Identification of Bioactive Metabolites of <i>Capirona macrophylla</i> by Metabolomic Analysis, Molecular Docking, and In Vitro Antiparasitic Assays.

ABSTRACT: Capirona macrophylla is a Rubiaceae known as "mulateiro". Ethnobotanical extracts have been used for skin treatment and in the management of leishmaniasis and malaria.

Objectives

The metabolites in aqueous extracts from wood bark, leaves, and stems were identified, and their in silico docking and in vitro cellular efficacy against Leishmania amazonensis and Plasmodium falciparum were evaluated.

Methods

The extracts were analyzed by UHPLC/HRMSⁿ using untargeted metabolomics approach with MSDial, MSFinder, and GNPS software for metabolite identification and spectra clustering. The most abundant metabolites underwent molecular docking using AutoDock via PyRx, targeting the dihydroorotate dehydrogenase from Leishmania and P. falciparum

SUBMITTER: Evaristo J 

PROVIDER: S-EPMC11943490 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature