In Silico Investigation of Phytochemicals From Clinically Tested Herbal Extracts as Potential Dihydrofolate Reductase Inhibitors for Buruli Ulcer.

ABSTRACT: Buruli ulcer (BU), a neglected tropical disease caused by Mycobacterium ulcerans, requires more effective and accessible treatments. Clinical trials have shown the efficacy of herbal formulations containing Nicotiana tabacum, Mangifera indica, Carica papaya, and Solanum rugosum, although the active phytochemicals remain unstudied. In the present study, we employed an in silico approach to identify the active phytochemicals from these plants that could inhibit M. ulcerans dihydrofolate reductase (MuDHFR), a crucial enzyme for mycobacterial survival. A library of 172 phytochemicals was screened using molecular docking, followed by 300-ns molecular dynamics (MD) simulations using AMBER for the top hits and standard drugs (methotrexate an

SUBMITTER: Mohamed AAK 

PROVIDER: S-EPMC12407312 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature