Unveiling potent xanthine oxidase inhibitors in two Balanophora spp. using machine learning-based virtual screening and molecular docking approach.

ABSTRACT: Pharmacological studies revealed that the Balanophora species contains diverse phytochemicals which enable interesting biological activities and emphasize their pharmaceutical relevance. Previously, we identified significant xanthine oxidase (XO) inhibitory activity from extracts of the two Balanophora spp. (Balanophora subcupularis P.C. Tam and Balanophora tobiracola Makino). However, the specific compounds responsible for this activity remain unidentified so far. Thus, in the present study, we focused on elucidating the compounds inducing the XO inhibitory effect of extracts from Balanophora species. Therefore, a combination of advanced liquid chromatography and mass spectrometry (LC-QToF-HRMS), virtual screening using machine learning (ML) models, and molecular docking simulation was ap

SUBMITTER: An NN 

PROVIDER: S-EPMC12708773 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature