Tanin V. New approaches for in silico study of inhibitors of protein tyrosine phosphatase 1B

Protein tyrosine phosphatase 1B and synthetic inhibitors of this enzyme. Development of new approaches for in silico study of potential inhibitors of protein tyrosine phosphatase 1B, development of new selection methods for compounds, which are the most expected to show themselves as powerful inhibitors of РТР1В. Molecular docking, QSAR, kinetic and statistic analysis. It was first to compare conformations of РТР1В in accordance with data from PDB-files for characterization of ligand-bonding centers and mobility of amino acid residues. Cluster centroids are proposed to be used as representative structures of PTP1B to carry out calculations by the method of molecular docking and further analysis of gained results. It was developed methodology of molecular docking for investigation of ligand-bonding in large binding cavities. It was built three QSAR models for estimation of PTP1B inhibitors activity. It was first developed new scoring functions for molecular docking, which are based on the known scoring functions of programs AutoDock and AutoDock Vina, and also RF Score, which showed higher comparing with basic initial functions. Implementation of new approaches for PTP1B inhibitors search was grounded. Developed methods are already used for selection of potential inhibitors for various enzymes. Usage sphere for the developments is bioorganic chemistry.