Vol. 337 No. 6 (2026)
DOI https://doi.org/10.18799/24131830/2026/6/5181
Prediction of biological activity of nitrilsilanes and nitrilsiloxanes
Relevance. The need to identify new, effective biocidal additives for motor oils that can prevent microbiological contamination and improve the operational performance of lubricants. Aim. To establish structure–function relationships and to develop predictive equations for evaluating and forecasting the antimicrobial and fungicidal activities of organoelement compounds based on nitrile silanes and nitrile siloxanes. For these purposes, indices of reactivity were obtained, including frontier orbital energies (highest occupied molecular orbital and lowest unoccupied molecular orbital), the global electrophilicity index of the studied nitrile silanes and nitrile siloxanes, and values of their biological activity in M-10 oil. Additionally, theoretical calculations and experimental data were compared with the reference compound, sodium pentachlorophenolate. Methods. Mathematical modeling, statistical methods, computational experiment, and the hybrid B3LYP method with the 6-31+G(d,p) basis set were employed. The antimicrobial properties of the compounds were investigated using the agar well diffusion method. Results and conclusions. It was shown that organoelement compounds are capable of exhibiting biological activity and can be recommended as biocidal additives. To evaluate the combined effect of all the studied factors on the inhibition zone of microorganism growth, graphical dependencies of the inhibition zones (for a mixture of bacteria and fungi) on the concentrations of the tested organoelement compounds are presented. The factors analyzed include: x1 – difference in energies of frontier orbitals; x2 – mass concentration; x3 – Si–C bond length; x4 – dipole moment; x5 – electrophilicity index. The interpretation of the resulting model (diameter, Y) indicated that factor x1 has the greatest effect on it. Factor x5, with double and triple interactions among various factors also contributing to the response are following in impact. Based on the simulation results, the values of the equation coefficients revealed common and distinctive features in the two models (bactericidal and fungicidal) of the microorganism suppression zone.
For citation: Loginova M.E., Kolchina G.Yu., Guseynova S.N., Movsum-zade N.Ch. Babaev, E.R., Movsumzade E.M. Prediction of biological activity of nitrilsilanes and nitrilsiloxanes. Bulletin of the Tomsk Polytechnic University. Geo Assets Engineering, 2026, vol. 337, no. 6, pp. 25-34. https://doi.org/10.18799/24131830/2026/6/5181
Keywords:
nitrilesilanes, nitrilesiloxanes, organosilicon nitriles, antimicrobial properties, biological activity, modeling, calculation, forecasting
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