卷 94, 编号 10 (2024)

Methods for the synthesis of 3,5-bis(organylsulfanylmethyl)-1,4-oxaselenanes based on diallyl ether, selenium dibromide and thiocarbamide using a bis-isothiouronium derivative as a source of the corresponding dithiolate anions, which were involved into a nucleophilic addition reaction to acrylates and substitution with various alkyl halides. As a result, methods for obtaining dialkyl derivatives in 90–98% yields and the products of addition of dithiolate anions to acrylates in 74–91% yields were developed.

According to the Kloss–Kaptein–Oosterhoff model of radical pairs, the formation of chemical nuclear polarization occurs at the stage of recombination of radicals during singlet-triplet transitions S–T₀ in radical pairs or according to the triplet mechanism during electron-nuclear cross-relaxation transitions. In this work, the competition between the formation of the nuclear polarization mechanism during the photolysis of CH₃C₆H₄CH₂CSCH₂Ph thione in various solvents was experimentally proven.

Three schemes of interclass prediction of the activity of a number of bipharmacophoric butyrylcholinesterase inhibitors were studied using QSAR modeling. Using machine learning methods (multiple linear regression, random forest, support vector machine and Gaussian process), QSAR models with satisfactory statistical characteristics were constructed. Based on them, rational and random interclass prediction schemes were studied. It was found that these schemes complement each other and their relative efficiency was assessed.