An application of QSRR approach and multiple linear regression method for lipophilicity assessment of flavonoids.

Chemical Fractionation / instrumentation Chromatography, High Pressure Liquid / instrumentation Chromatography, Reverse-Phase / instrumentation Flavonoids / chemistry Hydrophobic and Hydrophilic Interactions Linear Models Multivariate Analysis Quantitative Structure-Activity Relationship Regression Analysis
3D-MoRSE Lipophilicity Multilinear Regression (MLR) Quantitative Structure–Retention Relationships (QSRR) Radial Distribution Function (RDF)

Journal

Journal of pharmaceutical and biomedical analysis
ISSN: 1873-264X
Titre abrégé: J Pharm Biomed Anal
Pays: England
ID NLM: 8309336

Informations de publication

Date de publication:
05 Feb 2019
Historique:
received: 28 07 2018
revised: 21 10 2018
accepted: 10 11 2018
pubmed: 27 11 2018
medline: 9 4 2019
entrez: 27 11 2018
Statut: ppublish

Résumé

The analysis of quantitative structure-retention relationships (QSRR) is useful tool for assessment of compound's lipophilicity/hydrophobicity due to similarity between its retention in chromatographic system and ability to permeation through biological membranes. The main goal of this study was to compare usefulness of two reversed-phase chromatographic columns (Synergy POLAR and Synergy-FUSION) for lipophilicity assessment of 30 structurally diverse flavonoids using the QSRR approach and multiple linear regression method. The developed MLR models included the mechanistically interpretable geometrical descriptors: 3D Molecule Representation of Structure based on Electron diffraction (3D-MoRSE) and Radial Distribution Function (RDF). Both models were evaluated by the internal and external validation and selected descriptors were further interpreted. According to obtained results the FUSION-RP column can be recommended to log k

Identifiants

DOI: 10.1016/j.jpba.2018.11.024 PMID: 30476861
pubmed: 30476861
pii: S0731-7085(18)31678-9
doi: 10.1016/j.jpba.2018.11.024
pii:
doi:

Substances chimiques

Flavonoids 0

Types de publication

Comparative Study Evaluation Study Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

681-689

Informations de copyright

Copyright © 2018 Elsevier B.V. All rights reserved.

Auteurs

Mariusz Zapadka (M)

Department of Inorganic and Analytical Chemistry, Faculty of Pharmacy, Ludwik Rydygier Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Torun, Jurasza 2, 85-089, Bydgoszcz, Poland. Electronic address: mariusz.zapadka@cm.umk.pl.

Mateusz Kaczmarek (M)

Department of Biopharmacy, Faculty of Pharmacy, Ludwik Rydygier Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Torun, Jurasza 2, 85-089, Bydgoszcz, Poland.

Bogumiła Kupcewicz (B)

Department of Inorganic and Analytical Chemistry, Faculty of Pharmacy, Ludwik Rydygier Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Torun, Jurasza 2, 85-089, Bydgoszcz, Poland.

Przemysław Dekowski (P)

Faculty of Mathematics and Computer Science, Nicolaus Copernicus University, Chopina 12/18, 87-100 Toruń, Poland.

Agata Walkowiak (A)

Department of Inorganic and Analytical Chemistry, Faculty of Pharmacy, Ludwik Rydygier Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Torun, Jurasza 2, 85-089, Bydgoszcz, Poland.

Adam Kokotkiewicz (A)

Department of Pharmacognosy, Faculty of Pharmacy, Medical University of Gdańsk, J. Hallera 107, 80-416 Gdańsk, Poland.

Maria Łuczkiewicz (M)

Department of Pharmacognosy, Faculty of Pharmacy, Medical University of Gdańsk, J. Hallera 107, 80-416 Gdańsk, Poland.

Adam Buciński (A)

Department of Biopharmacy, Faculty of Pharmacy, Ludwik Rydygier Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Torun, Jurasza 2, 85-089, Bydgoszcz, Poland.

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Classifications MeSH

questionsmedicales.fr › Techniques d'investigation › Techniques de chimie analytique › Fractionnement chimique › An application of QSRR approach and multiple...
questionsmedicales.fr › Techniques d'investigation › Techniques de chimie analytique › Chromatographie › Chromatographie en phase liquide › Chromatographie en phase liquide à haute performance › An application of QSRR approach and multiple...
questionsmedicales.fr › Techniques d'investigation › Techniques de chimie analytique › Chromatographie › Chromatographie en phase liquide › Chromatographie en phase inverse › An application of QSRR approach and multiple...
questionsmedicales.fr › Composés hétérocycliques › Composés hétérocycliques à cycles fusionnés › Composés hétérobicycliques › Benzopyranes › 4H-1-Benzopyran-4-ones › Flavonoïdes › An application of QSRR approach and multiple...
questionsmedicales.fr › Phénomènes chimiques › Interactions hydrophobes et hydrophiles › An application of QSRR approach and multiple...
questionsmedicales.fr › Environnement et santé publique › Santé publique › Méthodes épidémiologiques › Statistiques comme sujet › Analyse de régression › Modèles linéaires › An application of QSRR approach and multiple...
questionsmedicales.fr › Environnement et santé publique › Santé publique › Méthodes épidémiologiques › Statistiques comme sujet › Analyse de variance › Analyse multifactorielle › An application of QSRR approach and multiple...
questionsmedicales.fr › Phénomènes physiologiques › Phénomènes pharmacologiques et toxicologiques › Phénomènes pharmacologiques › Relation structure-activité › Relation quantitative structure-activité › An application of QSRR approach and multiple...
questionsmedicales.fr › Environnement et santé publique › Santé publique › Méthodes épidémiologiques › Statistiques comme sujet › Analyse de régression › An application of QSRR approach and multiple...