In the frameworks of virtual organization CSLabGrid using Grid calculations the repository of 3-D models of cytoskeletal proteins (tubulins and FtsZ-proteins) verified by stereochemistry, is described. The repository of structures of canonical antimicrotubular compounds (inhibitors of tubulin polymerization) as well as library of ligands, suitable for high-throughput screening (HTS) in Grid were created. According to the results of the library HTS 1,164 compounds that demonstrated an elevated affinity to tubulin molecules: 205 - to <$E alpha>-tubulin and 959 - to <$E beta>-tubulin were selected. It was found that among 2,886 compounds synthesized in the Institute of Organic Chemistry of NAS f Ukraine, 6 were perspective inhibitors of <$E alpha>- and <$E beta>-tubulin polymerization in such human pathogens as Pneumocystis carinii, Giardia intestinalis Ajellomyces capsulatus, Neosartorya fumigata and Candida albicans. Respectively, these compounds were recommended for subsequent experimental evaluation of their biological activity for use as new pharmacological agents.

  Повний текст PDF - 540.006 Kb    Зміст випуску     Цитування публікації

  Якщо, ви не знайшли інформацію про автора(ів) публікації, маєте бажання виправити або відобразити більш докладну інформацію про науковців України запрошуємо заповнити "Анкету науковця"