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

Abstract

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