Identification of Kaurane-Type Diterpenes as Inhibitors of Leishmania Pteridine Reductase I.

ABSTRACT: The current treatments against Leishmania parasites present high toxicity and multiple side effects, which makes the control and elimination of leishmaniasis challenging. Natural products constitute an interesting and diverse chemical space for the identification of new antileishmanial drugs. To identify new drug options, an in-house database of 360 kauranes (tetracyclic diterpenes) was generated, and a combined ligand- and structure-based virtual screening (VS) approach was performed to select potential inhibitors of Leishmania major (Lm) pteridine reductase I (PTR1). The best-ranked kauranes were employed to verify the validity of the VS approach through LmPTR1 enzyme inhibition assay. The half-maximal inhibitory concentration (IC₅₀) values o

SUBMITTER: Herrera-Acevedo C 

PROVIDER: S-EPMC8196580 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature