scholarly journals Synthesis, Cytotoxicity Assessment and Molecular Docking of N-(5-(substituted-benzylthio)-1,3,4-thiadiazole-2-yl)-2-p-fluorophenylacetamide Derivatives as Tyrosine Kinase Inhibitors

2019 ◽  
Vol 81 (1) ◽  
Author(s):  
Y. Bahmani ◽  
T. Bahrami ◽  
A. Alabadi
Keyword(s):  
Molecular Docking ◽  
Tyrosine Kinase ◽  
Tyrosine Kinase Inhibitors ◽  
Kinase Inhibitors ◽  
Cytotoxicity Assessment

QSAR and molecular docking studies on oxindole derivatives as VEGFR-2 tyrosine kinase inhibitors

2015 ◽  
Vol 36 (1) ◽  
pp. 103-109 ◽  
Author(s):  
Cong-Min Kang ◽  
Dong-Qing Liu ◽  
Xu-Hao Zhao ◽  
Ying-Jie Dai ◽  
Jia-Gao Cheng ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Tyrosine Kinase ◽  
Tyrosine Kinase Inhibitors ◽  
Kinase Inhibitors ◽  
Docking Studies ◽  
Molecular Docking Studies

scholarly journals In Silico Screening for Novel Tyrosine Kinase Inhibitors With Oxindole Scaffold as Anticancer Agents: Design, QSAR Analysis, Molecular Docking and ADMET Studies

2021 ◽  
Author(s):  
Jalalaldin Zangeneh ◽  
Pouria Shirvani ◽  
Mahmoud Etebari ◽  
lofollah saghaie
Keyword(s):  
Molecular Docking ◽  
Tyrosine Kinase ◽  
Tyrosine Kinase Inhibitors ◽  
Anticancer Agents ◽  
Inhibitory Activity ◽  
Kinase Inhibitors ◽  
Kinase Inhibitor ◽  
Structural Characteristics ◽  
Growth Factor Signaling ◽  
Data Set

Abstract Recently, Anti-cancer targeting drugs are directed against specific molecules and signaling pathways. These targeting agents have reasonable specificity, efficacy, and less side effects. Tyrosine kinases, which play an essential role in growth factor signaling regulation, are significant targets in this type of therapy. Synthesized numerous tyrosine kinase inhibitors (TKIs), such as substituted indolin-2-ones, are effective as anti-tumor and anti-leukemia agents.In this study, a series of novel substituted indolin-2-ones were studied as kinase inhibitor analogs through quantitative structure-activity relationship (QSAR) analysis.Two chemometrics methods, such as multiple linear regression (MLR) and partial least squares combined with genetic algorithm for variable selection (GA-PLS), were employed to establish relationships between structural characteristics and kinase inhibitory activity of oxindole analogs. The GA-PLS was developed as the best predictor and validated QSAR model. The data set compounds were also studied by molecular docking to investigate their binding mechanism in the active site of tyrosine kinase enzymes. According to the information obtained from QSAR models and molecular docking analysis, 44 new potent lead compounds with novel structural features were introduced. Molecular docking, drug-likeness rules, ADMET analysis, bioavailability, toxicity prediction, and target identification were carried out on the newly designed oxindoles to elucidate the fundamental structural properties that affect their inhibitory activity. The results of our study could provide significant insight for future design and development of novel tyrosine kinase inhibitors.

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