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Synthesis, screening and computational investigation of pentacycloundecane-peptoids as potent CSA-HIV PR inhibitors
Uppsala universitet, Medicinska och farmaceutiska vetenskapsområdet, Farmaceutiska fakulteten, Institutionen för läkemedelskemi, Avdelningen för organisk farmaceutisk kemi.
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2012 (engelsk)Inngår i: European Journal of Medicinal Chemistry, ISSN 0223-5234, E-ISSN 1768-3254, Vol. 57, s. 459-467Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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.

sted, utgiver, år, opplag, sider
2012. Vol. 57, s. 459-467
Emneord [en]
Transition state analogs, IC50, Pentacycloundecane diol-peptoid, CSA-HIV-1 wild type C-SA protease, EASY-ROESY, Molecular docking, MD simulations
HSV kategori
Identifikatorer
URN: urn:nbn:se:uu:diva-193042DOI: 10.1016/j.ejmech.2012.06.019ISI: 000312621700047OAI: oai:DiVA.org:uu-193042DiVA, id: diva2:601158
Tilgjengelig fra: 2013-01-28 Laget: 2013-01-28 Sist oppdatert: 2017-12-06bibliografisk kontrollert

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