Background. The present study investigated a computer search structures pyridine and bipyridine derivatives with a high probability of the existence of anti-inflammatory activity in order to obtain the potential components of the hexafluorosilicates with heterocyclic onium cations and their use as caries-preventive agents.
Methods. Searching structures was performed by adjusting the nitrogen-containing heterocyclic base and a functional group which imparts biological activity. As the base used pyridine, 2,2’-, 4,4’-dipyridine, 2,2’-, 4,4’-dipyridineketon. Assessment of the potential biological activity of heterocyclic bases was performed using the program PASS 11 Professional.
Results. The results of computer analysis showed that among the structures containing the residue of acetic acid greatest probability of having anti-inflammatory activity in derivatives 2,2’-, 4,4’-dipyridineketones. The presence of a residue a-propionic acid in the structure of the molecules greatly increases the probability of the existence of anti-inflammatory activity, especially among the pyridine derivatives and 2,2’-, 4,4’-dipyridineketones.
Conclusions. Our data indicate a high probability of the existence of anti-inflammatory activity of pyridine derivatives and isomeric 2,2’-, 4,4’-dipyridine and 2,2’-, 4,4’-dipyridineketones. It is shown that the introduction of the second residue of acetic acid in the structure of the molecule and the location of propionic acid residue in the g-position relative to the pyridine nitrogen atom greatly increases the likelihood of anti-inflammatory activity. The work opens up a promising direction in purposeful synthesis of new anti-inflammatory drugs and the ability to get on their basis hexafluorosilicates for use as a caries-preventive agents in dental practice.