3D-QSAR, molecular docking, and molecular dynamic simulations for prediction of new Hsp90 inhibitors based on isoxazole scaffold

2017 ◽  
Vol 36 (6) ◽  
pp. 1463-1478 ◽  
Author(s):  
Maryam Abbasi ◽  
Hojjat Sadeghi-Aliabadi ◽  
Massoud Amanlou
Keyword(s):  
Molecular Docking ◽  
Molecular Dynamic ◽  
3D Qsar ◽  
Molecular Dynamic Simulations ◽  
Hsp90 Inhibitors ◽  
Dynamic Simulations

Studies on the bioactivities and molecular mechanism of antioxidant peptides by 3D-QSAR, in vitro evaluation and molecular dynamic simulations

2020 ◽  
Vol 11 (4) ◽  
pp. 3043-3052 ◽  
Author(s):  
Wenli Yan ◽  
Guimei Lin ◽  
Rong Zhang ◽  
Zhen Liang ◽  
Wenjuan Wu
Keyword(s):  
Molecular Dynamic ◽  
Molecular Mechanism ◽  
3D Qsar ◽  
Md Simulations ◽  
Molecular Dynamic Simulations ◽  
Antioxidant Peptides ◽  
Dynamic Simulations ◽  
In Vitro Evaluation

The bioactivities and molecular mechanism of two novel antioxidant peptides were investigated by 3D-QSAR, in vitro evaluation and MD simulations.

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