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Information × Registration Number 0224U033344, (0124U000205) , R & D reports Title QSAR/QSPR modeling of various nanoparticles for extra-experimental screening of their functional properties popup.stage_title Формування і верифікація баз даних по функціональним властивостям різноманітних наночастинок. Генерація початкових навчальних і тестових наборів. Розрахунок дескрипторів. Head Kuzmin Viktor Ye., Доктор хімічних наук Registration Date 25-12-2024 Organization Physico-Chemical Institute O. Bogatsky National Academy of Sciences of Ukraine popup.description1 Development of QSAR/QSPR models for virtual screening of functional properties of nanoparticles and implementation of these models as an expert system. popup.description2  Research Object: Metal nanoparticles, metal oxides, including complex nanoparticles with inorganic cores and organic shells. The studied properties of nanoparticles include ζ-potential, lipophilicity, cytotoxicity etc. Research Goal: The development of QSAR/QSPR models for experimental-free screening of the functional properties of nanoparticles and the implementation of these models as an expert system. To achieve this goal, databases on functional properties (ζ-potential, lipophilicity, cytotoxicity, etc.) of various nanoparticles will be compiled and verified. First Stage of the Work: Based on an analysis of various literature sources a database of chemical compounds was created, encompassing structural and experimental information for 742 nanocompounds representing different classes of nanomaterials. The data include nanoparticles of various materials, such as metals (Ag, Pd, Pt, Au), metal oxides, organic compounds, fullerenes, and nanotechnological structures like DNA origami and dendrimers. The database contains experimental data on the behavior of nanoparticles in biological systems and their physicochemical properties. The main experimental parameters available in the database include: 1. For lung adenocarcinoma cells (A549) a) Interaction with cells; b) Cellular uptake; c) Reactive oxygen species (ROS) production in cells. 2. For human embryonic kidney cells (HEK293) a) Cellular uptake; b) ROS production in cells. 3. ζ-potential a) In water; b) In phosphate-buffered saline (PBS); c) In serum. 4. Autophagy induction: Number of green fluorescent spots per cell. 5. Cell viability. 6. LogP (water-octanol partition coefficient). 7. Metabolic activity of the CYP3A4 enzyme in the liver. 8. Quenching of intrinsic fluorescence of AchE. 9. Binding of PFOS (at pH=6 and pH=11). 10. Amount of adsorbed protein. 11. AchE inhibition. Molecular modeling and calculations of structural descriptors were performed for all compounds to enable further QSPR modeling. Product Description popup.authors Illiushko Nataliia О. Artemenko Anatolii H. Kichova Mariia Ye. Ohnichenko Liudmyla M. Stelmakh Serhii I. Khromov Oleksandr I. popup.nrat_date 2024-12-25 Close