Registration Number
0226U001299,
(0121U114230)
, R & D reports
Title
634. Synthesis, structure, properties of ammonium hexafluorosilicates with anti-inflammatory and antibacterial activity
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Визначити і проаналізувати спектральні характеристики (ІЧ-, ЯМР 1Н-, 19F-спектроскопія, мас-спектрометрія) амонію гексафторосилікатів. Визначити розчинність солей у воді і неводних розчинниках, ступінь гідролізу у 1•10–4 водних розчинах. Встановити спектр потенційної біологічної активності органічних основ, що входять до складу амонієвих катіонів, з використанням методу PASS-прогнозу.
Head
Helmboldt Volodymyr О., д.х.н.
Registration Date
23-01-2026
Organization
Odessa National Medical University
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To increase the effectiveness of fluoride-containing drugs for the treatment and prevention of caries by using ammonium hexafluorosilicates with anti-inflammatory and antibacterial activity of cations.
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Using the 2D-simplex approach, adequate QSAR PLS models were constructed for the KPI and MI of the studied salts. To confirm the non-randomness of the constructed QSAR models, a randomization procedure (Y-Scrambling) was used. An analysis of the relative contributions of different types of descriptors to the calculated values of the studied properties was carried out. As a result of the structural interpretation of the constructed QSAR models, information was obtained regarding the direction of modification of the structures of ammonium hexafluorosilicates to create more effective and promising anticaries agents. Using molecular design, it was possible to construct a new molecule in which a certain balance of the influence of structural factors provides higher values of anticaries activity indicators than in the molecules of the training sample.
Product Description
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Volodymyr O. Helmboldt
Ivan O. Shyshkin
Oleksii V. Nikitin
Tetiana V. Lozhychevska
Khrystyna O. Holubchyk
Ihor V. Ulizko
Natalia S. Fizor
Alona V. Zamkova
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2026-01-23
