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QSRR modeling of the chromatographic retention behavior of some quinolone and sulfonamide antibacterial agents using firefly algorithm coupled to support vector machine

Quinolone and sulfonamide are two classes of antibacterial agents with an opulent history of medicinal chemistry features that contribute to their bacterial spectrum, efficacy, pharmacokinetics, and adverse effect profiles. The urgent need for their use, combined with the escalating rate of their re...

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Autores principales: Fouad, Marwa A., Serag, Ahmed, Tolba, Enas H., El-Shal, Manal A., El Kerdawy, Ahmed M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9635186/
https://www.ncbi.nlm.nih.gov/pubmed/36329493
http://dx.doi.org/10.1186/s13065-022-00874-2
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author Fouad, Marwa A.
Serag, Ahmed
Tolba, Enas H.
El-Shal, Manal A.
El Kerdawy, Ahmed M.
author_facet Fouad, Marwa A.
Serag, Ahmed
Tolba, Enas H.
El-Shal, Manal A.
El Kerdawy, Ahmed M.
author_sort Fouad, Marwa A.
collection PubMed
description Quinolone and sulfonamide are two classes of antibacterial agents with an opulent history of medicinal chemistry features that contribute to their bacterial spectrum, efficacy, pharmacokinetics, and adverse effect profiles. The urgent need for their use, combined with the escalating rate of their resistance, necessitates the development of suitable analytical methods that accelerate and facilitate their analysis. In this study, the advanced firefly algorithm (FFA) coupled with support vector regression (SVR) was used to select the most significant descriptors and to construct two quantitative structure-retention relationship (QSRR) models using a series of 11 selected quinolone and 13 sulfonamide drugs, respectively, to predict their retention behavior in HPLC. Precisely, the effect of the pH value and acetonitrile composition in the mobile phase on the retention behavior of quinolones and sulfonamides, respectively, were studied. The obtained QSRR models performed well in both internal and external validations, demonstrating their robustness and predictive ability. Y-randomization validation demonstrated that the obtained models did not result by statistical chance. Moreover, the obtained results shed the light on the molecular features that influence the retention behavior of these two classes under the current chromatographic conditions. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s13065-022-00874-2.
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spelling pubmed-96351862022-11-05 QSRR modeling of the chromatographic retention behavior of some quinolone and sulfonamide antibacterial agents using firefly algorithm coupled to support vector machine Fouad, Marwa A. Serag, Ahmed Tolba, Enas H. El-Shal, Manal A. El Kerdawy, Ahmed M. BMC Chem Research Quinolone and sulfonamide are two classes of antibacterial agents with an opulent history of medicinal chemistry features that contribute to their bacterial spectrum, efficacy, pharmacokinetics, and adverse effect profiles. The urgent need for their use, combined with the escalating rate of their resistance, necessitates the development of suitable analytical methods that accelerate and facilitate their analysis. In this study, the advanced firefly algorithm (FFA) coupled with support vector regression (SVR) was used to select the most significant descriptors and to construct two quantitative structure-retention relationship (QSRR) models using a series of 11 selected quinolone and 13 sulfonamide drugs, respectively, to predict their retention behavior in HPLC. Precisely, the effect of the pH value and acetonitrile composition in the mobile phase on the retention behavior of quinolones and sulfonamides, respectively, were studied. The obtained QSRR models performed well in both internal and external validations, demonstrating their robustness and predictive ability. Y-randomization validation demonstrated that the obtained models did not result by statistical chance. Moreover, the obtained results shed the light on the molecular features that influence the retention behavior of these two classes under the current chromatographic conditions. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s13065-022-00874-2. Springer International Publishing 2022-11-03 /pmc/articles/PMC9635186/ /pubmed/36329493 http://dx.doi.org/10.1186/s13065-022-00874-2 Text en © The Author(s) 2022 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
Fouad, Marwa A.
Serag, Ahmed
Tolba, Enas H.
El-Shal, Manal A.
El Kerdawy, Ahmed M.
QSRR modeling of the chromatographic retention behavior of some quinolone and sulfonamide antibacterial agents using firefly algorithm coupled to support vector machine
title QSRR modeling of the chromatographic retention behavior of some quinolone and sulfonamide antibacterial agents using firefly algorithm coupled to support vector machine
title_full QSRR modeling of the chromatographic retention behavior of some quinolone and sulfonamide antibacterial agents using firefly algorithm coupled to support vector machine
title_fullStr QSRR modeling of the chromatographic retention behavior of some quinolone and sulfonamide antibacterial agents using firefly algorithm coupled to support vector machine
title_full_unstemmed QSRR modeling of the chromatographic retention behavior of some quinolone and sulfonamide antibacterial agents using firefly algorithm coupled to support vector machine
title_short QSRR modeling of the chromatographic retention behavior of some quinolone and sulfonamide antibacterial agents using firefly algorithm coupled to support vector machine
title_sort qsrr modeling of the chromatographic retention behavior of some quinolone and sulfonamide antibacterial agents using firefly algorithm coupled to support vector machine
topic Research
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9635186/
https://www.ncbi.nlm.nih.gov/pubmed/36329493
http://dx.doi.org/10.1186/s13065-022-00874-2
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