scholarly journals An in silico high-throughput screen identifies potential selective inhibitors for the non-receptor tyrosine kinase Pyk2

2017 ◽  
Vol Volume 11 ◽  
pp. 1535-1557 ◽  
Author(s):  
Tomer Meirson ◽  
Abraham Samson ◽  
Hava Gil-Henn
Keyword(s):  
Tyrosine Kinase ◽  
High Throughput ◽  
Receptor Tyrosine Kinase ◽  
In Silico ◽  
High Throughput Screen ◽  
Selective Inhibitors

scholarly journals Application of a novel in silico high-throughput screen to identify selective inhibitors for protein–protein interactions

2010 ◽  
Vol 20 (18) ◽  
pp. 5411-5413 ◽  
Author(s):  
Catherine Joce ◽  
Joshua A. Stahl ◽  
Mitesh Shridhar ◽  
Mark R. Hutchinson ◽  
Linda R. Watkins ◽  
...  
Keyword(s):  
High Throughput ◽  
Protein Interactions ◽  
In Silico ◽  
High Throughput Screen ◽  
Protein Protein Interactions ◽  
Selective Inhibitors

scholarly journals A combinatorial in silico and cellular approach to identify a new class of compounds that target VEGFR2 receptor tyrosine kinase activity and angiogenesis

2012 ◽  
Vol 166 (2) ◽  
pp. 737-748 ◽  
Author(s):  
J Kankanala ◽  
AM Latham ◽  
AP Johnson ◽  
S Homer-Vanniasinkam ◽  
CWG Fishwick ◽  
...  
Keyword(s):  
Tyrosine Kinase ◽  
Receptor Tyrosine Kinase ◽  
In Silico ◽  
Kinase Activity ◽  
Tyrosine Kinase Activity ◽  
New Class

Discovery of indenopyrazoles as EGFR and VEGFR-2 tyrosine kinase inhibitors by in silico high-throughput screening

2008 ◽  
Vol 18 (1) ◽  
pp. 285-288 ◽  
Author(s):  
Taikou Usui ◽  
Hyun Seung Ban ◽  
Junpei Kawada ◽  
Takatsugu Hirokawa ◽  
Hiroyuki Nakamura
Keyword(s):  
Tyrosine Kinase ◽  
Tyrosine Kinase Inhibitors ◽  
High Throughput ◽  
In Silico ◽  
High Throughput Screening ◽  
Kinase Inhibitors

Molecular Modeling of Novel Fluorophoric Thiazolo- [2, 3-B] Quinazolinones to Study Epidermal Growth Factor Receptor Tyrosine Kinase Inhibition Potency

2021 ◽  
Author(s):  
Showkat Mir ◽  
Ganesh Chandra Dash ◽  
Kumar Sambhav Chopdar ◽  
Prajna Mohanta ◽  
Pranab Kishor Mohapatra ◽  
...  
Keyword(s):  
Epidermal Growth Factor Receptor ◽  
Growth Factor ◽  
Tyrosine Kinase ◽  
Receptor Tyrosine Kinase ◽  
Active Site ◽  
In Silico ◽  
Growth Factor Receptor ◽  
Cancer Therapeutics ◽  
Tk Inhibitors ◽  
Epidermal Growth

Epidermal growth factor receptor tyrosine kinase (EGFR-TK) is one of the key regulators that exhibit pivotal role in proliferation of cancer cell. Quinazolinones are studiedly widely as effective EGFR-TK inhibitor because of their higher affinity to bind with adenosine triphosphate (ATP) binding site of receptor tyrosine kinases. However, their toxicity due to non-specific binding to tyrosine kinase in non-cancerous normally dividing cells of the body limits its applicability as a cancer therapeutics. In the present investigation a series of thirty-four novel synthesized thiazolo- [2, 3-b] quinazolinones were studied in silico as EGFR-TK inhibitors. All the thirty-four compounds were screened against EGFR-TK domain using multiple software’s (AutoDock Vina, Argus Lab, YASARA, and MOE). The interactions of the ligands with amino acid residues, namely, Lys721, Met769 and Asp831 of the active site were through the functional groups on aryl substituents at position 3 and 5 of the thiazolo- [2, 3-b] quinazolinone scaffold. The methyl substituents at position 8 of the ligands had prominent hydrophobic interactions in the active site cavity of EGFR-TK domain. The compounds 5ab, 5aq, and 5bq were predicted to be non-toxic and drug-like by in silico ADMET investigations. These compounds were considered for further investigation due to their non-toxicity and higher docking score ranking in different docking methods. The molecular dynamics (MD) simulation for 100 ns of docked complexes revealed the stability of these compounds. The binding free energy determined using Molecular Mechanics Generalized Born Model and Solvent Accessibility (MM-GBSA) method indicate that thiazolo- [2, 3-b] quinazolinone has high inhibitory efficacy similar to the standard drug, erlotinib (5ab - 22.45, 5aq -22.23, 5bq -20.76, and erlotinib -24.11 kcal/mol). In silico studies and MD simulations indicated that compounds (5ab, 5aq and 5bq) could be potential EGFR-TK inhibitors and require further validation as cancer therapeutics using carcinoma cell lines.<br><p></p>

scholarly journals A High Throughput Screen Identifies Potent and Selective Inhibitors to Human Epithelial 15-Lipoxygenase-2

PLoS ONE ◽  
2014 ◽  
Vol 9 (8) ◽  
pp. e104094 ◽  
Author(s):  
J. Brian Jameson ◽  
Auric Kantz ◽  
Lena Schultz ◽  
Chakrapani Kalyanaraman ◽  
Matthew P. Jacobson ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screen ◽  
Selective Inhibitors

scholarly journals Targeting kinases with anilinopyrimidines: discovery of N-phenyl-N’-[4-(pyrimidin-4-ylamino)phenyl]urea derivatives as selective inhibitors of class III receptor tyrosine kinase subfamily

2015 ◽  
Vol 5 (1) ◽  
Author(s):  
Valentina Gandin ◽  
Alessandro Ferrarese ◽  
Martina Dalla Via ◽  
Cristina Marzano ◽  
Adriana Chilin ◽  
...  
Keyword(s):  
Tyrosine Kinase ◽  
Receptor Tyrosine Kinase ◽  
Class Iii ◽  
Selective Inhibitors ◽  
Urea Derivatives ◽  
Kinase Subfamily

scholarly journals In-Silico Drug discovery approach targeting receptor tyrosine kinase-like orphan receptor 1 for cancer treatment

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Onkar Nath ◽  
Archana Singh ◽  
Indrakant K. Singh
Keyword(s):  
Drug Discovery ◽  
Tyrosine Kinase ◽  
Cancer Treatment ◽  
Receptor Tyrosine Kinase ◽  
In Silico ◽  
Orphan Receptor
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