicityantiandrogen drugs |
| spellingShingle | Dawid Wardecki Małgorzata Dołowy Katarzyna Bober-Majnusz Application of Both Cluster and Principal Component Analysis for Evaluation of the Lipophilicity Parameters of Selected Antiandrogen Drugs Medical Sciences Forum cluster analysis principal component analysis lipophilicity antiandrogen drugs |
| title | Application of Both Cluster and Principal Component Analysis for Evaluation of the Lipophilicity Parameters of Selected Antiandrogen Drugs |
| title_full | Application of Both Cluster and Principal Component Analysis for Evaluation of the Lipophilicity Parameters of Selected Antiandrogen Drugs |
| title_fullStr | Application of Both Cluster and Principal Component Analysis for Evaluation of the Lipophilicity Parameters of Selected Antiandrogen Drugs |
| title_full_unstemmed | Application of Both Cluster and Principal Component Analysis for Evaluation of the Lipophilicity Parameters of Selected Antiandrogen Drugs |
| title_short | Application of Both Cluster and Principal Component Analysis for Evaluation of the Lipophilicity Parameters of Selected Antiandrogen Drugs |
| title_sort | application of both cluster and principal component analysis for evaluation of the lipophilicity parameters of selected antiandrogen drugs |
| topic | cluster analysis principal component analysis lipophilicity antiandrogen drugs |
| url | https://www.mdpi.com/2673-9992/14/1/18 |
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