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Registration Number

0222U003033, 0121U110837 , R & D reports

Title

Integration of Grid-system and Cloud-technologies for solving problems on search of new heterocyclic compounds of benzopyrano- / benzamide nature as effective compounds with antimicrotubule activity

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Head

Blume Yaroslav B., Доктор біологічних наук

Registration Date

17-02-2022

Organization

Institute of Food Biotechnology and Genomics of the National Academy of Sciences of Ukraine

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 Adaptation of the existing developments of the virtual organization CSLabGrid for implementation in the Grid and the involvement of cloud services for high-bandwidth screening of heterocyclic compounds. Human tubulin inhibitors were selected from compounds deposited in databases (Google Patents, PubChem, ZINC, eMolecules, and ChEMBL) and a primary set (IC50, Ki, etc., less than 10 μM, inhibition> 25%) of biologically active substances with selective action on α-, β- and γ-tubules of Homo sapiens for high-throughput screening tasks to be performed by VO CSLabGrid. An advanced computing platform was used to search for β- and γ-tubulin inhibitors in Homo sapiens, and to select the most promising compounds that are related to GTP and colchicine binding sites.

Product Description

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Blume Yaroslav B.
Demchuk Oleh M.
Karpov Pavlo A.
Ozheredov Sergey P.
Raievskyi Oleksii V.
Samofalova Dariya O.
Spivak Svitlana I.

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2022-03-09