Riboflavin (2 ) plays a key role in the energy metabolism and is required for different cellular processes. While the biosynthesis of 2  from 6,7-dimethyl-8-ribityllumazine (1 ) is catalyzed by riboflavin synthase, this transformation has also been reported without a catalyst under mild conditions (Figure 1).There have been several mechanistic proposals for this transformation, but there is no general consensus on mechanism. We present M06-2X and B3LYP calculations for different pathways of the uncatalyzed riboflavin formation discussed in the literature.  Figure 1: Synthesis of riboflavin (2 , R = D-ribityl) from 6,7-dimethyl-8-ribityllumazine (1 ).

Theoretical exploration of the mechanism of riboflavin formation

244th National Meeting (2012)

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