METHOD OF IDENTIFYING INTERMEDIATE PRODUCTS Russian patent published in 2024 - IPC G16B15/20 G16B5/30 

FIELD: biotechnology.

SUBSTANCE: described is a method of identifying target intermediate products of protein folding, suitable for testing as targets in drug development procedures. By means of electronic computer equipment the following is performed: modelling a sequence of events determining a protein folding path in time, including modelling and/or calculating structural and/or energy and/or physical-chemical properties of one or more states of intermediate packing products in accordance with said packing path, where said stage of modelling development in time of the protein folding pathway is performed using computer modelling tools based on approaches Molecular Mechanics (MM) or Quantum-Mechanics Molecular Mechanics (QM-MM); identification of at least one protein folding intermediate candidate in accordance with the simulated folding path, based on identifying properties from among said structural and energy and/or physical-chemical properties, wherein said identification step includes identifying, as a candidate intermediate, a protein folding intermediate product having a lifetime longer than the minimum lifetime threshold; selection of one or more target intermediate products of protein folding, among which at least one candidate is an intermediate product of protein folding, based on properties for selection from among said structural and energy and/or physical-chemical properties, wherein said properties for selection are related to drug orientation of intermediate product of protein folding. At that, selection further includes: selection as a target intermediate product of protein packing of that intermediate product, which has properties for selection, which are absent in native state, and/or selection, as a target intermediate product of protein folding, that intermediate product, which has a drug-oriented pocket, which is absent in the native state, or an intermediate product having a drug-oriented pocket, characterized by a root-mean-square deviation from the pocket present in the native state, greater than the threshold value of the mean-square deviation. Also described is a method for developing drugs in silico, based on targeting intermediate folding products, comprising implementing a method for identifying target intermediate products of protein folding, suitable for testing as targets for procedures for drug development in silico; development of drugs in silico on selected target intermediate products of protein folding. Also disclosed are media containing corresponding computer programs for implementing the described methods.

EFFECT: invention extends the range of means for identifying target intermediate products of protein folding, suitable for testing as targets in a drug development procedure.

17 cl, 3 dwg, 1 ex