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Quantum Chemical and Biochemical Study on Antioxidant Properties of Halogenated Boroxine K2[B3O3F4OH]

The boron heterocyclic compound dipottasium trioxohydroxytetraflourotriborate, K2[B3O3F4OH] has been listed as a promising new therapeutic for the epidermal changes treatment. In order to elucidate its free radical scavenging activity, several appropriate thermodynamic molecular descriptors were calculated with the help of quantum-chemistry methods and their values were compared with the data obtained for ascorbic acid, trimethlyboroxine and trimethoxyboroxine. Considering the results, it may be suggested that the single electron transfer followed by proton transfer (SET-PT) is more favourable reaction pathway than hydrogen atom transfer (HAT) for the halogenated boroxine K2[B3O3F4OH]. Experimental support is provided by evaluating the in-vitro antioxidant activity of the investigated compounds in terms of their ferric-reducing antioxidant power (FRAP). Our study reveals that all three examined boroxines are extremely weak antioxidants.

halogenated boroxine ; molecular modelling ; antioxidant activity ; reaction mechanism ; FRAP

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