scholarly journals Template-Based de Novo Design for Type II Kinase Inhibitors and Its Extended Application to Acetylcholinesterase Inhibitors

Molecules ◽  
2013 ◽  
Vol 18 (11) ◽  
pp. 13487-13509 ◽  
Author(s):  
Bo-Han Su ◽  
Yi-Syuan Huang ◽  
Chia-Yun Chang ◽  
Yi-Shu Tu ◽  
Yufeng Tseng
2008 ◽  
Vol 6 (6) ◽  
pp. 979 ◽  
Author(s):  
Masaharu Uno ◽  
Hyun Seung Ban ◽  
Wataru Nabeyama ◽  
Hiroyuki Nakamura

2011 ◽  
Vol 9 (4) ◽  
pp. 1169-1188 ◽  
Author(s):  
Yushma Bhurruth-Alcor ◽  
Therese Røst ◽  
Michael R. Jorgensen ◽  
Christos Kontogiorgis ◽  
Jon Skorve ◽  
...  

2016 ◽  
Vol 22 (9) ◽  
Author(s):  
Yi-zhou Liu ◽  
Xiao-li Wang ◽  
Xin-ying Wang ◽  
Ri-lei Yu ◽  
Dong-qing Liu ◽  
...  

2021 ◽  
Vol 14 (3) ◽  
pp. 275
Author(s):  
Hwangseo Park ◽  
Jinwon Jeon ◽  
Kewon Kim ◽  
Soyeon Choi ◽  
Sungwoo Hong

Background: the proviral insertion site of Moloney murine leukemia (PIM) 1 kinase has served as a therapeutic target for various human cancers due to the enhancement of cell proliferation and the inhibition of apoptosis. Methods: to identify effective PIM1 kinase inhibitors, structure-based virtual screening of natural products of plant origin and de novo design were carried out using the protein–ligand binding free energy function improved by introducing an adequate dehydration energy term. Results: as a consequence of subsequent enzyme inhibition assays, four classes of PIM1 kinase inhibitors were discovered, with the biochemical potency ranging from low-micromolar to sub-micromolar levels. The results of extensive docking simulations showed that the inhibitory activity stemmed from the formation of multiple hydrogen bonds in combination with hydrophobic interactions in the ATP-binding site. Optimization of the biochemical potency by chemical modifications of the 2-benzylidenebenzofuran-3(2H)-one scaffold led to the discovery of several nanomolar inhibitors with antiproliferative activities against human breast cancer cell lines. Conclusions: these new PIM1 kinase inhibitors are anticipated to serve as a new starting point for the development of anticancer medicine.


2013 ◽  
Vol 8 (5) ◽  
pp. 1044-1052 ◽  
Author(s):  
Robert Urich ◽  
Grant Wishart ◽  
Michael Kiczun ◽  
André Richters ◽  
Naomi Tidten-Luksch ◽  
...  

2013 ◽  
Vol 4 (3) ◽  
pp. 1229 ◽  
Author(s):  
Tiago Rodrigues ◽  
Filip Roudnicky ◽  
Christian P. Koch ◽  
Takayuki Kudoh ◽  
Daniel Reker ◽  
...  

2021 ◽  
Author(s):  
Kyle Orritt ◽  
Juliette Newell ◽  
Thomas Germe ◽  
Lauren Abbott ◽  
Holly Jackson ◽  
...  

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