The geometry of intercalation complex of antitumor mitoxantrone and ametantrone with DNA: molecular dynamics simulations.
Acta Biochim Pol
; 45(1): 1-11, 1998.
Article
en En
| MEDLINE
| ID: mdl-9701490
ABSTRACT
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 favourable 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 favourable energy. The molecular nature of interactions responsible for those differences has been discussed.
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Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Simulación por Computador
/
ADN
/
Modelos Moleculares
/
Sustancias Intercalantes
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Antineoplásicos
Idioma:
En
Revista:
Acta Biochim Pol
Año:
1998
Tipo del documento:
Article
País de afiliación:
Polonia