3D QSAR CoMFA/CoMSIA and docking studies on azole dione derivatives, as anti-cancer inhibitors

2012 ◽  
Vol 5 (2) ◽  
pp. 111
Author(s):  
Rohith Kumar Anugolu ◽  
Shravan Kumar Gunda ◽  
Shaik Mahmood
Keyword(s):  
3D Qsar ◽  
Docking Studies ◽  
Anti Cancer

3D QSAR and Docking Studies of Various Amido and Benzyl-substituted 3-amino-4-(2-cyanopyrrolidide)pyrrolidinyl Analogs as DPP-IV Inhibitors

2013 ◽  
Vol 20 (9) ◽  
pp. 1066-1078 ◽  
Author(s):  
Ritesh Agrawal ◽  
Pratima Jain ◽  
Subodh Dikshit ◽  
Sourabh Jain
Keyword(s):  
3D Qsar ◽  
Docking Studies ◽  
Dpp Iv

Pharmacophore Based 3D-QSAR, Virtual Screening and Docking Studies on Novel Series of HDAC Inhibitors with Thiophen Linker as Anticancer Agents

2016 ◽  
Vol 19 (9) ◽  
pp. 735-751 ◽  
Author(s):  
Preeti Patel ◽  
Avineesh Singh ◽  
Vijay Patel ◽  
Deepak Jain ◽  
Ravichandran Veerasamy ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Anticancer Agents ◽  
Hdac Inhibitors ◽  
3D Qsar ◽  
Docking Studies

Validation of TZD Scaffold as Potential ARIs: Pharmacophore Modeling, Atom-based 3D QSAR and Docking Studies

2017 ◽  
Vol 20 (4) ◽  
Author(s):  
Lalita Dahiya ◽  
Manoj Kumar Mahapatra ◽  
Ramandeep Kaur ◽  
Vipin Kumar ◽  
Manoj Kumar
Keyword(s):  
3D Qsar ◽  
Pharmacophore Modeling ◽  
Docking Studies

3D-QSAR and Docking studies of N-hydroxy 1,8-naphthyridine 2-one analogues as Ribonuclease H Inhibitors

2013 ◽  
Vol 999 (999) ◽  
pp. 1-6
Author(s):  
Brijesh Patel ◽  
Saurabh M. Verma ◽  
Kalyan K. Sethi ◽  
Hindol Sarkar
Keyword(s):  
3D Qsar ◽  
Docking Studies ◽  
Ribonuclease H

3D-QSAR and Molecular Docking Studies of Flavonoid Derivatives as Potent Acetylcholinesterase Inhibitors

2015 ◽  
Vol 12 (10) ◽  
pp. 837-843 ◽  
Author(s):  
An Zhou ◽  
Zeyu Wu ◽  
Ailing Hui ◽  
Bin Wang ◽  
Xianchun Duan ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Acetylcholinesterase Inhibitors ◽  
3D Qsar ◽  
Docking Studies ◽  
Molecular Docking Studies

3D-QSAR and Docking Studies on Pyrimidine Derivatives as CSF-1R Inhibitors

2020 ◽  
Vol 17 (3) ◽  
pp. 341-355
Author(s):  
Ya-ting Deng ◽  
Jun-wei Wang ◽  
Han Chu ◽  
Juan Wang ◽  
Yong Hu ◽  
...  
Keyword(s):  
Poor Prognosis ◽  
3D Qsar ◽  
Docking Studies ◽  
Colony Stimulating Factor ◽  
Training Set ◽  
Pyrimidine Derivatives ◽  
Comfa Model ◽  
Inhibitory Activities ◽  
The Relationship ◽  
Stimulating Factor

Background: Colony Stimulating Factor-1 Receptor (CSF-1R) is associated with malignancy, invasiveness and poor prognosis of tumors, and pyrimidine derivatives are considered as a novel class of CSF-1R inhibitor. Methods: To explore the relationship between the structures of substituted pyrimidine derivatives and their inhibitory activities against CSF-1R, CoMFA and CoMSIA analyses, and molecular docking studies were performed on a dataset of forty-four compounds. Results: We found in CoMFA model including steric and electrostatic fields for the training set, the cross-validated q2 value was 0.617 and the non-cross-validated r2 value was 0.983. While, the crossvalidated q2 value was 0.637 and the non-cross-validated r2 value was 0.984 in CoMSIA Model which include steric, electrostatic and hydrophobic fields. 3D equipotential maps generated from CoMFA and CoMSIA along with the docking binding structures provided enough information about the structural requirements for better activity. Conclusion: The data generated from the present study helped us to predict the activity of new inhibitors and further design some novel and potent CSF-1R inhibitors.

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.

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