Molecular modelling studies of 3,5-dipyridyl-1,2,4-triazole derivatives as xanthine oxidoreductase inhibitors using 3D-QSAR, Topomer CoMFA, molecular docking and molecular dynamic simulations

2016 ◽  
Vol 68 ◽  
pp. 64-73 ◽  
Author(s):  
Hong-jin Tang ◽  
Lin Yang ◽  
Jia-huang Li ◽  
Jun Chen
Keyword(s):  
Molecular Docking ◽  
Molecular Dynamic ◽  
Molecular Modelling ◽  
3D Qsar ◽  
Molecular Dynamic Simulations ◽  
Xanthine Oxidoreductase ◽  
Dynamic Simulations ◽  
Topomer Comfa ◽  
Molecular Modelling Studies ◽  
Modelling Studies

scholarly journals Molecular modelling studies of quinazolinone derivatives as MMP-13 inhibitors by QSAR, molecular docking and molecular dynamics simulations techniques

MedChemComm ◽  
2019 ◽  
Vol 10 (1) ◽  
pp. 101-115 ◽  
Author(s):  
Shanshan Huang ◽  
Kairui Feng ◽  
Yujie Ren
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulations ◽  
Molecular Modelling ◽  
Molecular Modelling Studies ◽  
Qsar Models ◽  
Modelling Studies ◽  
Dynamics Simulations ◽  
Quinazolinone Derivatives

Reliable QSAR models for quinazolinones were constructed and eight novel MMP-13 inhibitors with higher predictive activity were identified.

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