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QUANTUM CHEMICAL CALCULATIONS ON THE TWO‐STEP MECHANISM OF PROFLAVIN BINDING TO DNA *
Author(s) -
Pack George R.,
Hashimoto Gail M.,
Loew Gilda H.
Publication year - 1981
Publication title -
annals of the new york academy of sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.712
H-Index - 248
eISSN - 1749-6632
pISSN - 0077-8923
DOI - 10.1111/j.1749-6632.1981.tb50571.x
Subject(s) - intercalation (chemistry) , chemistry , hydrogen bond , dna , quantum chemical , binding energy , kinetics , transition state , crystallography , computational chemistry , stereochemistry , molecule , inorganic chemistry , physics , organic chemistry , catalysis , quantum mechanics , biochemistry
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.