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S V Konovalikhin

Publications and source records attributed to S V Konovalikhin.

2 recordsLinked to original sources
PubMedDate not supplied

[Structure-physiological activity correlation for picolinic acid derivatives based on quantum chemical data].

Correlation between structure and properties for picolinic acid derivatives with and without bimodal effect was evaluated by quantum chemical calculations. Comparative data obtained by SCF MO method in the 3-21G/6-31G* basis indicate lower ionization potential in picolinic acid derivatives with bimodal effect as compared to those lacking this effect. This validates our previous assumption that physiological bimodal effect is defined by the electron structure of the molecules. Quantum chemical calculations allowed us to predict bimodal physiological activity in amino-substituted derivatives of picolinic acid.

Molecular Structure↗
PubMedDate not supplied

[Bimodal physiological effect of picolinic acid derivatives is determined by the zwitterion structure characteristics].

In order to define the mechanism of action and causes for the manifestation of the bimodal physiological effect of certain picolinic acid derivatives we carried out quantum chemical calculations (QCC MO, 3-21G/6-31G* basis) of picolinic acid (1), 3,6-dichloropicolinic acid (2), acepox (3), and tetrapin (4) zwitterions. The exocyclic bond C(pyr)-Cexo is enhanced in zwitterions 3 and 4 with the bimodal physiological effect and loosened in zwitterions 1 and 2 without the effect. Zwitterions of the molecules 1-4 also differ in the pattern of the boundary molecular orbitals and electric charge distribution. On the basis of the obtained data, we propose that the difference in the physiological effect of compounds 1-4 is due to the different behavior of their zwitterions in aqueous solution.

Ions↗