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Information × Registration Number 0221U101088, 0116U008925 , R & D reports Title The search for new caries preventive agents in a number of hexafluorosilicate with biologically active "onium" cations popup.stage_title Head Helmboldt Volodymyr O, Registration Date 13-01-2021 Organization Odessa National Medical University popup.description2  A synthesis of new compound – 3-hydroxymethylpyridinium hexafluorosilicate monohydrate was carried out. According to the X-ray diffraction analysis, the ionic structure I is stabilized by H-bonds OH∙∙∙O, NH∙∙∙F, OH∙∙∙F and contacts CH•••F. The values of solubility I in water, methanol, ethanol (96 %) and dimethylsulfoxide were determined. Adequate 2D QSPR models were developed to analyzed the water solubility of ammonium hexafluorosilicates. Model M1 examined the influence of various physicochemical and structural factors on the water solubility of the ammonium hexafluorosilicates. QSPR model M2 could predict the solubility of new compounds of the studied type with satisfactory accuracy. A virtual analysis of the biological activity and lipophylicity of commercially available pyridine derivatives containing anti-inflammatory activity pharmacophores as possible candidate for synthesis of anticaries agents was carried out. According to the calculations, all the studied pyridine derivatives can be classified as low toxic «drug-like» compounds. Product Description popup.authors Anisimov Volodymyr Yu Gelmboldt Volodymyr O Lytvynchuk Iryna V Pristupa Bogdan V Rozhkovsky Yaroslav V Shyshkin Ivan O popup.nrat_date 2021-01-13 Close