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Modeling of protein – ligand interactions


Computer-Aided Design of Farnesylproteintransferase Inhibitors, Synthesis and In-vitro Estimation of Their Anti-cancer Action

Tech Area / Field

  • MED-DRG/Drug Discovery/Medicine
  • BIO-CGM/Cytology, Genetics and Molecular Biology/Biotechnology
  • BIO-INF/Bioinformatics/Biotechnology

3 Approved without Funding

Registration date

Leading Institute
VNIITF, Russia, Chelyabinsk reg., Snezhinsk

Supporting institutes

  • Cancer Research Center, Russia, Moscow\nInstitute of Organic Synthesis, Russia, Sverdlovsk reg., Ekaterinburg


  • Deutsches Krebsforschungs Zentrum Heidelberg Stiftungsvorstand, Germany, Heidelberg

Project summary

It is well known that posttranslational modification of oncogenes induced by farnesylproteintransferase (FPTase) is crucial for their biological activity. In this connection the idea of development of new anti-tumor drugs being farnesylproteintransferase inhibitors (FTI) attracts a lot of attention. Clinical tests of first drugs of this type have started recently and in many cases the antitumoral activity has been revealed, that confirms the concept of farnesylproteintransferase inhibiting to be prospective.

However, the clinical efficiency of the first FTI generation turned to be small in most cases. The aim of this project is the search of new farnesylproteintransferase inhibitors, possessing heightened bioactivity.

During the project activities it is planned to carry out the computer-aided simulation of interaction of potential inhibitors with selected molecular target (FPTase), synthesize the inhibitors resulted from computer modeling and study their biological activity – action against tumor cells.

The work on the project will be carried out by the experts from 3 institutes, the responsibility being distributed between them as follows:

· Russian Federal Nuclear Center - All-Russia Scientific Research Institute of Technical Physics (RFNC-VNIITF, Snezhinsk) – computer-aided modeling (development of physical models and software, realization of calculations).
· Institute of Organic Synthesis (IOS Ural Branch of RAS, Ekaterinburg) – synthesis of substances being prospective for biotesting.
· Russian Cancer Research Center (RCRC RAMS, Moscow) – study of anti-tumor activity of candidate substances.

Participating institutes have large experience in all planned directions of work including computer-aided modeling of complex processes (VNIITF), synthesis of organic substances, including those with antitumor activity (IOS) and study of anti-tumor activity (RCRC).

One may expect that project realization will enable to advance considerably both in development of new anti-tumor drugs and understanding their molecular action mechanisms.


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