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2000 | 47 | 1 | 65-78
Article title

The intercalation of imidazoacridinones into DNA induces conformational changes in their side chain.

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EN
Abstracts
EN
Imidazoacridinones (IAs) are a new group of highly active antitumor compounds. The intercalation of the IA molecule into DNA is the preliminary step in the mode of action of these compounds. There are no experimental data about the structure of an intercalation complex formed by imidazoacridinones. Therefore the design of new potentially better compounds of this group should employ the molecular modelling techniques. The results of molecular dynamics simulations performed for four IA analogues are presented. Each of the compounds was studied in two systems: i) in water, and ii) in the intercalation complex with dodecamer duplex d(GCGCGCGCGCGC)2. Significant differences in the conformation of the side chain in the two environments were observed for all studied IAs. These changes were induced by electrostatic as well as van der Waals interactions between the intercalator and DNA. Moreover, the results showed that the geometry of the intercalation complex depends on: i) the chemical constitution of the side chain, and ii) the substituent in position 8 of the ring system.
Publisher

Year
Volume
47
Issue
1
Pages
65-78
Physical description
Dates
published
2000
received
1999-10-25
Contributors
author
  • Department of Pharmaceutical Technology and Biochemistry, Faculty of Chemistry, Technical University of Gdańsk, G. Narutowicza 11/12, 80-952 Gdańsk, Poland
  • Department of Pharmaceutical Technology and Biochemistry, Faculty of Chemistry, Technical University of Gdańsk, G. Narutowicza 11/12, 80-952 Gdańsk, Poland
References
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Document Type
Publication order reference
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YADDA identifier
bwmeta1.element.bwnjournal-article-abpv47i1p65kz
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