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

Autor:	I. V. Mineeva, Y. V. Faletrov, V. A. Starovoytova, V. M. Shkumatov
Rok vydání:	2021
Předmět:	Inorganic Chemistry Chemistry (miscellaneous) Organic Chemistry Analytical Chemistry
Zdroj:	Proceedings of the National Academy of Sciences of Belarus, Chemical Series. 57:456-462
ISSN:	2524-2342 1561-8331
Popis:	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).
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::0adc535a672d56be72a91b0d5f80d11a https://doi.org/10.29235/1561-8331-2021-57-4-456-462 Zobrazit plný text záznamu