A model study on the stacking interaction of phenanthroline ligand with nucleic acid base pairs: An ab initio, MP2 and DFT studies

Pankaj Hazarika, Bipul Bezbaruah, Pranjali Das, Okhil Kumar Medhi, Chitrani Medhi

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Chemistry Department, Gauhati University, P.O Gauhati University, Guwahati-781014, INDIA.

DOI: 10.4236/jbpc.2011.22019                

Abstract

The stacking of phenanthroline(phen) ligand within base pair sequences is one of the important factors for the stabilization of metalphen complex within DNA. The stacking ability of this ligand has been assessed to deduce the base pair selectivity as well as to identify the favored region of intercalation. Different level of theories have been used to predict the favorable regions for stacking interaction of phen ligand with base pair, but the results of MP2/6-31+G(d,p) is found to be reasonably good for monitoring such interactions.

Keywords

Intercalation; Stacking Interaction ;Phenanthroline Ligand; Ab initio; Basis set

Conflicts of Interest

The authors declare no conflicts of interest.

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