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Bulletin of the Chemical Society of Ethiopia

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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

M. Monajjemi*, A. Abedi, H. Passdar

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.
KEY WORDS: 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


Bull. Chem. Soc. Ethiop. 2006, 20(1), 133-142.



http://dx.doi.org/10.4314/bcse.v20i1.21152
AJOL African Journals Online