3D-QSAR and Pharmacophore modeling of 3,5-disubstituted indole derivatives as Pim kinase inhibitors

2020 ◽  
Vol 31 (5) ◽  
pp. 1675-1690
Author(s):  
Bhushan D. Varpe ◽  
Shailaja B. Jadhav ◽  
Bandoo C. Chatale ◽  
Anil S. Mali ◽  
Shravan Y. Jadhav ◽  
...  
Keyword(s):  
Kinase Inhibitors ◽  
3D Qsar ◽  
Pharmacophore Modeling ◽  
Indole Derivatives

3D QSAR Pharmacophore Modeling for c-Met Kinase Inhibitors

2012 ◽  
Vol 8 (6) ◽  
pp. 1117-1125
Author(s):  
Dandan Huang ◽  
Xiaoyun Zhu ◽  
Chunlei Tang ◽  
Yicheng Mei ◽  
Wei Chen ◽  
...  
Keyword(s):  
Kinase Inhibitors ◽  
3D Qsar ◽  
Pharmacophore Modeling

scholarly journals Kinase Inhibitors Can Inhibit SARS-CoV-2 Mpro: A Theoretical Study

2020 ◽  
Author(s):  
BN Acharya
Keyword(s):  
Kinase Inhibitors ◽  
Theoretical Study ◽  
3D Qsar ◽  
Qsar Model ◽  
Randomization Test ◽  
Pharmacophore Modeling ◽  
Ligand Docking ◽  
Receptor Ligand ◽  
Test Set ◽  
Approved Drugs

This study describes screening of DrugBank library for approved drugs by pharmacophore modeling and receptor-ligand docking. A 3D-QSAR model was generated on the<br>inhibition constants (Ki AutoDock ) determined by AutoDock. This 3D-QSAR model was statistically validated by Fischer’s randomization test and further evaluated by a test set<br>comprising 75 molecules. Ki AutoDock values of 49 molecules were predicted correctly by the 3D-QSAR model. The validated 3D-QSAR model was used for screening of DrugBank library for approved molecules to identify potential molecules against novel SARS corona virus-2 (SARS-CoV-2). Ten out of 40 the shortlisted molecules were kinase inhibitors.

3D QSAR Pharmacophore Modeling for c-Met Kinase Inhibitors

2012 ◽  
Vol 8 (6) ◽  
pp. 1117-1125
Author(s):  
Dandan Huang ◽  
Xiaoyun Zhu ◽  
Chunlei Tang ◽  
Yicheng Mei ◽  
Wei Chen ◽  
...  
Keyword(s):  
Kinase Inhibitors ◽  
3D Qsar ◽  
Pharmacophore Modeling

Structural insights of JAK2 inhibitors: pharmacophore modeling and ligand-based 3D-QSAR studies of pyrido-indole derivatives

2014 ◽  
Vol 35 (2) ◽  
pp. 189-201 ◽  
Author(s):  
Deepak Reddy Gade ◽  
Pavan Kunala ◽  
Divya Raavi ◽  
Pavan Kumar Reddy K ◽  
Rajendra Prasad V.V.S.
Keyword(s):  
3D Qsar ◽  
Pharmacophore Modeling ◽  
Indole Derivatives ◽  
Qsar Studies ◽  
Structural Insights ◽  
Jak2 Inhibitors

scholarly journals Kinase Inhibitors Can Inhibit SARS-CoV-2 Mpro: A Theoretical Study

2020 ◽  
Author(s):  
BN Acharya
Keyword(s):  
Kinase Inhibitors ◽  
Theoretical Study ◽  
3D Qsar ◽  
Qsar Model ◽  
Randomization Test ◽  
Pharmacophore Modeling ◽  
Ligand Docking ◽  
Receptor Ligand ◽  
Test Set ◽  
Approved Drugs

This study describes screening of DrugBank library for approved drugs by pharmacophore modeling and receptor-ligand docking. A 3D-QSAR model was generated on the<br>inhibition constants (Ki AutoDock ) determined by AutoDock. This 3D-QSAR model was statistically validated by Fischer’s randomization test and further evaluated by a test set<br>comprising 75 molecules. Ki AutoDock values of 49 molecules were predicted correctly by the 3D-QSAR model. The validated 3D-QSAR model was used for screening of DrugBank library for approved molecules to identify potential molecules against novel SARS corona virus-2 (SARS-CoV-2). Ten out of 40 the shortlisted molecules were kinase inhibitors.

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
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