A theoretical study on interactions between Berberine as an anticancer drug and DNA

Authors

Department of Applied Chemistry, Ardabil branch, Islamic Azad University, Ardabil, Iran

Abstract

In this study, we present the work on the physicochemical interaction between the anti-cancer alkaloid
berberine (BRB) and DNA with the purpose of designing drugs that interact more with DNA. Molecular
modeling on the complex formed between berberine and DNA presented that this complex was undeniably
fully able of participating in the formation of a stable intercalation site. Besides, the molecular geometries of
berberine and the DNA bases (Adenine, Guanine, Cytosine and Thymine) were optimized with the aid of the
B3LYP/6-31G method. This intercalator has a large polarizability and is a good electron acceptor, while base
pairs are good electron donors. B3LYP/6-31G stabilization energies of intercalator… DNA base pair
complexes are large (-7.65 kcal/mol for AT···BRB and -3.58 kcal/mol for GC···BRB). It was eventually
concluded that the dispersion energy and the electrostatic interaction influenced the stability of the
intercalator···DNA base pair complexes. The results exhibited that the BRB changes affected the DNA
structure with reference to the bond length, the bond angle, the torsion angle and the charges.

Keywords


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