Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors

Journal of Cheminformatics, Mar 2014

Jens Kunze, Nickolay Todoroff, Tiago Rodrigues, Petra Schneider, Gisbert Schneider

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Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors

Jens Kunze 0 1 Nickolay Todoroff 0 1 Tiago Rodrigues 0 1 Petra Schneider 0 1 Gisbert Schneider 0 1 0 Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH) , Zurich , Switzerland 1 References 1. Weisel M , Proschak E, Schneider G: Chem Cent J 2007, 1:7. 2. Weisel M, Geppert T, Schneider P, Hoy B, Wessler S, Schneider G: PLoS One 2011, 6:3 We present the discovery of innovative low molecular weight inhibitors against human immunodeficiency virus 1 (HIV-1) protease. Structure-based virtual screening focused on potential allosteric surface cavities revealed these compounds [1]. To identify and prioritize such cavities we performed a molecular dynamics simulation were we concentrated on flexible and transient potential binding sites. For several time-points of the simulation we computed receptor-derived pharmacophore models in the so-called hinge region ('Exo site') and screened a large screening compound library [2]. The most potent hit shows inhibition in a non-competitive mode of action. - Publish with ChemistryCentral and every scientist can read your work free of charge Open access provides opportunities to our colleagues in other parts of the globe, by allowing anyone to view the content free of charge. W. Jeffery Hurst, The Hershey Company. available free of charge to the entire scientific community peer reviewed and published immediately upon acceptance cited in PubMed and archived on PubMed Central yours you keep the copyright Submit your manuscript here: http://www.chemistrycentral.com/manuscript/


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Jens Kunze, Nickolay Todoroff, Tiago Rodrigues, Petra Schneider, Gisbert Schneider. Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors, Journal of Cheminformatics, 2014, P48, DOI: 10.1186/1758-2946-6-S1-P48