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上海药物研究所 [9]
山东大学 [6]
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四川大学 [4]
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期刊论文 [50]
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Estrogenic activity of benzotriazole UV stabilizers evaluated through in vitro assays and computational studies
期刊论文
SCIENCE OF THE TOTAL ENVIRONMENT, 2020, 卷号: 727, 页码: 1-11
作者:
Feng, Hongru
;
Cao, Huiming
;
Li, Juan
;
Zhang, Haiyan
;
Xue, Qiao
收藏
  |  
浏览/下载:33/0
  |  
提交时间:2021/09/14
Endocrine disruption
Environmental contamination
Estrogen receptor
MVLN assay
Molecular docking and dynamics simulation
Discovery and Biological Evaluation of New Selective Acetylcholinesterase Inhibitors with Anti-A beta Aggregation Activity through Molecular Docking-Based Virtual Screening
期刊论文
CHEMICAL & PHARMACEUTICAL BULLETIN, 2020, 卷号: 68, 期号: 2, 页码: 161-166
作者:
Liu, Guangpu
;
Jiao, Yang
;
Lin, Yongqiang
;
Hao, Haifang
;
Dou, Yanli
收藏
  |  
浏览/下载:54/0
  |  
提交时间:2020/07/01
selective acetylcholinesterase inhibitor
amyloid beta aggregation
neuroprotectant
molecular docking
molecular dynamics simulation
Homology modeling and 3D-QSAR study of benzhydrylpiperazine delta opioid receptor agonists
期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2019, 卷号: 83, 页码: 9
作者:
Pan, Chenling
;
Meng, Hao
;
Zhang, Shuqun
;
Zuo, Zhili
;
Shen, Yuehai
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2020/03/18
delta opioid receptor agonists
3D-QSAR
Homology modeling
Molecular dynamics simulation
Molecular docking
Integration of multiscale molecular modeling approaches with the design and discovery of fusidic acid derivatives
期刊论文
FUTURE MEDICINAL CHEMISTRY, 2019, 卷号: 11, 期号: 12, 页码: 1427-1442
作者:
Lu, Jing
;
Ni, Ling-Xuan
;
Wang, Jin-An
;
Liu, Ze-Yun
;
Shang, Kang-Le
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  |  
浏览/下载:6/0
  |  
提交时间:2020/07/01
antibacterial activity
docking
fusidic acid
half-life
molecular dynamic simulation
pharmacokinetics
Determination of interactions between human serum albumin and niraparib through multi-spectroscopic and computational methods
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: Vol.206, 页码: 126-134
作者:
Gan, Na
;
Sun, Qiaomei
;
Tang, Peixiao
;
Wu, Di
;
Xie, Tonghui
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  |  
浏览/下载:65/0
  |  
提交时间:2019/02/25
Niraparib
Human serum albumin
Fluorescence
Molecular docking
Molecular dynamics simulation
Design, synthesis, and antifungal activity of carboxamide derivatives possessing 1,2,3-triazole as potential succinate dehydrogenase inhibitors
期刊论文
Pesticide Biochemistry and Physiology, 2019
作者:
Wei Yan
;
Xing Wang
;
Ke Li
;
Tian-Xi Li
;
Jia-Jie Wang
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2019/12/13
1,2,3-triazole
Succinate dehydrogenase inhibitors
Fungicidal activity
Molecular docking simulation
An Improved Protocol for the Virtual Screening Discovery of Novel Histone Deacetylase Inhibitors
期刊论文
CHEMICAL & PHARMACEUTICAL BULLETIN, 2019, 卷号: 67, 期号: 10, 页码: 1076-1081
作者:
Song, Qiuhang
;
Liu, Tingting
;
Liu, Yucui
;
Wang, Shuyue
;
Fan, Cong
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  |  
浏览/下载:9/0
  |  
提交时间:2019/12/11
histone deacetylase inhibitor
pharmacophore
docking
molecular dynamic
simulation
ovarian cancer
New Acylglycosides Flavones from Fuzhuan Brick Tea and Simulation Analysis of Their Bioactive Effects.
期刊论文
International journal of molecular sciences, 2019, 卷号: 20, 期号: 3
作者:
Lu, Ying
;
He, Yingjie
;
Zhu, Shihao
;
Zhong, Xiaohong
;
Chen, Dong*
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  |  
浏览/下载:10/0
  |  
提交时间:2019/12/23
Fuzhuan brick tea
acylglycosides flavones
camellikaempferosides
camelliquercetisides
molecular docking simulation
Exploring the cause of the inhibitor 4AX attaching to binding site disrupting protein tyrosine phosphatase 4A1 trimerization by molecular dynamic simulation
期刊论文
2019, 卷号: 37, 期号: 18, 页码: 4840-4851
作者:
Wei-Ya Li
;
Yu-Qing Duan
;
Yang-Chun Ma
;
Xin-Hua Lu
;
Ying Ma
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2020/01/03
HCC
MD simulation
PTP4A1 trimer
molecular docking
post-dynamic analysis
Discovery of new potent protein arginine methyltransferase 5 (PRMT5) inhibitors by assembly of key pharmacophores from known inhibitors
期刊论文
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2018, 卷号: 28, 期号: 23-24, 页码: 3693-3699
作者:
Zhu, Kongkai
;
Song, Jia-Li
;
Tao, Hong-Rui
;
Cheng, Zhi-Qiang
;
Jiang, Cheng-Shi
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  |  
浏览/下载:100/0
  |  
提交时间:2019/01/08
Pharmacophore combination
Isoquinoline
PRMT5 inhibitor
Molecular docking
Molecular dynamics simulation
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