AI Article Synopsis
- Sesquiterpene lactones, derived from the Asteraceae family, exhibit strong trypanocidal activity, potentially surpassing traditional drugs for treating American trypanosomiasis.
- There is currently no consensus on how these compounds work or which parasite proteins they specifically target.
- The study identified 41 potential biological targets, focusing on trypanothione reductase to analyze protein-ligand interactions and explore how sesquiterpene lactones might inhibit this enzyme, enhancing understanding of their mechanism of action.
Article Abstract
Sesquiterpene lactones are natural products of the Asteraceae family that have shown trypanocidal activity against , even exceeding the effectiveness of drugs used in the treatment of American trypanosomiasis. However, there is no agreement on their mechanism of action and their specificity to interact with parasite proteins. For this reason, we aimed to find biological targets that can interact with these compounds by reverse virtual screening with ligand pharmacophores and putative binding sites and the use of bioinformatic databases. Therefore, 41 possible biological targets were found, and four of them (with crystallized proteins), interfering directly or indirectly in the trypanosomatid redox system, were studied in detail. As a first approach, we focused on the study of trypanothione reductase, and protein-ligand interaction fingerprint analyses were performed to find binding site determinants that promote a possible inhibition of the enzyme. This study contributes to the understanding of one of the putative mechanisms of action of sesquiterpene lactones on one of the numerous suggested targets.Communicated by Ramaswamy H. Sarma.
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| http://dx.doi.org/10.1080/07391102.2023.2183031 | DOI Listing |
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