On the role of stereo-electronic effects in tuning the selectivity and rate of DNA alkylation by duocarmycins.

Abstract

The role of local geometric and stereo-electronic effects in tuning the alkylation of DNA by duocarmycins has been analyzed by an integrated computational tool rooted in the density functional theory and the polarizable continuum model. Our study points out that together with steric accessibility, different electronic delocalisations also contribute to… (More)

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@article{Cimino2006OnTR, title={On the role of stereo-electronic effects in tuning the selectivity and rate of DNA alkylation by duocarmycins.}, author={Paola Cimino and Giuseppe Bifulco and Raffaele Riccio and Luigi Gomez-Paloma and Vincenzo Barone}, journal={Organic & biomolecular chemistry}, year={2006}, volume={4 7}, pages={1242-51} }