Створення бібліотеки моделей просторових структур молекул тубулінів патогенних червів

С. І. Співак, О. М. Демчук, П. А. Карпов, С. П. Ожерєдов, Я. Б. Блюм


Aim. The aim of this work is to create library of pathogenic helminths tubulin 3D-models. Created models will be used as targets for in silico screening of new anthelmintic compounds. Methods. Tubulin sequences were obtained from UniProtKB database. Modeling of spatial structure of the proteins was performed using I-TASSER server. Optimization of three-dimensional models geometry was performed in Gromacs using amber03 force field. Results. Based on Uni-ProtKB database analysis, 302 amino acid sequences of α- (105), β- (170) and γ-tubulins (27) of pathogenic worms were selected. 3D-models of selected proteins were built using base protocol. Conclusions. A built 3D models of pathogenic worms tubulins were deposited in CSModDB (http://csmoddb.ifbg.org.ua/comodore/index.php) database. Created library of 3-D structures are suitable for further usage in VO CSLabGrid virtual screening for new compounds.

Keywords: tubulin, pathogenic worms, database, Grid.

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