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Molecular mechanics and dynamics study of DNA-furocoumarins complexes: Effect of methylation of the angular derivatives on the intercalation geometry

✍ Scribed by Jean-Philippe Demaret; Jean-Pierre Ballini; Paul Vigny

Publisher: Springer Netherlands
Year: 1993
Tongue: English
Weight: 980 KB
Volume: 7
Category: Article
ISSN: 0920-654X
DOI: 10.1007/bf00125326

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✦ Synopsis

Results of molecular mechanics calculations on intercalation complexes between DNA and angelicin derivatives: angelicin, 4 '-methylangelicin, 5'-methylangelicin, 4,4'-dimethylangelicin, 4,5'-dimethylangelicin, 4,6,4'-trimethylangelicin and 4,6,5'-trimethylangelicin, are presented. The correlation between the presence of methyl groups and an increase in DNA photobinding affinity is discussed on the basis of the molecular structures. The influence of the orientation of the angelicins within the intercalation cavity is also discussed. Finally, the consequences of the dynamical behaviour of angelicin in the intercalation site are studied.

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