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Ab initio molecular orbital and force field calculations on the interaction of daunomycin with GC base-pair and intercalation within DNA

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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
 
Creator Sarma, Rajib L
Kalita, Rituraj
Karim, Murshida
Bezbaruah, Bipul
Medhi, C
 
Subject Ab initio
Force field
DNA
Interacalation
Daunomycin
 
Description 1605-1610
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.
 
Date 2008-10-22T07:37:40Z
2008-10-22T07:37:40Z
2008-10
 
Type Article
 
Identifier 0376-4699
http://hdl.handle.net/123456789/2261
 
Language en_US
 
Publisher CSIR
 
Source IJCB Vol.47B(10) [October 2008]