Correlation between structure and physiological activity for picolinic acid derivatives revealed by quantum chemical calculations

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