Structure-Based Optimization of Inhibitors of the Aspartic Protease Endothiapepsin.

Autor: Hartman, Alwin M.¹ a.m.hartman@student.rug.nl, Mondal, Milon¹ m.mondal@rug.nl, Radeva, Nedyalka² radeva.neli@uni-marburg.de, Klebe, Gerhard² Klebe@staff.uni-marburg.de, Hirsch, Anna K. H.¹ a.k.h.hirsch@rug.nl

Publikováno v: International Journal of Molecular Sciences. Aug2015, Vol. 16 Issue 8, p19184-19194. 11p.

Experimental Active-Site Mapping by Fragments: Hot Spots Remote from the Catalytic Center of Endothiapepsin.

Autor: Radeva, Nedyalka¹, Krimmer, Stefan G.¹, Stieler, Martin¹, Kan Fu¹, Xiaojie Wang¹, Ehrmann, Frederik R.¹, Metz, Alexander¹, Huschmann, Franziska U.^1,2, Weiss, Manfred S.², Mueller, Uwe^2,3, Schiebel, Johannes¹, Heine, Andreas¹, Klebe, Gerhard¹ klebe@mailer.uni-marburg.de

Publikováno v: Journal of Medicinal Chemistry. Aug2016, Vol. 59 Issue 16, p7561-7575. 15p.

Structure-Based Design of Inhibitors of the Aspartic Protease Endothiapepsin by Exploiting Dynamic Combinatorial Chemistry.

Autor: Mondal, Milon¹, Radeva, Nedyalka², Köster, Helene², Park, Ahyoung², Potamitis, Constantinos³, Zervou, Maria³, Klebe, Gerhard² Klebe@Staff.Uni‐Marburg.de, Hirsch, Anna K. H.¹ A.K.H.Hirsch@rug.nl

Publikováno v: Angewandte Chemie International Edition. Mar2014, Vol. 53 Issue 12, p3259-3263. 5p.

Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking

Autor: Andreas Heine, J. Wollenhaupt, Ahmed Merabet, Alexander Metz, Hans Dieter Gerber, Niki Messini, Gerhard Klebe, Steffen Glöckner, T. Barthel, Manfred S. Weiss, Simon Huber

Publikováno v: Acta Crystallographica. Section D, Structural Biology
Acta Crystallographica Section D Structural Biology

A workflow to expand crystallographic fragment hits to higher affinity compounds using readily available analogs is described and successfully applied.
In recent years, crystallographic fragment screening has matured into an almost routine exper

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b40531e761f5d6a0eb6b0397ee27e9a2
http://europepmc.org/articles/PMC8411975

Protein‐Templated Hit Identification through an Ugi Four‐Component Reaction**

Autor: Jennifer Herrmann, Rolf Müller, Alaa Alhayek, Peer Lukat, Varsha R. Jumde, Wulf Blankenfeldt, M. Yagiz Unver, Matthias Köck, Martin D. Witte, Walid A. M. Elgaher, Federica Mancini, Anna K. H. Hirsch

Publikováno v: Chemistry (Weinheim an Der Bergstrasse, Germany)
Chemistry (Weinheim an der Bergstrasse, Germany)
Germany
Chemistry – A European Journal
Chemistry-A European Journal, 26(64), 14585-14593. Wiley-VCH Verlag GmbH & Co. KGaA

Kinetic target‐guided synthesis represents an efficient hit‐identification strategy, in which the protein assembles its own inhibitors from a pool of complementary building blocks via an irreversible reaction. Herein, we pioneered an in situ Ugi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0f63ec047fd9b775f368655b848f6624
https://doi.org/10.1002/chem.202002250