R. D. dos Santos

Molecular docking and molecular dynamics investigation of novels thiazolopyrimidines binding to canonical and alternative allosteric sites of kinesin Eg5

Human kinesin Eg5 is essential for bipolar spindle assembly, and most allosteric inhibitors bind to the canonical pocket formed by the α2 helix, loop 5, and the α3 helix. Eleven thiazolo[3,2-a]pyrimidinethiones were evaluated as ligands for two sites in Eg5: this canonical pocket and an alternative region near loop 8....