Abstract
The structural and electronic properties of 1-(5-Hydroxymethyl - 4 -[ 5 - (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]-tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The geometry of the molecule is optimized at the level of Austin Model 1 (AM1), and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moment of the AHE molecule is about 2.6 and 2.3 Debyes by AM1 and DFT methods respectively, This property of AHE makes it an active molecule with its environment, that is AHE molecule may interacts with its environment strongly in solution.
Highlights
AZT is an anti-HIV drug that reduces the amount of virus in the body
AZT is one of the nucleoside reverse transcriptase inhibitors (NRTIs).[1]. These drugs work by disrupting an HIV protein or enzyme called reverse transcriptase which is involved in the production of new viruses
A much more modified nucleoside 1-(5-Hydroxymethyl-4–[5–(5-oxo-5-piperidin1-yl-penta-1,3-dienyl)–benzo[1, 3]dioxol-2-yl]tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine2,4dione (AHE), which is active against AZT-resistant viruses
Summary
AZT is an anti-HIV drug that reduces the amount of virus in the body. Anti-HIV drugs, such as AZT slow down or prevent damage to the immune system, and reduce the risk of developing AIDS-related illnesses. (1999) against HIV and AIDS by using a combination of AZT.[11,12,13,14,15,16,17,18] A much more modified nucleoside 1-(5-Hydroxymethyl-4–[5–(5-oxo-5-piperidin1-yl-penta-1,3-dienyl)–benzo[1, 3]dioxol-2-yl]tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine2,4dione (AHE), which is active against AZT-resistant viruses.
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