Finding Mtb ThyX inhibitors
What is it about?
The current study set out to understand the structure-activity relationships of ThyX in Mtb using a combination of cheminformatics and in vitro screening. We report the identification of new Mtb ThyX inhibitors, 2-chloro-3-(4-methanesulfonylpiperazin-1-yl)-1,4-dihydronaphthalene-1,4-dione) and idebenone.
Why is it important?
We show how similarity searching, pharmacophores and machine learning can be used with ThyX. ThyX is an essential thymidylate synthase (TS) that is both mechanistically and structurally unrelated to the analogous human enzyme. We started with napthoquinones and looked at overlap of compounds with GyrX. We had more success with finding new compounds for ThyX than Gyr.
The following have contributed to this page: Dr Sean Ekins