Chemical profile and biological activities of the n-hexane extract from Neea theifera Oerst. leaves: molecular docking targeting Leishmania infantum trypanothione reductase.
Neea theifera (Nyctaginaceae) is a poorly explored species with potential pharmacological and agrochemical relevance. The aim of this study was to characterize the volatile chemical composition and biological activities of n-hexane extract from N. theifera leaves (HE-NT), examining both antileishmanial and antibacterial potential. Chemical profiling by GC-MS and GC-FID indicated a terpene-rich extract predominantly composed of β-pinene (21.3%), 1,8-cineole (17.7%), and β-caryophyllene (15.4%). The extract exhibited marked antileishmanial activity against Leishmania (L.) infantum promastigotes, with IC50 values of 10.05 μg/ml (24 hr) and 3.45 μg/ml (48 hr). Due to this pronounced activity, molecular docking against L. infantum trypanothione reductase (TryR) was performed to provide computational support for the observed in vitro findings. Antibacterial assays using broth microdilution demonstrated significant activity against Actinomyces naeslundii and the phytopathogens Xanthomonas citri and X. campestris, with minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) values ranging from 50 to 62.5 μg/ml. These findings collectively expand the phytochemical knowledge of N. theifera and identify this species as a promising source of bioactive terpenoids for future antiparasitic and antibacterial research.