Investigation of the Differences in Activity between Hydroxycycloalkyl N1 Substituted Pyrazole Derivatives As Inhibitors of B-Raf Kinase by Using Docking, Molecular Dynamics, QM/MM, and Fragment-Based De Novo Design: Study of Binding Mode of Diastereomer Compounds

2011 ◽  
Vol 51 (11) ◽  
pp. 2920-2931 ◽  
Author(s):  
Julio Caballero ◽  
Jans H. Alzate-Morales ◽  
Ariela Vergara-Jaque
Keyword(s):  
Molecular Dynamics ◽  
De Novo ◽  
Binding Mode ◽  
De Novo Design ◽  
Pyrazole Derivatives ◽  
Design Study ◽  
Raf Kinase

scholarly journals De Novo Design of Selective Quadruplex‐Duplex Junction Ligands and Structural Characterisation of their Binding Mode: Targeting the G4 Hot‐Spot

2020 ◽  
Author(s):  
Laura Díaz-Casado ◽  
Israel Serrano-Chacón ◽  
Laura Montalvillo-Jiménez ◽  
Francisco Corzana ◽  
Agatha Bastida ◽  
...  
Keyword(s):  
De Novo ◽  
Hot Spot ◽  
Binding Mode ◽  
De Novo Design ◽  
Structural Characterisation

scholarly journals Front Cover: De Novo Design of Selective Quadruplex–Duplex Junction Ligands and Structural Characterisation of Their Binding Mode: Targeting the G4 Hot‐Spot (Chem. Eur. J. 20/2021)

2021 ◽  
Vol 27 (20) ◽  
pp. 6101-6101
Author(s):  
Laura Díaz‐Casado ◽  
Israel Serrano‐Chacón ◽  
Laura Montalvillo‐Jiménez ◽  
Francisco Corzana ◽  
Agatha Bastida ◽  
...  
Keyword(s):  
De Novo ◽  
Hot Spot ◽  
Binding Mode ◽  
De Novo Design ◽  
Front Cover ◽  
Structural Characterisation

Assessing protein conformational sampling and structural stability via de novo design and molecular dynamics simulations

Biopolymers ◽  
2015 ◽  
Vol 103 (6) ◽  
pp. 351-361 ◽  
Author(s):  
Keila C. Cunha ◽  
Victor H. Rusu ◽  
Isabelle F. T. Viana ◽  
Ernesto T. A. Marques ◽  
Rafael Dhalia ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Stability ◽  
De Novo ◽  
De Novo Design ◽  
Conformational Sampling ◽  
Dynamics Simulations

Structure-based de novo design, molecular docking and molecular dynamics of primaquine analogues acting as quinone reductase II inhibitors

2015 ◽  
Vol 62 ◽  
pp. 235-244 ◽  
Author(s):  
Erika Murce ◽  
Teobaldo Ricardo Cuya-Guizado ◽  
Helmut Isaac Padilla-Chavarria ◽  
Tanos Celmar Costa França ◽  
Andre Silva Pimentel
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
De Novo ◽  
De Novo Design ◽  
Quinone Reductase

scholarly journals De Novo Design of Selective Quadruplex–Duplex Junction Ligands and Structural Characterisation of Their Binding Mode: Targeting the G4 Hot‐Spot

2021 ◽  
Vol 27 (20) ◽  
pp. 6106-6106
Author(s):  
Laura Díaz‐Casado ◽  
Israel Serrano‐Chacón ◽  
Laura Montalvillo‐Jiménez ◽  
Francisco Corzana ◽  
Agatha Bastida ◽  
...  
Keyword(s):  
De Novo ◽  
Hot Spot ◽  
Binding Mode ◽  
De Novo Design ◽  
Structural Characterisation

Arylhydrazono/Aryldiazenyl Pyrazoles: Green One-Pot Solvent-Free Synthesis and Anticancer Evaluation

2020 ◽  
Vol 17 (10) ◽  
pp. 772-778
Author(s):  
Abdulrhman Alsayari ◽  
Abdullatif Bin Muhsinah ◽  
Yahya I. Asiri ◽  
Jaber Abdullah Alshehri ◽  
Yahia N. Mabkhot ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
Cell Lines ◽  
Anticancer Agents ◽  
Binding Mode ◽  
Docking Studies ◽  
Solvent Free ◽  
Pyrazole Derivatives ◽  
One Pot ◽  
Solvent Free Conditions ◽  
Hybrid Molecules

The aim of this study was to synthesize and evaluate the biological activity of pyrazole derivatives, in particular, to perform a “greener” one-pot synthesis using a solvent-free method as an alternative strategy for synthesizing hydrazono/diazenyl-pyridine-pyrazole hybrid molecules with potential anticancer activity. Effective treatment for all types of cancers is still a long way in the future due to the severe adverse drug reactions and drug resistance associated with current drugs. Therefore, there is a pressing need to develop safer and more effective anticancer agents. In this context, some hybrid analogues containing the bioactive pharmacophores viz. pyrazole, pyridine, and diazo scaffolds were synthesized by one-pot method. Herein, we describe the expedient synthesis of pyrazoles by a onepot three-component condensation of ethyl acetoacetate/acetylacetone, isoniazid, and arenediazonium salts under solvent-free conditions, and the evaluation of their cytotoxicity using a sulforhodamine B assay on three cancer cell lines. Molecular docking studies employing tyrosine kinase were also carried out to evaluate the binding mode of the pyrazole derivatives under study. 1-(4-Pyridinylcarbonyl)-3- methyl-4-(2-arylhydrazono)-2-pyrazolin-5-ones and [4-(2-aryldiazenyl)-3,5-dimethyl-1H-pyrazol-1- yl]-4-pyridinylmethanones, previously described, were prepared using an improved procedure. Among these ten products, 1-isonicotinoyl-3-methyl-4-[2-(4-nitrophenyl)hydrazono]-2-pyrazolin-5-one (1f) displayed promising anticancer activity against the MCF-7, HepG2 and HCT-116 cell lines, with an IC50 value in the range of 0.2-3.4 μM. In summary, our findings suggest that pyrazoles containing hydrazono/ diazenyl and pyridine pharmacophores constitute promising scaffolds for the development of new anticancer agents.

Molecular Modeling, de novo Design and Synthesis of a Novel, Extracellular Binding Fibroblast Growth Factor Receptor 2 Inhibitor Alofanib (RPT835)

2016 ◽  
Vol 12 (4) ◽  
pp. 303-317 ◽  
Author(s):  
Ilya Tsimafeyeu ◽  
Frits Daeyaert ◽  
Jean-Baptiste Joos ◽  
Koen V. Aken ◽  
John Ludes-Meyers ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Growth Factor ◽  
Fibroblast Growth Factor ◽  
Fibroblast Growth Factor Receptor ◽  
De Novo ◽  
Growth Factor Receptor ◽  
De Novo Design ◽  
Fibroblast Growth ◽  
Design And Synthesis
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