Abstract
Nucleo de Estudos e Selecao de Biomoleculas da Amazonia, Faculdade de Farmacia, Instituto de Ciencias da Saude,Universidade Federal do Para 66075-110, Belem, PA, BrasilThe metronidazole metabolism has been explained by a mechanism involving single electron trans-fer using quantum chemistry calculations at the B3LYP theory level, together with the 6-31+G(d,p)basis set. These methods were employed to obtain energy (E), ionization potential (IP), spin-densitydistribution, and LUMO and MEPs of the metronidazole. Our results using DFT/B3LYP/6-31+G(d,p)calculations show the ionization potential and spin densities of metronidazole can be used in oxida-tion or reduction prediction of its metabolism. The positive charge radical is stabilized by resonance.These properties were observed by spin density distribution. The bond dissociation energy is relatedwith hydrogen abstraction and a possible hydroxylation via cytochrome P-450. An increase of spindistributions on C
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