Electronic Structure and Partial Charge Distribution of Doxorubicin in Different Molecular Environments
| Autor: | Roger H. French, V. Adrian Parsegian, Amy M. Wen, Rudolf Podgornik, Wai-Yim Ching, Lokendra Poudel, Nicole F. Steinmetz |
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| Rok vydání: | 2015 |
| Předmět: |
Models
Molecular Quantitative Biology::Biomolecules Molecular Structure Chemistry technology industry and agriculture Charge density Electrons DNA Electronic structure Interaction energy Atomic and Molecular Physics and Optics Partial charge Doxorubicin Computational chemistry Ab initio quantum chemistry methods polycyclic compounds Density of states Quantum Theory Molecule Physical and Theoretical Chemistry Solvent effects |
| Zdroj: | ChemPhysChem. 16:1451-1460 |
| ISSN: | 1439-4235 |
| DOI: | 10.1002/cphc.201402893 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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