Synthesis of new thiazolo[3,2-a]pyrimidine derivatives and in silico analysis of their bioactivity

An effective method of synthesis thiazolo[3,2-a]pyrimidine derivatives was developed and the compounds with n-pentyl or β-acetoxycyclopropyl as well fluorescent benzo[f]coumarin substituents were obtained yields 60 % more. Using computational (in silico) approaches we demonstrated ability to permeate lipid bilayer their affinity some protein kinases (compounds 4 6 bind a kinase AKT1 PDB code 3о96; Autodock Vina-computed energy binding (E ) values -10.9 -10.6 kcal/mol, respectively), acethylcholine esterase human cytochromes P450 (for 3A4, pdb 5vcd, E -12.3 kcal/mol).