Theoretical Studies of Inhibition Efficienciesquinoline (%IE) Correlated With MolecularOrbital Theory

The concepts of Inhibition Efficiencies(%IE) is incorporated into molecular orbital theory.The order of inhibition efficiency obtained was quinoline which corresponded with the order of most of the calculatedquantum chemical parameters namely EHOMO (highest occupied molecular orbital energy), ELUMO (lowestunoccupied molecular orbital energy), Quantitative structure activity relationship (QSAR) approach has been usedand a correlation of the composite index of some of the quantum chemical parameters was performed to characterizethe inhibition performance of the quinoline studied results showed that the %IE of the quinoline was closely related tosome of the quantum chemical parameters but with varying degrees/order.

کلیدواژه ها:

quinolone ، (DFT)