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Synthesis, screening and computational investigation of pentacycloundecane-peptoids as potent CSA-HIV PR inhibitors
Faculty
Pharmacy
Year:
2012
Type of Publication:
Article
Pages:
459-467
Authors:
Soliman, Mahmoud E. S, Sayed, Yasien, Govender, Thavendran, Kruger, Hendrik G, Maguire, Glenn E. M, Makatini, Maya M, Petzold, Katja, Arvidsson, Per I, Honarparvar, Bahareh, Parboosing, Raveen
DOI:
10.1016/j.ejmech.2012.06.019
Journal:
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
Volume:
57
Research Area:
Pharmacology \& Pharmacy
ISSN
ISI:000312621700047
Keywords :
Transition state analogs, IC50, Pentacycloundecane diol-peptoid, CSA-HIV-1 wild type C-SA protease, EASY-ROESY, Molecular docking, MD simulations
Abstract:
Herein, we present the first pentacycloundecane (PCU) diol peptoid derived HIV protease inhibitors with IC50 values ranging from 6.5 to 0.075 mu M. Five derivatives were synthesized in an attempt to understand the structure activity relationship of this class of compounds for HIV protease inhibition. NMR spectroscopy (new Efficient Adiabatic Symmetrized Rotating Overhauser Effect Spectroscopy, EASY-ROESY) was employed to determine the predominant conformation of the active compound. In this study docking studies and MD simulations provided insight into the binding theme of this class of peptoid inhibitors to the CSA-HIV PR active site. Conserved and stable hydrogen bonding between the hydroxyl groups of the inhibitors and the active site Asp25/Asp25' residues were observed from the docking and along the MD trajectories. (C) 2012 Elsevier Masson SAS. All rights reserved.
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