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Enantioseparation, quantification, molecular docking and molecular dynamics study of five β-adrenergic blockers on Lux-Cellulose-2 column
Enantioseparation of five β-adrenergic blockers was studied using two mobile phases on a cellulose tris(3‐chloro‐4‐methylphenylcarbamate) (Lux-Cellulose-2) chiral column in normal phase mode. The first mobile phase composed of n-hexane: ethanol: diethylamine 60: 40: 0.1 by volume has successfully re...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer International Publishing
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10018884/ https://www.ncbi.nlm.nih.gov/pubmed/36927568 http://dx.doi.org/10.1186/s13065-023-00925-2 |
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author | Saleh, Ola Ahmed Badawey, Amr Mohamed Aboul-Enein, Hassan Y. Fouad, Marwa Ahmed |
author_facet | Saleh, Ola Ahmed Badawey, Amr Mohamed Aboul-Enein, Hassan Y. Fouad, Marwa Ahmed |
author_sort | Saleh, Ola Ahmed |
collection | PubMed |
description | Enantioseparation of five β-adrenergic blockers was studied using two mobile phases on a cellulose tris(3‐chloro‐4‐methylphenylcarbamate) (Lux-Cellulose-2) chiral column in normal phase mode. The first mobile phase composed of n-hexane: ethanol: diethylamine 60: 40: 0.1 by volume has successfully resolved the chromatographic peaks of three pairs of β-adrenergic blockers namely, bisoprolol, carvedilol and atenolol. A mixture of n-hexane: ethanol: diethyl amine 75: 25: 0.1 by volume was used as the second mobile phase to separate the four pairs of enantiomers, metoprolol, carvedilol, nebivolol and atenolol with high resolution values. The mobile phases were pumped at a flow rate 1 mL/min with column temperature 25 °C using a UV detector at 230 nm. Molecular docking simulations of the five pairs of enantiomers was carried out in the cavities of the chiral stationary phase to gain a better understanding of the interaction between analyte enantiomers and chiral stationary phase and to better understand the mechanism of chiral recognition. According to the results, hydrogen bond interactions and π-π- interactions were the main types of interaction involved in the chiral recognition. Molecular dynamics simulation was performed to investigate the solvent effect on the interaction of the five pair of enantiomers in the chiral stationary phase cavity under dynamic conditions. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s13065-023-00925-2. |
format | Online Article Text |
id | pubmed-10018884 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Springer International Publishing |
record_format | MEDLINE/PubMed |
spelling | pubmed-100188842023-03-17 Enantioseparation, quantification, molecular docking and molecular dynamics study of five β-adrenergic blockers on Lux-Cellulose-2 column Saleh, Ola Ahmed Badawey, Amr Mohamed Aboul-Enein, Hassan Y. Fouad, Marwa Ahmed BMC Chem Research Enantioseparation of five β-adrenergic blockers was studied using two mobile phases on a cellulose tris(3‐chloro‐4‐methylphenylcarbamate) (Lux-Cellulose-2) chiral column in normal phase mode. The first mobile phase composed of n-hexane: ethanol: diethylamine 60: 40: 0.1 by volume has successfully resolved the chromatographic peaks of three pairs of β-adrenergic blockers namely, bisoprolol, carvedilol and atenolol. A mixture of n-hexane: ethanol: diethyl amine 75: 25: 0.1 by volume was used as the second mobile phase to separate the four pairs of enantiomers, metoprolol, carvedilol, nebivolol and atenolol with high resolution values. The mobile phases were pumped at a flow rate 1 mL/min with column temperature 25 °C using a UV detector at 230 nm. Molecular docking simulations of the five pairs of enantiomers was carried out in the cavities of the chiral stationary phase to gain a better understanding of the interaction between analyte enantiomers and chiral stationary phase and to better understand the mechanism of chiral recognition. According to the results, hydrogen bond interactions and π-π- interactions were the main types of interaction involved in the chiral recognition. Molecular dynamics simulation was performed to investigate the solvent effect on the interaction of the five pair of enantiomers in the chiral stationary phase cavity under dynamic conditions. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s13065-023-00925-2. Springer International Publishing 2023-03-16 /pmc/articles/PMC10018884/ /pubmed/36927568 http://dx.doi.org/10.1186/s13065-023-00925-2 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/ (https://creativecommons.org/publicdomain/zero/1.0/) ) applies to the data made available in this article, unless otherwise stated in a credit line to the data. |
spellingShingle | Research Saleh, Ola Ahmed Badawey, Amr Mohamed Aboul-Enein, Hassan Y. Fouad, Marwa Ahmed Enantioseparation, quantification, molecular docking and molecular dynamics study of five β-adrenergic blockers on Lux-Cellulose-2 column |
title | Enantioseparation, quantification, molecular docking and molecular dynamics study of five β-adrenergic blockers on Lux-Cellulose-2 column |
title_full | Enantioseparation, quantification, molecular docking and molecular dynamics study of five β-adrenergic blockers on Lux-Cellulose-2 column |
title_fullStr | Enantioseparation, quantification, molecular docking and molecular dynamics study of five β-adrenergic blockers on Lux-Cellulose-2 column |
title_full_unstemmed | Enantioseparation, quantification, molecular docking and molecular dynamics study of five β-adrenergic blockers on Lux-Cellulose-2 column |
title_short | Enantioseparation, quantification, molecular docking and molecular dynamics study of five β-adrenergic blockers on Lux-Cellulose-2 column |
title_sort | enantioseparation, quantification, molecular docking and molecular dynamics study of five β-adrenergic blockers on lux-cellulose-2 column |
topic | Research |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10018884/ https://www.ncbi.nlm.nih.gov/pubmed/36927568 http://dx.doi.org/10.1186/s13065-023-00925-2 |
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