Comparative theoretical study of the binding of potential cancer-treatment drugs to Checkpoint kinase 1

- Lys38 and Glu55 interact with each other, with different outcomes for C40 and C39.
- Glu91 is the most significant residue for C39 binding.
- Glu55 strongly repel C39 from the Chk1 active site.
- Glu55 repel significantly C40.
- C39 is more powerful inhibitor of Chk1 than C40.