Synthesis of new thiazolo[3,2-a]pyrimidine derivatives and in silico analysis of their bioactivity
2021 ◽
Vol 57
(4)
◽
pp. 456-462
Keyword(s):
An effective method of synthesis thiazolo[3,2-a]pyrimidine derivatives was developed and the compounds with n-pentyl or β-acetoxycyclopropyl as well as fluorescent benzo[f]coumarin substituents were obtained with yields 60 % and more. Using computational (in silico) approaches we demonstrated the ability of the obtained compounds to permeate lipid bilayer as well as their affinity to some protein kinases (compounds 4 and 6 bind with a protein kinase AKT1 with PDB code 3о96; Autodock Vina-computed energy of binding (Ebind) values were -10.9 and -10.6 kcal/mol, respectively), acethylcholine esterase and some human cytochromes P450 (for P450 3A4, pdb 5vcd, Ebind -12.3 kcal/mol).
2017 ◽
Vol 13
(3)
◽
Keyword(s):
Keyword(s):
2020 ◽
Keyword(s):