Novel Antischistosomal Drug Targets: Identification of Alkaloid Inhibitors of SmTGR via Integrated In Silico Methods

2025/06/15 by Valéria Vieira Moura Paixão, Yria Jaine Andrade Santos, Adriana O. Fernandes +5 · 1 voice
Biochemistry, Genetics and Molecular Biology · Chemistry · #Advanced Synthetic Organic Chemistry #Biochemical and Molecular Research #Enzyme function and inhibition

paper · pdf · doi:10.3390/pathogens14060591

openalex publication_date 2025/06/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/03

Abstract

Schistosomiasis mansoni is a neglected tropical disease caused by the parasite Schistosoma mansoni, affecting approximately 200 million people annually. Currently, treatment relies primarily on a single drug, praziquantel (PZQ), which shows limited efficacy against the parasite’s immature forms. As a result, Thioredoxin Glutathione Reductase from S. mansoni (SmTGR) has emerged as a promising target for novel drug development. This study presents the development of integrated in silico methods to identify alkaloids from medicinal plants with potential activity against S. mansoni. Fourteen alkaloids were identified, with predicted activity ranging from 61.3 to 85.2%. Among these, lindoldhamine and daibucarboline A demonstrated, for the first time, potential SmTGR inhibition, with probabilities of 85.2% and 75.8%, respectively. These findings highlight the potential of these alkaloids as promising candidates for the development of new therapies against schistosomiasis.

Citations

• A Coefficient of Agreement for Nominal Scales
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• Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019
• QSAR without borders
• Distribution of the schistosome intermediate snail host Biomphalaria pfeifferi in East Africa's river systems and the prevalence of Schistosoma mansoni infection
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Discussions

• New paper by Paixão et al. identifies potential SmTGR inhibitors against schistosomiasis using docking, ADMET, and QSAR. Molecular descriptors were computed with #alvaDesc. 🧪 doi.org/10.3390/path... [bsky, 0 points, 0 comments]