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2007 | 5 | 4 | 1064-1072
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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. [...]
Wydawca

Czasopismo
Rocznik
Tom
5
Numer
4
Strony
1064-1072
Opis fizyczny
Daty
wydano
2007-12-01
online
2007-12-01
Twórcy
  • Department of Chemistry, Nizam College, Osmania University, Basheer Bagh, Hyderabad, India, 500 001, drmvl@osmania.ac.in
autor
  • Department of Chemistry, Nizam College, Osmania University, Basheer Bagh, Hyderabad, India, 500 001, sivan.sreekanth@gmail.com
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-007-0040-x
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