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Identification of Antiprotozoal Compounds from Buxus sempervirens L. by PLS-Prediction

Various nor-triterpene alkaloids of Buxus (B.) sempervirens L. have shown remarkable in vitro activity against the causative agents of tropical malaria and East African sleeping sickness. To identify further antiprotozoal compounds of this plant, 20 different fractions of B. sempervirens L., exhibit...

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Autores principales: Szabó, Lara U., Kaiser, Marcel, Mäser, Pascal, Schmidt, Thomas J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8537364/
https://www.ncbi.nlm.nih.gov/pubmed/34684761
http://dx.doi.org/10.3390/molecules26206181
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author Szabó, Lara U.
Kaiser, Marcel
Mäser, Pascal
Schmidt, Thomas J.
author_facet Szabó, Lara U.
Kaiser, Marcel
Mäser, Pascal
Schmidt, Thomas J.
author_sort Szabó, Lara U.
collection PubMed
description Various nor-triterpene alkaloids of Buxus (B.) sempervirens L. have shown remarkable in vitro activity against the causative agents of tropical malaria and East African sleeping sickness. To identify further antiprotozoal compounds of this plant, 20 different fractions of B. sempervirens L., exhibiting a wide range of in vitro bioactivity, were analyzed by UHPLC/+ESI-QqTOF-MS/MS. The analytical profiles were investigated by partial least squares regression (PLS) for correlations between the intensity of LC/MS signals, bioactivity and cytotoxicity. The resulting models highlighted several compounds as mainly responsible for the antiprotozoal activity and thus, worthwhile for subsequent isolation. These compounds were dereplicated based on their mass spectra in comparison with isolated compounds recently reported by us and with literature data. Moreover, an estimation of the cytotoxicity of the highlighted compounds was derived from an additional PLS model in order to identify plant constituents with strong selectivity. In conclusion, high levels of antitrypanosomal and antiplasmodial activity were predicted for eight and four compounds, respectively. These include three hitherto unknown constituents of B. sempervirens L., presumably new natural products.
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spelling pubmed-85373642021-10-24 Identification of Antiprotozoal Compounds from Buxus sempervirens L. by PLS-Prediction Szabó, Lara U. Kaiser, Marcel Mäser, Pascal Schmidt, Thomas J. Molecules Article Various nor-triterpene alkaloids of Buxus (B.) sempervirens L. have shown remarkable in vitro activity against the causative agents of tropical malaria and East African sleeping sickness. To identify further antiprotozoal compounds of this plant, 20 different fractions of B. sempervirens L., exhibiting a wide range of in vitro bioactivity, were analyzed by UHPLC/+ESI-QqTOF-MS/MS. The analytical profiles were investigated by partial least squares regression (PLS) for correlations between the intensity of LC/MS signals, bioactivity and cytotoxicity. The resulting models highlighted several compounds as mainly responsible for the antiprotozoal activity and thus, worthwhile for subsequent isolation. These compounds were dereplicated based on their mass spectra in comparison with isolated compounds recently reported by us and with literature data. Moreover, an estimation of the cytotoxicity of the highlighted compounds was derived from an additional PLS model in order to identify plant constituents with strong selectivity. In conclusion, high levels of antitrypanosomal and antiplasmodial activity were predicted for eight and four compounds, respectively. These include three hitherto unknown constituents of B. sempervirens L., presumably new natural products. MDPI 2021-10-13 /pmc/articles/PMC8537364/ /pubmed/34684761 http://dx.doi.org/10.3390/molecules26206181 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Szabó, Lara U.
Kaiser, Marcel
Mäser, Pascal
Schmidt, Thomas J.
Identification of Antiprotozoal Compounds from Buxus sempervirens L. by PLS-Prediction
title Identification of Antiprotozoal Compounds from Buxus sempervirens L. by PLS-Prediction
title_full Identification of Antiprotozoal Compounds from Buxus sempervirens L. by PLS-Prediction
title_fullStr Identification of Antiprotozoal Compounds from Buxus sempervirens L. by PLS-Prediction
title_full_unstemmed Identification of Antiprotozoal Compounds from Buxus sempervirens L. by PLS-Prediction
title_short Identification of Antiprotozoal Compounds from Buxus sempervirens L. by PLS-Prediction
title_sort identification of antiprotozoal compounds from buxus sempervirens l. by pls-prediction
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8537364/
https://www.ncbi.nlm.nih.gov/pubmed/34684761
http://dx.doi.org/10.3390/molecules26206181
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