ArticleActa parasitologica2026
Integrated Experimental and Computational Evaluation of Naringenin and Zerumbone as Antiparasitic Agents Targeting Toxoplasma gondii and Leishmania major: Molecular Docking, Dynamics Simulations, and ADME Profiling.
Article in Acta parasitologica, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
backgroundToxoplasmosis and Leishmaniasis represent significant global health burdens with limited treatment options and emerging drug resistance. Pteridine reductase 1 (PTR1), essential for folate metabolism in Leishmania parasites, constitutes a validated therapeutic target. This study evaluated the antiparasitic potential of naringenin and zerumbone through integrated experimental–computational approaches.
methodsAntiparasitic activities against Toxoplasma gondii and Leishmania major were assessed using standardized MTT-based assays, with cytotoxicity evaluated against Vero and macrophage cells. Molecular docking employed Flare Cresset to investigate PTR1 binding interactions (PDB ID: 1E92). Molecular dynamics simulations utilized GROMACS for complex stability assessment. SwissADME predicted drug-likeness and pharmacokinetic properties.
resultsZerumbone demonstrated antitoxoplasma activity (IC50 = 3.9 ± 0.5 µg/mL) compared to naringenin (IC50 = 11.2 ± 1.8 µg/mL), though both exhibited low selectivity indices (SI = 2.6 and > 2.2, respectively). Against L. major amastigotes, zerumbone showed moderate activity (IC50 = 14.7 ± 2.3 µg/mL, SI = 1.4), while neither compound inhibited promastigotes. Molecular docking and MD simulation revealed naringenin's PTR1 binding affinity (− 8.5 kcal/mol), occupying the substrate site through hydrogen bonds with Arg17, and ASN109. Zerumbone showed non-significant binding score. Both compounds exhibited favorable ADME profiles with no Lipinski violations, high gastrointestinal absorption, and no PAINS alerts, however, naringenin is predictable to be a P-gp substrate.
conclusionNaringenin and zerumbone represent lead antiparasitic scaffolds requiring structural optimization to enhance selectivity, providing mechanistic insights for rational PTR1 inhibitor design.
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