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Identification of Novel TRPC5 Inhibitors by Pharmacophore-Based and Structure-Based Approaches 期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2020
Authors:  Li, Shuxiang;  Zhang, Shuqun;  Chen, Dingyuan;  Jiang, Xuan;  Liu, Bin;  Zhang, Hongbin;  Rachakunta, Munikishore;  Zuo, Zhili
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Computational simulation studies on the binding selectivity of Wee1 and Checkpoint kinase 1 by molecular dynamics simulation combined with free energy calculations 期刊论文
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020
Authors:  Li, Yaping;  Liu, Xingyong;  Zhang, Shuqun;  Wang, Liangliang;  Zhang, Li;  Zuo, Zhili
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Ensemble-based virtual screening in discovering potent inhibitors targeting Von Hippel-Lindau (VHL) E3 ubiquitin ligase 期刊论文
LIFE SCIENCES, 2020
Authors:  Liu, Yi;  Lei, Yu;  Guo, Sheng;  Zuo, Zhili
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Design, Synthesis, and Anticancer Activity of Novel Trimethoxyphenyl-Derived Chalcone-Benzimidazolium Salts 期刊论文
ACS OMEGA, 2019, 卷号: 4, 期号: 23, 页码: 20381-20393
Authors:  Yang, Jun-Li;  Ma, Yong-Hui;  Li, Yan-Hua;  Zhang, Yi-Peng;  Tian, Hong-Chang;  Huang, Yuan-Cheng;  Li, Yan;  Chen, Wen;  Yang, Li-Juan
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Design, synthesis and biological evaluation of novel copper-chelating acetylcholinesterase inhibitors with pyridine and N-benzylpiperidine fragments 期刊论文
BIOORGANIC CHEMISTRY, 2019, 卷号: 93, 页码: 13
Authors:  Zhou, Yeheng;  Sun, Wei;  Peng, Jiale;  Yan, Hui;  Zhang, Li;  Liu, Xingyong;  Zuo, Zhili
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Acetylcholinesterase  Drug design  N-acylhydrazone  Dementia  Copper-chelating  N-Benzylpiperidine  
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
Authors:  Pan, Chenling;  Meng, Hao;  Zhang, Shuqun;  Zuo, Zhili;  Shen, Yuehai;  Wang, Liangliang;  Chang, Kwen-Jen
View  |  Adobe PDF(1542Kb)  |  Favorite  |  View/Download:53/16  |  Submit date:2020/03/18
delta opioid receptor agonists  3D-QSAR  Homology modeling  Molecular dynamics simulation  Molecular docking  
Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy 期刊论文
FUTURE MEDICINAL CHEMISTRY, 2019, 卷号: 11, 期号: 8, 页码: 801-816
Authors:  Wang, Dong;  Li, Zhaoyang;  Liu, Yi;  Chen, Mo;  Chen, Nianhang;  Zuo, Zhili;  Kong, De-Xin
View  |  Adobe PDF(1462Kb)  |  Favorite  |  View/Download:60/7  |  Submit date:2019/09/10
BRS-3D  monoamine oxidase selective inhibitors  virtual screening  
Identification of potential AMPK activator by pharmacophore modeling, molecular docking and QSAR study 期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2019, 卷号: 79, 页码: 165-176
Authors:  Li, Yingying;  Peng, Jiale;  Li, Penghua;  Du, Haibo;  Li, Yaping;  Liu, Xingyong;  Zhang, Li;  Wang, Liang-Liang;  Zuo, Zhili
View  |  Adobe PDF(7335Kb)  |  Favorite  |  View/Download:85/8  |  Submit date:2019/07/29
Pharmacophore modeling  Molecular docking  Quantitative structure activity relationship (QSAR)  Molecular dynamics  AMPK  Activator  
Discovery of novel indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors by virtual screening 期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2019, 卷号: 78, 页码: 306-316
Authors:  Zhou, Yeheng;  Peng, Jiale;  Li, Penghua;  Du, Haibo;  Li, Yaping;  Li, Yingying;  Zhang, Li;  Sun, Wei;  Liu, Xingyong;  Zuo, Zhili
View  |  Adobe PDF(2732Kb)  |  Favorite  |  View/Download:97/9  |  Submit date:2019/03/25
IDO1  Molecular docking  HipHop pharmacophore  3D-QSAR  PAINS  
Pharmacophore modeling, molecular docking and molecular dynamics simulations toward identifying lead compounds for Chk1 期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2018, 卷号: 76, 页码: 53-60
Authors:  Li, Yaping;  Peng, Jiale;  Zhou, Yeheng;  Li, Penghua;  Li, Yingying;  Liu, Xingyong;  Siddique, Abu Nasar;  Zhang, Li;  Zuo, Zhili
Favorite  |  View/Download:76/0  |  Submit date:2018/11/12
Checkpoint kinase 1 inhibitor  Virtual screening  Pharmacophore modeling  Molecular docking  Molecular dynamics simulations