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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 15, Number 4
BKCSDE 15(4)
April 20, 1994 

 
Title
Mo study of Hydride Transfer between NADH and Flavin Nucleotides
Author
Byung-Kak Park, Seong-Tak Doh, Gwan-Su Son, Jong-Mun Kim, Gab-Yong Lee
Keywords
Abstract
The mechanism has been MO-theoretically described for the reaction of NADH and flavin nucleotides. Their bioactive regions were found to be the part forming transbutadiene type in the molecular by examing the respective HOMO and LUMO electron densities of nicotinamide ring and isoalloxazine ring of flavin. The elecron densities of 1, 2, 3 and 4 positions of the transbutadiene part were found to be considerably larger than those of any other positions in the molecules. A loose molecular complex, which stacks with congruity between C(4) of nicotinamide ring and N(5) of the isoalloxazine ring, was estimated to be formed by calculating the quantities of charge transfer occuring through 1, 2, 3 and 4 positions between them. Accordingly, we propose the mechanism that molecular complex first would be formed and follwed by the hydride transfer.
Page
291 - 293
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