QSAR modeling for antioxidant activity of novel N3 substituted 5,7-dimethyl-3Н-thiazolo[4,5-b]pyridin-2-ones

personАвтори: B. Zimenkovsky, I. Chaban, I. Myrko, O. Klenina, S. Harkov, T. Chaban, V. Ogurtsov


The intensive researches have been focused on the novel five-membered heterocyclic systems synthesis in nowadays organic, pharmaceutical and medical chemistry as the promising drug candidates whose quotient among the existing drugs is significant. Thiazolopyridines have the wide range of biological actions on account of their iso-steric to pyrine and pyrimidine bases structure. Therefore functional modification of the mentioned heterocyclic system and its novel analogs biological activity evaluation is actually purposeful.

A series of N3 substituted 5,7-dimethyl-6-phenylazo-3Н-thiazolo[4,5-b]pyridine-2-one derivatives were evaluated in vitro for their free radicals scavenging effect which allowed to identify three lead compounds possessing considerable antioxidant action.

QSAR studies for the compounds were performed incorporating 1D, 2D, 3D and quantum-chemical descriptors into respective models as their computation involved integration of the relevant molecular information regarding molecular composition, atom-centered fragments, size, shape, symmetry, atoms and distances distribution in the geometrical representation of the molecules.It had been demonstrated statistically that achieved QSAR models (possessed considerable R2Q2F values) could be used for identifying novel antioxidant agents based on the same congeneric series which may be considered as the systematic approach for rational design and virtual screening of novel3Н-thiazolo[4,5-b]pyridine-2-one derivatives as drug candidates.

Етикети: , , , ,