Machine-Learning- and Structure-Based Virtual Screening for Selecting Cinnamic Acid Derivatives as DHFR-TS Inhibitors.

The critical enzyme dihydrofolate reductase-thymidylate synthase in (DHFR-TS) serves a dual-purpose role and is essential for DNA synthesis, a cornerstone of the parasite's reproductive processes. Consequently, the development of inhibitors against DHFR-TS is crucial for the creation of novel anti- chemotherapies. In this study, we employed an in-house database containing 314 secondary metabolites derived from cinnamic acid that occurred in the Asteraceae family.