N 6 (197) 2025. P. 99–107

ANALYSIS OF THE STRUCTURE INFLUENCE OF AMMONIUM HEXAFLUOROSILICATES ON THEIR ANTI-CARIES ACTIVITY

V. O. Gelmboldt, L. M. Ognichenko, T. A. Sidelnykova, I. O. Shyshkin, V. E. Kuz’min

Odesa National Medical University, Odesa, Ukraine;
V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine, Odesa, Ukraine

DOI 10.32782/2226-2008-2025-6-15

Currently, ammonium hexafluorosilicates (AHFS) are being studied as promising new type of fluorine-containing agents, which, due to their specific mechanism of anti-caries action, have some advantages compared to known fluoride preparations.

The aim of this study was to identify, on the basis of the developed QSAR models, the main structural factors of AHFS molecules that determine their anti-caries activity, in particular, caries preventive efficacy and mineralization index.

Materials and methods. A training set consisting of 22 AHFS with cations of different types was formed for build QSAR models. SiRMS approach based on the simplex representation of the molecular structure was used for calculate structural descriptors. The calculation of descriptors was carried out at the 2D level of molecular structure modeling. In this case, the molecule is represented by a structural formula, taking into account the connectivity of atoms in the simplex, the type of atoms and the nature of the bond (single, double, triple, aromatic). It should be noted that the structural parameters were calculated only for organic cations (ammonium fragments), since the anion was always the same – SiF 2–.

Results. 3423 structural descriptors were calculated for each compound. Adequate QSAR PLS models were developed for the caries prevention efficacy and mineralization index of the studied salts. A randomization procedure (Y-Scrambling) was used to confirm the non-randomness of the developed QSAR models. An analysis of the relative contributions of different types of descriptors to the calculated values of the studied properties was performed.

Conclusions. 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 caries prophylactic 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 anti-caries activity characteristics than in the molecules of the training set.

Key words: anti-caries agents, caries prevention efficacy, mineralization index, SiRMS – simplex representation of molecular structure, QSAR.

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