β-(2R,3S,5R)-2-(hydroxymethyl)-6-(5-phenyl-<i>2Н</i>-tetrazole-2-yl) tetrahydro-<i>2Н</i>-piran-3,4,5-triol. Synthesis and computer prediction of biological activity

Abstract

Background. An urgent problem of creating a domestic production of modern medicines under the conditions of sanctions pressure is the molecular design and development of rational methods for the synthesis of active pharmaceutical ingredients of original drugs and young generics.Objective. In this work, a computer prediction of the biological activity of β-(2R,3S,5R)-2-(hydroxymethyl)-6-(5-phenyl-2H-tetrazole-2-yl) tetrahydro-2H- piran-3,4,5-triol 1 — compounds, in the molecule of which there are two promising pharmacophore fragments, was performed: tetrazolyl and galactopyranosyl. Both fragments of the studied molecule are actively used by leading scientific centers for the molecular design and synthesis of promising active pharmaceutical ingredients (API) of modern medicines.Design and methods. For this purpose, the latest versions of the PASS computer complex were used in combination with molecular docking and scoring in the AutoDoc Vina program.Results. Based on computer prediction data, it is shown that this compound may have multi-target biological activity.Conclusion. A rational, scalable method for the synthesis of compound 1, which is recommended for testing in vitro, in vivo activity, is proposed.