Molecular docking, molecular dynamics simulations and <i>in vitro</i> screening reveal cefixime and ceftriaxone as GSK3β covalent inhibitors
Husam Nassar, Wolfgang Sippl, Rana Abu‐Dahab, Mutasem O. Taha
Abstract
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.
Topics & Concepts
CefiximeMolecular dynamicsIn vitroChemistryCeftriaxoneCovalent bondComputational chemistryComputational biologyBiochemistryOrganic chemistryBiologyAntibioticsComputational Drug Discovery MethodsDrug Transport and Resistance MechanismsRNA and protein synthesis mechanisms