[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.
Konovalikhin
S V
SV
Institute of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow oblast, Russia.
Boĭkov
P Ia
PIa
Burlakova
E B
EB
D015394:Molecular Structure; D010848:Picolinic Acids / Q000737:chemistry*; D011789:Quantum Theory; D013237:Stereoisomerism; D013329:Structure-Activity Relationship
D010848:Picolinic Acids