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Selected Thermodynamic Parameters of Antioxidant Activity of Coumarin Based Heterocyclic Compounds

Coumarin and coumarin derivatives are bioactive compounds that have an important role in medicinal chemistry. These compounds are also very powerful antioxidants that successfully scavenge free radicals and prevent or alleviate oxidative stress. The antioxidant potential of selected heterocyclic compounds containing coumarin core was investigated theoretically, the focus of this study was on hydrogen atom transfer mechanism (HAT) and sequential electron transfer followed by proton transfer mechanism (SET-PT). Using MOPAC2012 PM7, reaction enthalpies related to the cleavage of O–H, N–H and C–H bonds via selected mechanisms of free radical scavenging were studied and calculated. The effect of the position of the hydroxyl group, as well as other functional groups, on the antioxidant activity was examined.

coumarin ; PM7 ; HAT ; SET-PT

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