Computational design of novel cyclic urea as HIV-1 protease inhibitor |
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Authors: | Manga Vijjulatha S Sree Kanth |
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Institution: | (1) Department of Chemistry, Nizam College, Osmania University, Basheer Bagh, Hyderabad, India, 500 001 |
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Abstract: | A series of novel cyclic urea molecules 5,6-dihydroxy-1,3-diazepane-2,4,7-trione as HIV-1 protease inhibitors were designed
using computational techniques. The designed molecules were compared with the known cyclic urea molecules by performing docking
studies, calculating their ADME (Absorption, Distribution, Metabolism, and Excretion) properties and protein ligand interaction
energy. These novel molecules were designed by substituting the P
1/P′
1 positions (4
th
and 7
th
position of 1, 3-diazepan-2-one) with double bonded oxygens. This reduces the molecular weight and increases the bioavailability,
indicating better ADME properties. The docking studies showed good binding affinity towards HIV-1 protease. The biological
activity of these inhibitors were predicted by a model equation generated by the regression analysis between biological activity
(log 1/K
i
) of known inhibitors and their protein ligand interaction energy. The synthetic studies are in progress.
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Keywords: | HIV-1 protease inhibitor docking energy of complexation protein ligand interaction energy |
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