DFT Description of Intermolecular Forces between 9-Aminoacridines and DNA Base Pairs
Joint Authors
Borja Paez, Sigrid
Hurtado Marquez, Keylin
Cotuá Valdés, José
Cotes Oyaga, Sandra
Source
Journal of Theoretical Chemistry
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-09-03
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
The B3LYP method with 6-31G* basis set was used to predict the geometries of five 9-aminoacridines (9-AA 1(a–e)), DNA base pairs, and respective complexes.
Polarizabilities, charge distribution, frontier molecular orbital (FMO), and dipole moments were used to analyze the nature of interactions that allow reasonable drug diffusion levels.
The results showed that charge delocalization, high polarizabilities, and high dipole moments play an important role in intermolecular interactions with DNA.
The interactions of 9-AA 1(a–e) with GC are the strongest.
9-AA 1(d) displayed the strongest interaction and 9-AA 1(b) the weakest.
American Psychological Association (APA)
Cotes Oyaga, Sandra& Cotuá Valdés, José& Borja Paez, Sigrid& Hurtado Marquez, Keylin. 2013. DFT Description of Intermolecular Forces between 9-Aminoacridines and DNA Base Pairs. Journal of Theoretical Chemistry،Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-478722
Modern Language Association (MLA)
Cotes Oyaga, Sandra…[et al.]. DFT Description of Intermolecular Forces between 9-Aminoacridines and DNA Base Pairs. Journal of Theoretical Chemistry No. 2013 (2013), pp.1-8.
https://search.emarefa.net/detail/BIM-478722
American Medical Association (AMA)
Cotes Oyaga, Sandra& Cotuá Valdés, José& Borja Paez, Sigrid& Hurtado Marquez, Keylin. DFT Description of Intermolecular Forces between 9-Aminoacridines and DNA Base Pairs. Journal of Theoretical Chemistry. 2013. Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-478722
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-478722