scholarly journals Synthesis, Herbicidal Evaluation, and Structure-Activity Relationship of Benzophenone Oxime Ether Derivatives

2015 ◽  
Vol 2015 ◽  
pp. 1-8 ◽  
Author(s):  
Jimei Ma ◽  
Mingwei Ma ◽  
Linhao Sun ◽  
Zhen Zeng ◽  
Hong Jiang
Keyword(s):  
Three Dimensional ◽  
3D Qsar ◽  
Structure Activity Relationship ◽  
Inhibitory Effect ◽  
Herbicidal Activity ◽  
Activity Relationship ◽  
Oxime Ether ◽  
Activity Data ◽  
Qsar Analysis ◽  
Structure Activity

A novel series of benzophenone oxime ether derivatives with tertiary amine groups were synthesized and their herbicidal activities of 24 compounds againstOryza sativa, Sorghum sudanense, Brassica chinensis, andAmaranthus mangostanusL. were also evaluated. Most of these compounds exhibited significant inhibitory effect on root growth at 20 ppm. Based on the herbicidal activity data, computational Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) analysis and molecular docking were undertaken. CoMFA contour maps were generated for the design of benzophenone oxime ether analogues with enhancing activity.

Towards further Understanding the Structural Requirements of Combretastatin- like Chalcones as Inhibitors of Microtubule Polymerization

2020 ◽  
Vol 16 (2) ◽  
pp. 155-166
Author(s):  
Naveen Dhingra ◽  
Anand Kar ◽  
Rajesh Sharma
Keyword(s):  
Three Dimensional ◽  
3D Qsar ◽  
Docking Study ◽  
Structure Activity Relationship ◽  
Docking Studies ◽  
Activity Relationship ◽  
Structural Requirement ◽  
Ligand Interaction ◽  
Microtubule Polymerization ◽  
Structure Activity

Background: Microtubules are dynamic filamentous cytoskeletal structures which play several key roles in cell proliferation and trafficking. They are supposed to contribute in the development of important therapeutic targeting tumor cells. Chalcones are important group of natural compounds abundantly found in fruits & vegetables that are known to possess anticancer activity. We have used QSAR and docking studies to understand the structural requirement of chalcones for understanding the mechanism of microtubule polymerization inhibition. Methods: Three dimensional (3D) QSAR (CoMFA and CoMSIA), pharmacophore mapping and molecular docking studies were performed for the generation of structure activity relationship of combretastatin-like chalcones through statistical models and contour maps. Results: Structure activity relationship revealed that substitution of electrostatic, steric and donor groups may enhance the biological activity of compounds as inhibitors of microtubule polymerization. From the docking study, it was clear that compounds bind at the active site of tubulin protein. Conclusion: The given strategies of modelling could be an encouraging way for designing more potent compounds as well as for the elucidation of protein-ligand interaction.

Study on Anti-Tumor Activity of Novel 3-Substituted 4 Anilino-Coumarin Derivatives Using Quantitative Structure-Activity Relationship (QSAR)

2019 ◽  
Vol 948 ◽  
pp. 101-108 ◽  
Author(s):  
Daratu E.K. Putri ◽  
Harno Dwi Pranowo ◽  
Winarto Haryadi
Keyword(s):  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Linear Regression Method ◽  
Coumarin Derivatives ◽  
Quantitative Structure ◽  
Activity Data ◽  
Qsar Analysis ◽  
Structure Activity ◽  
Anti Tumor Activity

Study on anti breast cancer activity of 3-substituted 4-anilino coumarin derivatives by using quantitative structure-activity relationship (QSAR) has been performed. The structures and the activity data were literatured from Guoshun et al. experiment. The molecular and electronic molecule properties were obtained from DFT/BPV86 6-31G method calculation after was through methods validation. The QSAR analysis were shown by Multi Linear Regression method (MLR). The best model of obtained for 3-substituted 4-anilino coumarin derivatives is: Log IC50 = 5.905 + (0.936 x qC1) + (-8.225 x qC8) + (-0.582 x qC13) + (11.273 x qC15) + (0.869 x ∆E) ; n = 26; r2= 0.704; Fcal/Ftab = 2.462; SEE = 0.184.

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