scholarly journals Synthesis, Anticancer Evaluation, Computer-Aided Docking Studies, and ADMET Prediction of 1,2,3-Triazolyl-Pyridine Hybrids as Human Aurora B Kinase Inhibitors

ACS Omega ◽  
2021 ◽  
Author(s):  
Huda R.M. Rashdan ◽  
Ihsan A. Shehadi ◽  
Abobakr H. Abdelmonsef
Keyword(s):  
Kinase Inhibitors ◽  
Docking Studies ◽  
Aurora B ◽  
Aurora B Kinase ◽  
Computer Aided

3D-QSAR and molecular docking studies of azaindole derivatives as Aurora B kinase inhibitors

2010 ◽  
Vol 17 (5) ◽  
pp. 1191-1205 ◽  
Author(s):  
Ping Lan ◽  
Wan-Na Chen ◽  
Ping-Hua Sun ◽  
Wei-Min Chen
Keyword(s):  
Molecular Docking ◽  
Kinase Inhibitors ◽  
3D Qsar ◽  
Docking Studies ◽  
Aurora B ◽  
Aurora B Kinase ◽  
Molecular Docking Studies

Indolin-2-one Derivatives: Theoretical Studies Aimed at Finding More Potent Aurora B Kinase Inhibitors

2018 ◽  
Vol 16 (2) ◽  
pp. 138-152
Author(s):  
Ítalo Antônio Fernandes ◽  
Tamiris Maria de Assis ◽  
Isael Aparecido Rosa ◽  
Elaine Fontes Ferreira da Cunha
Keyword(s):  
Interaction Energy ◽  
Kinase Inhibitors ◽  
Tumor Development ◽  
Training Group ◽  
Docking Studies ◽  
Biological Evaluation ◽  
Aurora B ◽  
Amino Acid Residues ◽  
Aurora B Kinase ◽  
Aurora Kinases

Background: Aurora kinases perform important roles in mammals, mainly in cell cycle. Overexpression of these enzymes is related to tumor development and is indicative of worsening of clinical conditions. Aurora kinases are promising targets in the search for new anticancer drugs, in particular, Aurora B. </P><P> Methods: This work was designed to study and understand the interactions between human Aurora B and several indolin-2-one derivatives, structurally similar to sunitinib. MVD software was utilized in docking analyses of indolin-2-one derivatives. Human Aurora B kinase was obtained from the PDB (4AF3) and redocked with hesperadin, which was used as a reference compound. The predicted model of the training group, considering 21 amino acid residues, performed in Chemoface, achieved an R2 of 0.945, suggesting that the binding conformations of the ligands with human Aurora B are reasonable and the data can be used to predict the interaction energy of other Aurora B inhibitors indolin-2-one derivatives. Results: MolDock Score energy for compound 1 showed more stable interaction energy (-225.90 kcal.mol-1) then the other inhibitors studied, while sunitinib was the least stable (-135.63 kcal.mol-1). Compounds 1-45, hesperadin and sunitinib, interacted with Glu171 (–NH from indolinonic moiety), and the majority of them with Ala173 (C=O from indolinonic moiety) via hydrogen bonds, thus these two residues are relevant for potency. Conclusion: Docking studies and biological activity in literature show subunits likely for structural optimizations, leading to four new proposed derivatives (IAF61, IAF63, IAF66, IAF79) as promising compounds for synthesis and biological evaluation against human Aurora B, validating and ratifying the docking studies.

The synthesis and anti‐tumour properties of novel 4-substituted phthalazinones as Aurora B kinase inhibitors

2020 ◽  
Vol 30 (23) ◽  
pp. 127556
Author(s):  
Xiu-Juan Zhang ◽  
Yu Xu ◽  
Hong-Xia Mou ◽  
Shuai Wang ◽  
Shu-Yi Hao ◽  
...  
Keyword(s):  
Kinase Inhibitors ◽  
Aurora B ◽  
Aurora B Kinase

Optimization and biological evaluation of 2-aminobenzothiazole derivatives as Aurora B kinase inhibitors

2017 ◽  
Vol 25 (14) ◽  
pp. 3614-3622 ◽  
Author(s):  
Eun Lee ◽  
Ying An ◽  
Junhee Kwon ◽  
Keun Il Kim ◽  
Raok Jeon
Keyword(s):  
Kinase Inhibitors ◽  
Biological Evaluation ◽  
Aurora B ◽  
Aurora B Kinase

A Specific Pharmacophore Model of Aurora B Kinase Inhibitors and Virtual Screening Studies Based on it

2009 ◽  
Vol 73 (1) ◽  
pp. 115-126 ◽  
Author(s):  
Hui-Yuan Wang ◽  
Lin-Li Li ◽  
Zhi-Xing Cao ◽  
Shi-Dong Luo ◽  
Yu-Quan Wei ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Kinase Inhibitors ◽  
Pharmacophore Model ◽  
Aurora B ◽  
Aurora B Kinase

scholarly journals Aurora B kinase inhibition in mitosis: Strategies for optimizing the use of Aurora kinase inhibitors such as AT9283

Cell Cycle ◽  
2009 ◽  
Vol 8 (12) ◽  
pp. 1921-1929 ◽  
Author(s):  
Jayne Curry ◽  
Hayley Angove ◽  
Lynsey Fazal ◽  
John Lyons ◽  
Matthias Reule ◽  
...  
Keyword(s):  
Kinase Inhibitors ◽  
Aurora Kinase ◽  
Aurora B ◽  
Aurora B Kinase ◽  
Kinase Inhibition ◽  
Aurora Kinase Inhibitors

Aurora-B Kinase Inhibitors for Cancer Chemotherapy

2008 ◽  
Vol 8 (14) ◽  
pp. 1514-1525 ◽  
Author(s):  
Sai-Ching Yeung ◽  
Christopher Gully ◽  
Mong-Hong Lee
Keyword(s):  
Cancer Chemotherapy ◽  
Kinase Inhibitors ◽  
Aurora B ◽  
Aurora B Kinase

scholarly journals INSILICO DISCOVERY OF HUMAN AURORA B KINASE INHIBITORS BY MOLECULAR DOCKING, PHARMACOPHORE VALIDATION AND ADMET STUDIES

2017 ◽  
Vol 10 (2) ◽  
pp. 165
Author(s):  
Rajashekar Vadlakonda ◽  
Sreenivas Enaganti ◽  
Raghunandan Nerella
Keyword(s):  
Cell Cycle ◽  
Active Site ◽  
Genome Stability ◽  
Kinase Inhibitors ◽  
Pharmacophore Modeling ◽  
Aurora B ◽  
Aurora B Kinase ◽  
Discovery Studio ◽  
Derivatives Of ◽  
Pharmacophore Models

Objectives: To predict the anticancer potentiality of some newly designed azaindole derivatives gainst human Aurora B kinase and to identify the critical features important for their activity.Methods: Initially, the derivatives of azaindoles, (Z)-2-(oxo-1 H-pyrrolo [2,3-b] pyridine-3 (2H)-ylidene)-N-(p-substituted) hydrazine carbothioamide (scaffold A), (E)-3-((E)-substituted benzylidene hydrazono)-1H-pyrrolo[2,3-b]pyridine-2(3H)-one (scaffold B), and 1-(2-substituted acetyl)-1H- pyrrolo [2,3-b]pyridine-2,3-dione are synthesized and sketched using ACD/ChemSketch (12.0). With the 3D converted compounds, docking into the active site of the retrieved protein Aurora B kinase is carried out using LibDock module of discovery studio (DS). Further absorption, distribution, metabolism, excretion and toxicity (ADMET) properties, ligand, and structure-based pharmacophore modeling are applied using DS.Results: Through docking and pharmacophore studies, it is revealed that compound C13 (N-{(Z)-2-[4-(dimethylamino)phenyl]ethenyl}-1H- pyrrolo[2,3-b]pyridine-3-carboxamide) shows the highest binding affinity and good pharmacophoric features with acceptable fit values of both ligand and structure-based pharmacophore models. Furthermore, the calculated ADMET properties are reliable.Conclusion: These studies suggest that the compound C13 (N-{(Z)-2-[4-(dimethylamino)phenyl]ethenyl}-1H-pyrrolo[2,3-b]pyridine-3-carboxamide)may act as a potent target in the anticancer therapy.Keywords: Aneuploidy, Aurora B kinase, Azaindole, Cancer, Cell cycle, Genome stability. 

Classification of Aurora B Kinase Inhibitors Using Computational Models

2014 ◽  
Vol 17 (2) ◽  
pp. 114-123 ◽  
Author(s):  
Ruizi Liu ◽  
Xianglei Nie ◽  
Min Zhong ◽  
Xiaoli Hou ◽  
Shouyi Xuan ◽  
...  
Keyword(s):  
Computational Models ◽  
Kinase Inhibitors ◽  
Aurora B ◽  
Aurora B Kinase
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