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Hydration change on complexation of aromatic ligands with DNA: molecular dynamics simulations
Aim. Analysis of the hydration changes at formation of DNA complexes with biologically active aromatic compounds (BAC): antibiotics actinomycin D, daunomycin, nogalamycin, novantrone and mutagens ethidium bromide and proflavine. Methods. Molecular dynamics simulations. Results. The hydration indexes...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Інститут молекулярної біології і генетики НАН України
2010
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| Series: | Вiopolymers and Cell |
| Subjects: | |
| Online Access: | http://dspace.nbuv.gov.ua/handle/123456789/153856 |
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| Summary: | Aim. Analysis of the hydration changes at formation of DNA complexes with biologically active aromatic compounds (BAC): antibiotics actinomycin D, daunomycin, nogalamycin, novantrone and mutagens ethidium bromide and proflavine. Methods. Molecular dynamics simulations. Results. The hydration indexes for double-helical DNA and ligands in a free and complexed states were calculated. A critical analysis of modern ideas about changing water environment at binding of aromatic ligands to DNA was performed. Conclusions. It is shown that upon binding of aromatic BAC with DNA a significant (from 2.6 for novantrone to 13.1 for actinomycin D) liberation of water molecules out of hydration shells with the disruption of hydrogen bonds takes place. |
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