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Structure-Based Virtual Screening and Identification of Potential Inhibitors of SARS-CoV-2 S-RBD and ACE2 Interaction
期刊论文
FRONTIERS IN CHEMISTRY, 2021, 卷号: 9, 页码: 12
作者:
Xiong, Jiacheng
;
Xiang, Yusen
;
Huang, Ziming
;
Liu, Xiaohong
;
Wang, Mengge
收藏
  |  
浏览/下载:38/0
  |  
提交时间:2021/12/01
SARS-CoV-2
angiotensin-converting enzyme 2 (ACE2)
spike protein receptor-binding domain (S-RBD)
structure-based virtual screening
protein-protein interaction (PPI) inhibitors
Discovery of potential small molecular SARS-CoV-2 entry blockers targeting the spike protein
期刊论文
ACTA PHARMACOLOGICA SINICA, 2021, 页码: 9
作者:
Wang, Lin
;
Wu, Yan
;
Yao, Sheng
;
Ge, Huan
;
Zhu, Ya
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  |  
浏览/下载:83/0
  |  
提交时间:2021/11/04
SARS-CoV-2
natural products
virtual screening
spike protein
protein-protein interaction modulators
Discovery of Novel Allosteric Modulators Targeting an Extra-Helical Binding Site of GLP-1R Using Structure- and Ligand-Based Virtual Screening
期刊论文
BIOMOLECULES, 2021, 卷号: 11, 期号: 7, 页码: 14
作者:
Zhou, Qingtong
;
Guo, Wanjing
;
Dai, Antao
;
Cai, Xiaoqing
;
Vass, Marton
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  |  
浏览/下载:38/0
  |  
提交时间:2021/08/17
GLP-1R
virtual screening
allosteric modulator
drug discovery
molecular docking
Identification of novel anti-inflammatory Nur77 modulators by virtual screening
期刊论文
BIOORGANIC CHEMISTRY, 2021, 卷号: 112, 页码: 7
作者:
Ding, Xiaoyu
;
Zhao, Zijie
;
Wu, Yue
;
Zhang, Hao
;
Chen, Kaixian
收藏
  |  
浏览/下载:43/0
  |  
提交时间:2021/08/17
Nur77
Binding site evaluation
Virtual Screening
Inflammation
Discovery of novel reversible monoacylglycerol lipase inhibitors via docking-based virtual screening
期刊论文
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2021, 卷号: 41, 页码: 6
作者:
Xiong, Fengmin
;
Ding, Xiaoyu
;
Zhang, Hao
;
Luo, Xiaomin
;
Chen, Kaixian
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2021/08/17
Monoacylglycerol lipase
Inhibitor
Virtual screening
Inflammation
Discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 via virtual screening and biochemical evaluation
期刊论文
BIOORGANIC CHEMISTRY, 2021, 卷号: 110, 页码: 8
作者:
Guo, Sheng
;
Xie, Hang
;
Lei, Yu
;
Liu, Bin
;
Zhang, Li
收藏
  |  
浏览/下载:32/0
  |  
提交时间:2021/08/17
SARS-CoV-2
Main protease
Virtual screening
Biochemical evaluation
Discovery of New alpha-Glucosidase Inhibitors: Structure-Based Virtual Screening and Biological Evaluation
期刊论文
FRONTIERS IN CHEMISTRY, 2021, 卷号: 9, 页码: 9
作者:
Liu, Shan-Kui
;
Hao, Haifang
;
Bian, Yuan
;
Ge, Yong-Xi
;
Lu, Shengyuan
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  |  
浏览/下载:58/0
  |  
提交时间:2021/05/24
α
-glycosidase
virtual screening
cytotoxicity
type 2 diabetes
molecular docking
Design, synthesis and biological evaluation of pyrazolo[3,4-d]pyridazinone derivatives as covalent FGFR inhibitors
期刊论文
ACTA PHARMACEUTICA SINICA B, 2021, 卷号: 11, 期号: 3, 页码: 781-794
作者:
Wu, Xiaowei
;
Dai, Mengdi
;
Cui, Rongrong
;
Wang, Yulan
;
Li, Chunpu
收藏
  |  
浏览/下载:45/0
  |  
提交时间:2021/05/24
Tyrosine kinase
Covalent FGFR inhibitors
Virtual screening
Pyrazolo[3,4-d] pyridazinone
Structure-activity relationships
Antitumor efficacy
Ligand-based approach for predicting drug targets and for virtual screening against COVID-19
期刊论文
BRIEFINGS IN BIOINFORMATICS, 2021, 卷号: 22, 期号: 2, 页码: 1053-1064
作者:
Yang, Yanqing
;
Zhu, Zhengdan
;
Wang, Xiaoyu
;
Zhang, Xinben
;
Mu, Kaijie
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2021/11/16
D3Similarity
COVID-19
target prediction
database
virtual screening
Discovery of 2-(5-(quinolin-6-yl)-1,3,4-oxadiazol-2-yl)acetamide derivatives as novel PI3K alpha inhibitors via docking-based virtual screening
期刊论文
BIOORGANIC & MEDICINAL CHEMISTRY, 2021, 卷号: 29, 页码: 9
作者:
Gu, Dongyan
;
Cheng, Gang
;
Zhang, Mengmeng
;
Zhou, Yu-Bo
;
Li, Jia
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2021/05/24
PI3K alpha inhibitors
Virtual screening
2-(5-(quinolin-6-yl)-1,3,4 oxadiazol-2-yl)acetamide
Molecular dynamics
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