Synthesis and molecular docking study of novel coumarin derivatives containing 4,5-dihydropyrazole moiety as potential antitumor agents

2010 ◽  
Vol 20 (19) ◽  
pp. 5705-5708 ◽  
Author(s):  
Xin-Hua Liu ◽  
Hui-Feng Liu ◽  
Jin Chen ◽  
Yang Yang ◽  
Bao-An Song ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antitumor Agents ◽  
Docking Study ◽  
Coumarin Derivatives ◽  
Molecular Docking Study ◽  
Potential Antitumor

Design, synthesis, and molecular docking study of novel quinoline‐based bis ‐chalcones as potential antitumor agents

2021 ◽  
Author(s):  
Daniel Insuasty ◽  
Stephanie García ◽  
Rodrigo Abonia ◽  
Braulio Insuasty ◽  
Jairo Quiroga ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antitumor Agents ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Design Synthesis ◽  
Potential Antitumor

Synthesis, anti-inflammatory, analgesic, 5-lipoxygenase (5-LOX) inhibition activities, and molecular docking study of 7-substituted coumarin derivatives

2016 ◽  
Vol 67 ◽  
pp. 130-138 ◽  
Author(s):  
Pavan Srivastava ◽  
Vivek K. Vyas ◽  
Bhavesh Variya ◽  
Palak Patel ◽  
Gulamnizami Qureshi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Coumarin Derivatives ◽  
Molecular Docking Study ◽  
Anti Inflammatory

scholarly journals Design, Synthesis, Antitumor Activity and Molecular Docking Study of Novel 5-Deazaalloxazine Analogs

Molecules ◽  
2020 ◽  
Vol 25 (11) ◽  
pp. 2518
Author(s):  
Sawsan Mahmoud ◽  
Doaa Samaha ◽  
Mosaad S. Mohamed ◽  
Nageh A. Abou Taleb ◽  
Mohamed A. Elsawy ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Tumor Cell ◽  
Cell Lines ◽  
Antitumor Agents ◽  
Binding Free Energy ◽  
Docking Study ◽  
Tumor Cell Lines ◽  
Molecular Docking Study ◽  
Mcf 7

Protein tyrosine kinases (PTKs) are the most potential therapeutic targets for cancer. Herein, we present a sound rationale for synthesis of a series of novel 2-(methylthio), 2-(substituted alkylamino), 2-(heterocyclic substituted), 2-amino, 2,4-dioxo and 2-deoxo-5-deazaalloxazine derivatives by applying structure-based drug design (SBDD) using AutoDock 4.2. Their antitumor activities against human CCRF-HSB-2, KB, MCF-7 and HeLa have been investigated in vitro. Many 5-deazaalloxazine analogs revealed high selective activities against MCF-7 tumor cell lines (IC50: 0.17–2.17 µM) over HeLa tumor cell lines (IC50 > 100 µM). Protein kinase profiling revealed that compound 3h induced multi- targets kinase inhibition including −43% against (FAK), −40% against (CDKI) and −36% against (SCR). Moreover, the Annexin-V/PI apoptotic assay elucidate that compound 3h showed 33% and potentially 140% increase in early and late apoptosis to MCF-7 cells respectively, compared to the control. The structure-activity relationship (SAR) and molecular docking study using PTK as a target enzyme for the synthesized 7-deazaalloaxazine derivatives were investigated as potential antitumor agents. The AutoDock binding affinities of the 5-deazaalloxazine analogs into c-kit PTK (PDB code: 1t46) revealed reasonable correlations between their AutoDock binding free energy and IC50.

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