Electronic structure and partial charge distribution of Doxorubicin in different molecular environments

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Lokendra PoudelWai-Yim Ching

Abstract

The electronic structure and partial charge of doxorubicin (DOX) in three different molecular environments-isolated, solvated, and intercalated in a DNA complex-are studied by first-principles density functional methods. It is shown that the addition of solvating water molecules to DOX, together with the proximity to and interaction with DNA, has a significant impact on the electronic structure as well as on the partial charge distribution. Significant improvement in estimating the DOX-DNA interaction energy is achieved. The results are further elucidated by resolving the total density of states and surface charge density into different functional groups. It is concluded that the presence of the solvent and the details of the interaction geometry matter greatly in determining the stability of DOX complexation. Ab initio calculations on realistic models are an important step toward a more accurate description of the long-range interactions in biomolecular systems.

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Citations

May 30, 2017·The Journal of Physical Chemistry. a·Lokendra PoudelWai-Yim Ching
Jun 6, 2017·The Journal of Physical Chemistry. B·Lokendra PoudelWai-Yim Ching
Dec 14, 2019·Journal of Chemical Information and Modeling·Edvonaldo Florêncio E SilvaNivan B da Costa

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