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Title: Ab initio molecular orbital and force field calculations on the interaction of daunomycin with GC base-pair and intercalation within DNA
Authors: Sarma, Rajib L
Kalita, Rituraj
Karim, Murshida
Bezbaruah, Bipul
Medhi, C
Keywords: Ab initio;Force field;DNA;Interacalation;Daunomycin
Issue Date: Oct-2008
Publisher: CSIR
Abstract: The intercalative binding of daunomycin within dG-dC oligonucleotides has been reported but the contribution of stacking interaction is not clearly known. So the stacking interaction between aglycon ring and GC base pair has been studied. The intercalated structure of daunomycin within dG-dC oligonucleotides is also studied by force field calculation. The stacking energy is found to be not so significant for the stabilization of aglycon ring within GC sequences. Both the stacked structure and the intercalated structure are stabilized at the non steric orientations and the approach of drug towards minor groove is found to be favourable for both the stacking interaction and the intercalation.
Page(s): 1605-1610
ISSN: 0376-4699
Appears in Collections:IJC-B Vol.47B(10) [October 2008]

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