The geometry of intercalation complex of antitumor mitoxantrone and ametantrone with DNA: Molecular dynamics simulations

• Autorzy: Mazerski J. , Martelli S. , Borowski E.
• Języki publikacji: EN

Abstrakty

EN

Intercalative binding of the antitumor drugs ametantrone and mitoxantrone to the dodecamer duplex d(CGCGAGCTCGCG)2 was studied by applying molecular dynamics in water with the GROMOS 87 force field. A number of reasonable binding orientations were tested by short pre-simulations. It was shown that in energetically favorable orientation the anthraquinone chromophore is perpendicular to the direction of inter-base hydrogen bonds. Helically shaped side-chains of the drugs fit to the minor groove. The best orientation obtained in pre-simulations was applied in the main simulations. Small but significant differences were found between structures of intercalation complexes of the two drugs with the dodecamer duplex, the mitoxantrone complex possessing more favorable energy. The molecular nature of interactions responsible for those differences has been discussed.

Słowa kluczowe

EN

intercalation; antitumour drug; molecular simulation; mitoxantrone; ametantrone; anthracenedione; molecular dynamics

• Wydawca: -
• Czasopismo: Acta Biochimica Polonica
• Rocznik: 1998
• Tom: 45
• Numer: 1
• Opis fizyczny: p.1-11,fig.

Twórcy

autor

Mazerski J.

• Technical University of Gdansk, G.Narutowicza 11-12, 80-952 Gdansk, Poland

autor

Martelli S.

autor

Borowski E.

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