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A theoretical investigation of the intercalative binding of 7-H pyrido[4.3C]carbazole chromophore into a d(CpG)2 minihelix

✍ Scribed by Rachid Maroun; Nohad Gresh

Book ID: 102763499
Publisher: Wiley (John Wiley & Sons)
Year: 1989
Tongue: English
Weight: 832 KB
Volume: 28
Category: Article
ISSN: 0006-3525
DOI: 10.1002/bip.360280405

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✦ Synopsis

Theoretical computations are performed of the intercalative binding to a model d(CpC), minihelix of 7-H pyridd4.3C]carbazole, the precursor of the antitumor bisintercalating drug ditercalinium. The conformations of the intercalation site are generated by the AGNAS procedure (algorithm to generate nucleic acid structures) of Miller and co-workers. The Egand-nucleotide interactions and the nucleotide conformational energies are computed with the SIBFA procedures (sum of interactions between fragments ab initio computed), which use formulas of empirical origin that reproduce ab initio SCF (self-consistent field) computations. Among the candidate intercalation sites most favored energetically, one has a pattern of conformational angles related to the one determined crystallographically by Sobell et al. in a series of x-ray structural studies of small intercalator-dinucleotide monophosphate complexes. Optimal values of the unwinding angle, found in the range of -12" to -14O, are consistent with available experimental data on DNA.

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