The mammalian target of rapamycin (mTOR) is an important biological target for development of novel anticancer drugs and potential antiageing agents. Therefore, many scientific groups search for mTOR kinase inhibitors. Herein, we present structure-based approach which could be helpful in the studies on new bioactive compounds. Method validation was preceded by structural analysis of ATP catalytic cleft and FRB domain. In silico studies allowed us to point crucial amino acid residues for ligand binding and develop optimal docking protocols. The presented methodology could be applied for design and development of potential mTOR kinase inhibitors.

Department of Chemistry Faculty of Science University of Hradec Kralove Hradec Kralove Czech Republic

Department of Physicochemical Drug Analysis Faculty of Pharmacy Jagiellonian University Medical College Cracow Poland

Doctoral School of Medical and Health Sciences Jagiellonian University Medical College Cracow Poland

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Discovery of small molecule mechanistic target of rapamycin inhibitors as anti-aging and anti-cancer therapeutics