Structure-based de novo design and biochemical evaluation of novel BRAF kinase inhibitors

2012 ◽  
Vol 22 (2) ◽  
pp. 1027-1030 ◽  
Author(s):  
Hwangseo Park ◽  
Yujeong Jeong ◽  
Sungwoo Hong
Keyword(s):  
Kinase Inhibitors ◽  
De Novo ◽  
De Novo Design ◽  
Biochemical Evaluation

de novo Design and synthesis of N-benzylanilines as new candidates for VEGFR tyrosine kinase inhibitors

2008 ◽  
Vol 6 (6) ◽  
pp. 979 ◽  
Author(s):  
Masaharu Uno ◽  
Hyun Seung Ban ◽  
Wataru Nabeyama ◽  
Hiroyuki Nakamura
Keyword(s):  
Tyrosine Kinase ◽  
Tyrosine Kinase Inhibitors ◽  
Kinase Inhibitors ◽  
De Novo ◽  
De Novo Design ◽  
Design And Synthesis

De novo design of VEGFR-2 tyrosine kinase inhibitors based on a linked-fragment approach

2016 ◽  
Vol 22 (9) ◽  
Author(s):  
Yi-zhou Liu ◽  
Xiao-li Wang ◽  
Xin-ying Wang ◽  
Ri-lei Yu ◽  
Dong-qing Liu ◽  
...  
Keyword(s):  
Tyrosine Kinase ◽  
Tyrosine Kinase Inhibitors ◽  
Kinase Inhibitors ◽  
De Novo ◽  
De Novo Design

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
Keyword(s):  
Kinase Inhibitors ◽  
De Novo ◽  
Acetylcholinesterase Inhibitors ◽  
De Novo Design ◽  
Type Ii ◽  
Extended Application

scholarly journals Structure-Based Virtual Screening and De Novo Design of PIM1 Inhibitors with Anticancer Activity from Natural Products

2021 ◽  
Vol 14 (3) ◽  
pp. 275
Author(s):  
Hwangseo Park ◽  
Jinwon Jeon ◽  
Kewon Kim ◽  
Soyeon Choi ◽  
Sungwoo Hong
Keyword(s):  
Natural Products ◽  
Virtual Screening ◽  
Kinase Inhibitors ◽  
De Novo ◽  
Binding Free Energy ◽  
De Novo Design ◽  
Breast Cancer Cell Lines ◽  
Free Energy Function ◽  
Pim1 Kinase ◽  
Starting Point

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.

scholarly journals De Novo Design of Protein Kinase Inhibitors by in Silico Identification of Hinge Region-Binding Fragments

2013 ◽  
Vol 8 (5) ◽  
pp. 1044-1052 ◽  
Author(s):  
Robert Urich ◽  
Grant Wishart ◽  
Michael Kiczun ◽  
André Richters ◽  
Naomi Tidten-Luksch ◽  
...  
Keyword(s):  
Protein Kinase ◽  
In Silico ◽  
Kinase Inhibitors ◽  
De Novo ◽  
De Novo Design ◽  
Protein Kinase Inhibitors ◽  
Hinge Region ◽  
In Silico Identification

De novo design and optimization of Aurora A kinase inhibitors

2013 ◽  
Vol 4 (3) ◽  
pp. 1229 ◽  
Author(s):  
Tiago Rodrigues ◽  
Filip Roudnicky ◽  
Christian P. Koch ◽  
Takayuki Kudoh ◽  
Daniel Reker ◽  
...  
Keyword(s):  
Kinase Inhibitors ◽  
De Novo ◽  
De Novo Design ◽  
Aurora A Kinase ◽  
Aurora A ◽  
Design And Optimization
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