After three months of hard work, we have now screened two "warheads" against a binding pocket of the H-subunit of the target ferritin. The SeeSAR virtual docking study shows that these two molecules have high affinity for a binding pocket of the H-subunit of ferritin; the current work is to link these two "warheads" to pomalidomide through different lengths of PEG chains for the next biological experiments.
After 3 months, Ai has achieved the following milestones:
- As I mentioned in the abstract, there are 5 unoccupied binding pockets of ferritin H subunit detected by DoGsite, and the original plan was to screen each of the 5 binding pockets by virtual screening to build their respective ligand libraries; however, through the first round of initial screening of the 5 binding pockets, it was found that some of them were not suitable as targeting sites, and after analyzing the literature, it was decided to use pocket 5 of the 5 binding pockets with ferrous oxidase activity as targeting sites. We screened some oxidase and ion channel ligands, obtained some molecules with high affinity, and selected the two most active ones for organic synthesis.
- Unfortunately, it was not achieved
- Unfortunately, it was not achieved