QUANTUM CHEMICAL CALCULATIONS ON THE TWO‐STEP MECHANISM OF PROFLAVIN BINDING TO DNA*
- 1 May 1981
- journal article
- Published by Wiley in Annals of the New York Academy of Sciences
- Vol. 367 (1) , 240-249
- https://doi.org/10.1111/j.1749-6632.1981.tb50571.x
Abstract
Quantum chemical calculations on the binding of proflavin to DNA lead to a model in which the outside binding to a phosphate group leads to an induced fit in the intercalation receptor site. The calculations suggest hydrogen bonding of the amine groups of the outside bound proflavin to the anionic oxygen of the backbone phosphate. The resulting partial neutralization facilitates the conformational transitions required for intercalation. The results are consistent with the observed preference of proflavin for dCpdG over dGpdC sequences and with the observed kinetics of the binding reaction.Keywords
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