In vitro assays identified thiohydantoins with anti-trypanosomatid activity and molecular modelling studies indicated possible selective CYP51 inhibition.

ABSTRACT: This work investigates the anti-trypanosomal activities of ten thiohydantoin derivatives against the parasite Trypanosoma cruzi. Compounds with aliphatic chains (THD1, THD3, and THD5) exhibited the most promising IC₅₀ against the epimastigote form of T. cruzi. Also, it showed lower cytotoxicity to mammalian cells. THD3 and THD5 (IC₅₀ = 72.4 µg/mL and 115 µg/mL) presented great activity against trypomastigote and amastigote forms (IC₅₀ = 47.7 µg/mL and 34.1 µg/mL). THD5 had high selectivity index (SI = 15.1) against the amastigote form. The molecular docking and molecular dynamics simulations were performed to understand the interaction between the THD and the important target CYP51 enzyme essential to T. cruzi. THD3 and THD5 were found to have strong intera

SUBMITTER: Camargo PG 

PROVIDER: S-EPMC11695927 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature