| Autor: |
Loginova, M. E., Kolchina, G. Yu., Babaev, E. R., Movsumzade, E. M. |
| Předmět: |
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| Zdroj: |
Russian Journal of General Chemistry; Jun2024, Vol. 94 Issue 6, p1512-1516, 5p |
| Abstrakt: |
This work establishes the dependences of the biological activity of synthesized dithio- and dithioseleno-containing spatially hindered phenols with α-methylbenzyl groups on the calculated values of the energy parameters of the molecules. For the studied compounds, the values of the electrophilicity index are calculated based on the obtained values of the ionization potentials and electron affinity. Using methods of multiple regression analysis, the dependences of the bactericidal and antifungal properties of the samples on two parameters were established: x1—the energy of the HOMO (highest occupied molecular orbital), and x2—the energy of the LUMO (lowest unoccupied molecular orbital) with a reliability of more than 93%. According to the equations derived based on the antimicrobial properties of bis[n-α-methylbenzyl-m-methyl-2-hydroxyphenyl] disulfides (selenides), three-dimensional graphs of functions were constructed, considering the boundary conditions of the zone of microorganism suppression around the hole on a scale of 0–3 cm. The obtained models show that changes in the energies of the LUMO (x2) have a greater effect on the zone of microorganism suppression than changes in the energies of the HOMO (x1), as indicated by the comparison of the coefficients' values for x2 and x1, respectively. Moreover, the degree of influence of changes in the energies of the boundary molecular orbitals on f antifungal properties is more significant than on bactericidal properties, based on the values of the coefficients of the equations for a mixture of fungi and bacteria at values x1 and x2. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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