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The comparison of structure and property of AZT conformers and its analogue CS-87 using density functional theory calculations: a study of anti-aids

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Author(s): M. Monajjemi | A. Abedi | H. Passdar

Journal: Bulletin of the Chemical Society of Ethiopia
ISSN 1011-3924

Volume: 20;
Issue: 1;
Start page: 133;
Date: 2006;
Original page

Keywords: 3'-Azido-3'-deoxythymidine (AZT) | 3'-Azido-2' | 3'-dideoxyuridine (CS-87) | Inhibitors of HIV-1 replication | Causative agents of AIDS | AZT conformers | Abinitio | Density functional theory

ABSTRACT
The compounds 3'-azido-3'-deoxythymidine (AZT), 3'-azido-2',3'-dideoxyuridine (CS-87) are active inhibitors of HIV-1 replication, the causative agents of AIDS. We report Abinitio, DFT results of two AZT conformers; A-AZT and CS-87 by different basis sets and on structural and electronic properties. It is shown that A-AZT and CS-87 are similar in structure and properties. The B-AZT conformer is different from them interestingly and it is predicted that B-AZT is to be the active form of AZT.

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