Screening for the selective inhibitors of MMP-9 from natural products based on pharmacophore modeling and molecular docking in combination with bioassay experiment, hybrid QM/MM calculation, and MD simulation

Jiaying Hou,Qing Zou,Yijun Wang,Qi Gao,Wenhui Yao,Qizheng Yao,Ji Zhang

Screening for the selective inhibitors of MMP-9 from natural products based on pharmacophore modeling and molecular docking in combination with bioassay experiment, hybrid QM/MM calculation, and MD simulation

2018

Jiaying Hou
Qing Zou
Yijun Wang
Qi Gao
Wenhui Yao
Qizheng Yao
Ji Zhang

AbstractMatrix metalloproteinase-9 (MMP-9) has been considered as an attractive target involving cancer therapy. In this study, the 3D QSAR pharmacophore model of MMP-9 inhibitors is built, and its...

Keywords:

Pharmacophore
Molecular biology
Docking (molecular)
QM/MM
Matrix metalloproteinase
Bioassay
Chemistry
cancer therapy
Biochemistry
Virtual screening
Quantitative structure–activity relationship
Computational biology

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