Molecular docking, molecular dynamics simulations and in vitro screening reveal cefixime and ceftriaxone as GSK3β covalent inhibitors
Husam Nassar, Wolfgang Sippl, Rana Abu‐Dahab, Mutasem O. Taha · RSC Advances · 2023
values decreased to 0.55 μM for cefixime and 0.78 μM for ceftriaxone, supporting a covalent bond formation as suggested by molecular dynamics simulations and covalent docking. In conclusion, the third-generation cephalosporins are reported herein as GSK3β covalent inhibitors, offering insight into the mechanism behind their benefits in cancer and Alzheimer's disease.