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<p>Molecular docking of 14 5-<i>N</i>-arylaminocarbonyl-6-(het)aryl-4-methyl-1,2,3,6-tetrahydropyrimidine-2-thiones (<b>I</b>-<b>XIV</b>) by interleukin-2 (IL-2) was described. The binding energies and inhibition constants for 10 conformations were used as the results of molecular docking. The effect of interaction of the studied compounds with the IL-2 site on analgesic activity (AA) was assessed by selecting descriptors using multiple linear regression analysis. Molecular docking descriptors were selected, making it possible to search for compounds with AA based on the results of molecular docking with IL-2. As a result, the most significant of 24 obtained eight-parameter equations was chosen according to statistical criteria: AA<sub>calc</sub>3, % = 639.1447 + 10.3218 · Be9<sub>IL2</sub> – 0.1862 · Ki1<sub>IL2</sub> + 33.3146 · Be7<sub>IL2</sub> + 22,0094 · Be1<sub>IL2</sub> – 0.0934 · Ki7<sub>IL2</sub> – 0.0247 · Ki6<sub>IL2</sub> + 25.5576 · Be6<sub>IL2</sub> + 8.8340 · Be3<sub>IL2</sub> (R = 0.983, F = 18.83, S = 3.77, Q<sup>2</sup><sub>LOO</sub> = 0.67). The obtained result was confirmed by an assessment on an independent sample of five compounds with a high correlation coefficient of the predicted values of AA<sub>calc</sub>3 with experimental ones (R<sub>pred</sub> = 0.886) and the standard error of the prediction (S<sub>pred</sub> = 6.14).</p>

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Molecular Docking with Interleukin-2 and Regression Analysis in a Study of the Structure–Activity (Analgesic) Relationship of 5-N-arylaminocarbonyl-6-(het)aryl-4-methyl-1,2,3,6-tetrahydropyrimidine-2-thiones

  • 期刊论文

  • 发表日期：

    2025年5月1日

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  • N. A. Buzmakova,
  • K. V. Andryukov,
  • T. M. Zamaraeva,
  • I. P. Rudakova

摘要

Molecular docking of 14 5-N-arylaminocarbonyl-6-(het)aryl-4-methyl-1,2,3,6-tetrahydropyrimidine-2-thiones (I-XIV) by interleukin-2 (IL-2) was described. The binding energies and inhibition constants for 10 conformations were used as the results of molecular docking. The effect of interaction of the studied compounds with the IL-2 site on analgesic activity (AA) was assessed by selecting descriptors using multiple linear regression analysis. Molecular docking descriptors were selected, making it possible to search for compounds with AA based on the results of molecular docking with IL-2. As a result, the most significant of 24 obtained eight-parameter equations was chosen according to statistical criteria: AAcalc3, % = 639.1447 + 10.3218 · Be9IL2 – 0.1862 · Ki1IL2 + 33.3146 · Be7IL2 + 22,0094 · Be1IL2 – 0.0934 · Ki7IL2 – 0.0247 · Ki6IL2 + 25.5576 · Be6IL2 + 8.8340 · Be3IL2 (R = 0.983, F = 18.83, S = 3.77, Q2LOO = 0.67). The obtained result was confirmed by an assessment on an independent sample of five compounds with a high correlation coefficient of the predicted values of AAcalc3 with experimental ones (Rpred = 0.886) and the standard error of the prediction (Spred = 6.14).