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<p>Leishmaniasis, caused by protozoa of the genus <i>Leishmania</i>, ranks as a major global health concern, as recognized by the World Health Organization. Existing treatments for leishmaniasis are associated with considerable toxicity and severe side effects. Therefore, this study aimed to evaluate the leishmanicidal properties of organic extracts from four <i>Annona</i> species (<i>A. glabra</i> L., <i>A. mucosa</i> Jacq., <i>A. sylvatica</i> A.St.-Hil., and <i>A. dolabripetala</i> Raddi) through <i>in vitro</i> assays, pointing out the most active as candidates for future fractioning. Samples with IC<sub>50</sub> values ≤ 50&#xa0;μg&#xa0;ml<sup>−1</sup> were considered active, along with a selectivity index (SI) &gt; 2, indicating promising candidates. <i>A. dolabripetala</i> extracts exhibited no significant activity, while <i>A. sylvatica</i> hexane extract demonstrated the highest activity (IC<sub>50</sub> 7.9&#xa0;μg&#xa0;ml<sup>−1</sup>). <i>A. glabra</i> ethanol extract demonstrated an IC<sub>50</sub> of 11&#xa0;μg&#xa0;ml<sup>−1</sup>. Combined liquid chromatography coupled with tandem mass spectrometry (LC–MS/MS) and chemometric analyses were used to predict the active compounds, with partial least squares regression models explaining 54% of variance (two factors) and 94.9% (seven factors), demonstrating robustness. Partial least squares regression analysis identified clusters distinguishing active and inactive samples, with six extracts exhibiting activity and selectivity <i>in vitro</i> against <i>L. infantum</i>. Seven ions were pointed out by statistics as potential antileishmanial agents. Dereplication and molecular network analysis highlighted annonaceous acetogenins and aporphine alkaloids as the classes of six of these compounds. Statistical analyses and molecular networks converged, supporting the identification of potential antileishmanial compounds in <i>Annona</i> species. These findings offer valuable insights for future studies focused on isolating and identifying compounds to develop targeted therapeutics for leishmaniasis.</p> Graphical abstract <p></p>

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Chemometric Analysis of Annona Species with Antileishmanial Activity Using Liquid Chromatography Coupled to Mass Spectrometry

  • 期刊论文

  • 发表日期：

    2025年6月7日

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  • Renata Priscila Barros de Menezes,
  • Brendo Araujo Gomes,
  • Marcos Vinicius Toledo e Silva,
  • Thamirys Silva da Fonseca,
  • Andreza Raposo Garcia,
  • Igor Almeida Rodrigues,
  • Luciana Scotti,
  • Marcus Tullius Scotti,
  • Suzana Guimarães Leitão

摘要

Leishmaniasis, caused by protozoa of the genus Leishmania, ranks as a major global health concern, as recognized by the World Health Organization. Existing treatments for leishmaniasis are associated with considerable toxicity and severe side effects. Therefore, this study aimed to evaluate the leishmanicidal properties of organic extracts from four Annona species (A. glabra L., A. mucosa Jacq., A. sylvatica A.St.-Hil., and A. dolabripetala Raddi) through in vitro assays, pointing out the most active as candidates for future fractioning. Samples with IC50 values ≤ 50 μg ml−1 were considered active, along with a selectivity index (SI) > 2, indicating promising candidates. A. dolabripetala extracts exhibited no significant activity, while A. sylvatica hexane extract demonstrated the highest activity (IC50 7.9 μg ml−1). A. glabra ethanol extract demonstrated an IC50 of 11 μg ml−1. Combined liquid chromatography coupled with tandem mass spectrometry (LC–MS/MS) and chemometric analyses were used to predict the active compounds, with partial least squares regression models explaining 54% of variance (two factors) and 94.9% (seven factors), demonstrating robustness. Partial least squares regression analysis identified clusters distinguishing active and inactive samples, with six extracts exhibiting activity and selectivity in vitro against L. infantum. Seven ions were pointed out by statistics as potential antileishmanial agents. Dereplication and molecular network analysis highlighted annonaceous acetogenins and aporphine alkaloids as the classes of six of these compounds. Statistical analyses and molecular networks converged, supporting the identification of potential antileishmanial compounds in Annona species. These findings offer valuable insights for future studies focused on isolating and identifying compounds to develop targeted therapeutics for leishmaniasis.

Graphical abstract