Исследование канальных блокаторов NMDA рецептора в ряду конъюгатов метиленового синего с использованием QSAR и молекулярного моделирования

29 conjugates of methylene blue and four chemical structures, including derivatives of carbazole, tetrahydrocarbazole, substituted indoles and γ-carboline, combined with a 1-oxopropylene spacer have been studied as channel blockers of the NMDA receptor (binding site of MK-801) by using four QSAR methods (multiple linear regression, random forest, support vector machine, Gaussian process) and molecular docking. QSAR models have satisfactory characteristics. The analysis of regression models at the statistical level revealed an important role of the hydrogen bond in the complex formation. This was also confirmed by the study of modeled by docking complexes. It was found that the increase in the inhibitory activity of the part of compounds could be attributed to appearance of additional H bonds between the ligands and the receptor.С использованием 4-х методов QSAR (множественная линейная регрессия, случайный лес, метод опорных векторов, гауссовский процесс) и молекулярного докинга исследованы в качестве блокаторов NMDA рецептора (сайт связывания МК-801) 29 конъюгатов метиленового синего и четырех типов соединений, включая производные карбазола, тетрагидрокарбазола, замещенных индолов и γ-карболина, объединенных 1-оксопропиленовым спейсером. Полученные QSAR модели имеют удовлетворительные характеристики. На основе анализа регрессионных моделей на статистическом уровне выявлена важная роль водородной связи при формировании комплекса. Это нашло подтверждение при исследовании моделей комплексов, полученных молекулярным докингом. Установлено, что увеличение ингибирующей способности части исследуемых соединений обусловлено появлением дополнительных Н-связей между лигандами и рецептором

Investigation of the prompt neutron emission mechanism in low energy fission of

A series of experiments has been performed to measure prompt neutron angular and energy distributions from thermal neutron-induced fission of 235,233U in correlation with the fission fragments. These distributions have been analyzed with the assumption of neutron isotropic emission from accelerated fission fragments. The performed analysis demonstrates that all obtained results can be described within 5% accuracy using this assumption. This discrepancy is approximately constant and doesn’t depend on fragment mass and the total kinetic energy (TKE). Some minor peculiarities of angular distribution may be interpreted as a result of anisotropy of the fission neutron angular distribution in the fragment center-of-mass system

Investigation of the prompt neutron emission mechanism in low energy fission of 235,233U(nth, f) and 252Cf(sf)

A series of experiments has been performed to measure prompt neutron angular and energy distributions from thermal neutron-induced fission of 235,233U in correlation with the fission fragments. These distributions have been analyzed with the assumption of neutron isotropic emission from accelerated fission fragments. The performed analysis demonstrates that all obtained results can be described within 5% accuracy using this assumption. This discrepancy is approximately constant and doesn’t depend on fragment mass and the total kinetic energy (TKE). Some minor peculiarities of angular distribution may be interpreted as a result of anisotropy of the fission neutron angular distribution in the fragment center-of-mass system

Angular distributions and anisotropy of fission fragments from neutron-induced fission of 239Pu, 237Np, and natPb in energy range 1–200 MeV

This work summarizes some results of a series of experiments aimed at the investigation of energy dependence of anisotropy of fission fragments (FFs) in (n, f) reactions for neutron energies from low to intermediate. Angular distributions of FFs from the neutron-induced fission of 239Pu, 237Np, and natPb have been measured in the energy range 1–200 MeV at the neutron TOF spectrometer GNEIS based on the spallation neutron source at 1 GeV proton synchrocyclotron of the Petersburg Nuclear Physics Institute (Gatchina, Russia). The anisotropies of FFs deduced from the measured angular distributions are presented. In the neutron energy range above 20 MeV the results have been obtained for the first time in our works. The experimental data for FF anisotropy in 237Np(n, f) are compared with calculations based on "adapted" TALYS software

Angular distributions and anisotropy of fission fragments from neutron-induced fission of

This work summarizes some results of a series of experiments aimed at the investigation of energy dependence of anisotropy of fission fragments (FFs) in (n, f) reactions for neutron energies from low to intermediate. Angular distributions of FFs from the neutron-induced fission of 239Pu, 237Np, and natPb have been measured in the energy range 1–200 MeV at the neutron TOF spectrometer GNEIS based on the spallation neutron source at 1 GeV proton synchrocyclotron of the Petersburg Nuclear Physics Institute (Gatchina, Russia). The anisotropies of FFs deduced from the measured angular distributions are presented. In the neutron energy range above 20 MeV the results have been obtained for the first time in our works. The experimental data for FF anisotropy in 237Np(n, f) are compared with calculations based on "adapted" TALYS software

Mass, Kinetic Energy and Neutron Emission of Fragments in Spontaneous Fission 252Cf, 244Cm, 248Cm.

Abstract not availableJRC.D-Institute for Reference Materials and Measurements (Geel