Density Functional Computations on 6-Aminouracil: Effect of Amino Group in the 6th Position on the Watson–Crick Base Pair Uridine–Adenosine

M. Alcolea Palafox; V. K. Rastogi

doi:10.1071/CH15793

RESEARCH ARTICLE

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Density Functional Computations on 6-Aminouracil: Effect of Amino Group in the 6th Position on the Watson–Crick Base Pair Uridine–Adenosine

M. Alcolea Palafox ^A ^D and V. K. Rastogi ^B ^C ^D

+ Author Affiliations

- Author Affiliations

^A Nofima AS, Norwegian Institute of Food, Fisheries and Aquaculture Research, Osloveien 1, 1430 Ås, Norway.

^B Internet Lab, R.D. Foundation Group of Institutions, NH-58, Kadrabad, Modinagar (Ghaziabad), India.

^C Indian Spectroscopy Society, KC 68/1, Old Kavinagar, Ghaziabad-201 002, India.

^D Corresponding authors: alcolea@ucm.es; v_krastogi@rediffmail.com

Australian Journal of Chemistry 69(8) 881-889 https://doi.org/10.1071/CH15793
Submitted: 2 July 2015 Accepted: 22 February 2016 Published: 29 March 2016

Abstract

The predicted infrared and Raman spectra of 6-aminouracil in the solid state by density functional theory methods were analyzed and compared with the experimental spectra. The effect of amino substitution in the sixth position of uridine on the stability of the Watson–Crick (WC) base pairs with deoxyadenosine was evaluated. Different WC pairs of 5-aminouridine, 6-aminouridine, and uridine with deoxyadenosine were simulated, and the counterpoise-corrected interaction energies were determined. 6-Aminouridine produces a stronger WC pair than that involving uridine, and its high dipole moment facilitates interaction with water molecules.

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Density Functional Computations on 6-Aminouracil: Effect of Amino Group in the 6th Position on the Watson–Crick Base Pair Uridine–Adenosine

Abstract

References

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