Computational design of novel cyclic urea as HIV-1 protease inhibitor

• Authors: Manga Vijjulatha , S. Kanth
• Languages of publication: EN

Abstracts

EN

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 (4th and 7th 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. [...]

Keywords

EN

HIV-1 protease; inhibitor; docking; energy of complexation; protein ligand interaction energy

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2007
• Volume: 5
• Issue: 4
• Pages: 1064-1072

Dates

published

1 - 12 - 2007

online

1 - 12 - 2007

Contributors

author

Manga Vijjulatha

• Department of Chemistry, Nizam College, Osmania University, Basheer Bagh, Hyderabad, India, 500 001

author

S. Kanth

• Department of Chemistry, Nizam College, Osmania University, Basheer Bagh, Hyderabad, India, 500 001

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Identifiers

DOI

10.2478/s11532-007-0040-x