Abstract

COTES OYAGA, Sandra; COTUA VALDES, José; BORJA PAEZ, Sigrid  and  HURTADO MARQUEZ, Keylin. Molecular modeling of the 9-aminoacridines interactions with nucleic acids. Salud, Barranquilla [online]. 2013, vol.29, n.3, pp.351-359. ISSN 0120-5552.

Objectives: To calculate a set of molecular descriptors of a group of 9-aminoacridines (9-AA 2 a-e), of DNA base pairs adenine-thymine (AT) and guanine-cytosine (GC) and their respective complexes. Materials and Methods: Molecular geometries of 9-AA 2 a-e and DNA base pairs were optimized using the DFT B3LYP/6-31G ** method. The properties of the isolated 9-AA 2 a-e and stable interactions with AT and GC were studied using the same method. Results: The results showed that 9-AA 2 a-e have large charges, high dipole moments and high polarizabilities, properties which are decisive for intermolecular interaction studies. 9-AA 2 a-e are electron acceptors while base pairs are electron donors. Conclusions: 9-AA 2(d) showed the strongest intermolecular interactions with DNA base pairs and 9-AA 2(b) the weakest.

Keywords : DNA; 9-Aminoacridines; DFT calculations.

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