MOLECULAR MODELING, SYNTHESIS AND EVALUATION OF THE BIOLOGICAL ACTIVITYOF NEW GLYCOPROTEIN IIB/IIIA (GPIIB/IIIA) RECEPTOR ANTAGONISTS

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А.А. Alekseev (1), M.I. Brylev (1), V.L. Korolev (1), D.S. Lotorev (1), А.Yu. Lizunov (2), Е.А. Batuev (3), L.А. Pavlova (1)
1 -Sechenov First Moscow State Medical University, 2 -Moscow Institute of Physics and Technology (State University), 3 -Lomonosov Moscow State University

We applied software «Algokomb» to perform mathematical modeling of polypeptide molecules of glycoprotein IIb/IIIa (gpIIb/IIIa) receptor antagonists. The modeled compounds have been synthesized accordingly to the protocol of strategy FastMoc 0.25. The structure of the compounds has been confirmed by LCMS, 1H NMR and 1Н/1Н (COSY, NOESY) NMR methods. The evaluation of the specificity of the synthesized compounds has been made in vitro and has shown dose-dependent reduction of ADP-induced platelet aggregation.
Keywords: 
molecular modeling, platelet GPIIb/IIIa receptors, peptides, synthesis, platelet aggregation, inhibition