Electronic structure of the azide group in 3′-Azido-3′- deoxythymidine (AZT) compared to small azide compounds
Chen, Fang-Fang and Wang, Feng 2009, Electronic structure of the azide group in 3′-Azido-3′- deoxythymidine (AZT) compared to small azide compounds, Molecules, vol. 14, no. 7, pp. 2656-2668, doi: 10.3390/molecules14072656.
Theoretical calculations for some structural and electronic properties of the azide moiety in the nucleoside reverse transcriptase (RT) inhibitor 3′-azido-3′- deoxythymidine (AZT) are reported. These properties, which include geometrical properties in three dimensional space, Hirshfeld charges, electrostatic potential (MEP), vibrational frequencies, and core and valence ionization spectra, are employed to study how the azide group is affected by the presence of a larger fragment. For this purpose, two small but important organic azides, hydrazoic acid and methyl azide, are also considered. The general features of trans Cs configuration for RNNN fragments is distorted in the large AZT bio-molecule. Hirshfeld charge analysis shows charges are reallocated more evenly on azide when the donor group R is not a single atom. Infrared and photoelectron spectra reveal different aspects of the compounds. In conclusion, the electronic structural properties of the compounds depend on the specific property, the local structure and chemical environment of a species.
Field of Research
030701 Quantum Chemistry 030603 Colloid and Surface Chemistry 030402 Biomolecular Modelling and Design
Socio Economic Objective
970103 Expanding Knowledge in the Chemical Sciences
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