Literature DB >> 19195887

Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo.

Rainer Machauer1, Kurt Laumen, Siem Veenstra, Jean-Michel Rondeau, Marina Tintelnot-Blomley, Claudia Betschart, Anne-Lise Jaton, Sandrine Desrayaud, Matthias Staufenbiel, Sabine Rabe, Paolo Paganetti, Ulf Neumann.   

Abstract

The macrocyclic peptidic BACE-1 inhibitors 2a-c show moderate enzymatic and cellular activity. By exchange of the hydroxyethylene- to ethanolamine-transition state mimetic the peptidic character was reduced, providing the highly potent and selective inhibitor 3. Variation of the P' moiety resulted in the macrocyclic inhibitor 14. Both macrocycles show inhibition of BACE-1 in the brain of APP51/16 transgenic mice, 3 (NB-544) after intravenous and 14 (NB-533) after oral application.

Entities:  

Mesh：

Substances：

Year:  2009        PMID： 19195887     DOI： 10.1016/j.bmcl.2009.01.055

Source DB:  PubMed          Journal:  Bioorg Med Chem Lett        ISSN： 0960-894X            Impact factor:   2.823


  10 in total

1.  Blinded prediction of protein-ligand binding affinity using Amber thermodynamic integration for the 2018 D3R grand challenge 4.

Authors:  Junjie Zou; Chuan Tian; Carlos Simmerling
Journal:  J Comput Aided Mol Des       Date:  2019-09-25       Impact factor: 3.686

2.  The role of human in the loop: lessons from D3R challenge 4.

Authors:  Oleg V Stroganov; Fedor N Novikov; Michael G Medvedev; Artem O Dmitrienko; Igor Gerasimov; Igor V Svitanko; Ghermes G Chilov
Journal:  J Comput Aided Mol Des       Date:  2020-01-21       Impact factor: 3.686

3.  D3R Grand Challenge 4: ligand similarity and MM-GBSA-based pose prediction and affinity ranking for BACE-1 inhibitors.

Authors:  Sukanya Sasmal; Léa El Khoury; David L Mobley
Journal:  J Comput Aided Mol Des       Date:  2019-11-28       Impact factor: 3.686

4.  D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.

Authors:  Conor D Parks; Zied Gaieb; Michael Chiu; Huanwang Yang; Chenghua Shao; W Patrick Walters; Johanna M Jansen; Georgia McGaughey; Richard A Lewis; Scott D Bembenek; Michael K Ameriks; Tara Mirzadegan; Stephen K Burley; Rommie E Amaro; Michael K Gilson
Journal:  J Comput Aided Mol Des       Date:  2020-01-23       Impact factor: 3.686

Review 5.  The structural evolution of β-secretase inhibitors: a focus on the development of small-molecule inhibitors.

Authors:  Stefania Butini; Simone Brogi; Ettore Novellino; Giuseppe Campiani; Arun K Ghosh; Margherita Brindisi; Sandra Gemma
Journal:  Curr Top Med Chem       Date:  2013       Impact factor: 3.295

Review 6.  BACE1 (β-secretase) inhibitors for the treatment of Alzheimer's disease.

Authors:  Arun K Ghosh; Heather L Osswald
Journal:  Chem Soc Rev       Date:  2014-10-07       Impact factor: 54.564

7.  Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset.

Authors:  Eddy Elisée; Vytautas Gapsys; Nawel Mele; Ludovic Chaput; Edithe Selwa; Bert L de Groot; Bogdan I Iorga
Journal:  J Comput Aided Mol Des       Date:  2019-11-01       Impact factor: 3.686

8.  BACE-1 inhibition prevents the γ-secretase inhibitor evoked Aβ rise in human neuroblastoma SH-SY5Y cells.

Authors:  Anne Jämsä; Oscar Belda; Michael Edlund; Erik Lindström
Journal:  J Biomed Sci       Date:  2011-10-21       Impact factor: 8.410

9.  Exploring the binding of BACE-1 inhibitors using comparative binding energy analysis (COMBINE).

Authors:  Shu Liu; Rao Fu; Xiao Cheng; Sheng-Ping Chen; Li-Hua Zhou
Journal:  BMC Struct Biol       Date:  2012-08-27

10.  Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen.

Authors:  Ajay N Jain; Ann E Cleves; Qi Gao; Xiao Wang; Yizhou Liu; Edward C Sherer; Mikhail Y Reibarkh
Journal:  J Comput Aided Mol Des       Date:  2019-05-03       Impact factor: 3.686
  10 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.