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Discovery of potential novel TRPC5 inhibitors by virtual screening and bioassay 期刊论文
BIOORGANIC & MEDICINAL CHEMISTRY, 2023, 卷号: 94, 页码: 117477
作者:  Shen,Meiling;  Li,Lingfeng;  Li,Yue;  Gu,Xi;  Bai,Longhui;  Xia,Chengfeng;  Xiong,Wenyong;  Zuo,Zhili
浏览  |  Adobe PDF(6089Kb)  |  收藏  |  浏览/下载：39/12  |  提交时间：2024/07/22
TRPC5  Inhibitors  Virtual screening  Ca 2+channel  CHANNELS  IDENTIFICATION  PERMEABILITY  CALCIUM  
Identification of 3H-benzo[b] [1,4] diazepine derivatives as PPARα agonists by in silico studies and biochemical evaluation 期刊论文
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023, 页码: 2256867
作者:  Li,Yue;  Lv,Mengjia;  Shen,Meiling;  Gu,Xi;  Zhang,Li;  Liu,Xingyong;  Chen,Jing;  Gong,Likun;  Zuo,Zhili
浏览  |  Adobe PDF(3338Kb)  |  收藏  |  浏览/下载：20/2  |  提交时间：2024/07/31
NAFLD  PPAR alpha agonist  virtual screening  biochemical evaluation  FATTY-ACID OXIDATION  GROMACS  
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: 104767
作者:  Guo,Sheng;  Xie,Hang;  Lei,Yu;  Liu,Bin;  Zhang,Li;  Xu,Yechun;  Zuo,Zhili
浏览  |  Adobe PDF(3181Kb)  |  收藏  |  浏览/下载：138/39  |  提交时间：2022/04/02
SARS-CoV-2  Main protease  Virtual screening  Biochemical evaluation  
Discovery of novel modulators targeting human TRPC5: Docking-based virtual screening, molecular dynamics simulation and binding af fi nity predication 期刊论文
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2021, 卷号: 102, 页码: 107795
作者:  Liu,Bin;  Zhang,Wei;  Guo,Sheng;  Zuo,Zhili
浏览  |  Adobe PDF(4277Kb)  |  收藏  |  浏览/下载：124/20  |  提交时间：2022/04/02
hTRPC5  Homology modeling  Molecular docking  Molecular dynamics simulation  Virtual screening  INHIBITOR  CHANNELS  GROMACS  POTENT  AMBER  IDENTIFICATION  CONSTRAINTS  INTEGRATION  AMYGDALA  
Discovery of a potent and selective adenylyl cyclase type 8 agonist by docking-based virtual screening 期刊论文
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2020, 卷号: 30, 期号: 2, 页码: 7
作者:  Weng, Zhiying;  Xu, Guowei;  Chen, Dingyuan;  Yang, Yaqing;  Song, Gao;  Shen, Wen;  Zhang, Shuqun;  Wang, LiangLiang;  Yang, Weimin;  Zuo, Zhili
收藏  |  浏览/下载：219/0  |  提交时间：2020/03/18
Adenylyl cyclases  Homology modeling  Consensus scoring  Molecular dynamics simulation  Virtual screening  Biological evaluation  
Ensemble docking-based virtual screening toward identifying inhibitors against Wee1 kinase 期刊论文
FUTURE MEDICINAL CHEMISTRY, 2019, 卷号: 11, 期号: 15, 页码: 1889-1906
作者:  Li, Yaping;  Wu, Dong-mei;  Kong, Ling-mei;  Zhang, Shuqun;  Du, Haibo;  Sun, Wei;  Zhang, Li;  Li, Yan;  Zuo, Zhili
收藏  |  浏览/下载：196/0  |  提交时间：2020/03/26
bioassay  ensemble docking  scoring function  virtual screening  Wee1 inhibitors  
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
作者:  Wang, Dong;  Li, Zhaoyang;  Liu, Yi;  Chen, Mo;  Chen, Nianhang;  Zuo, Zhili;  Kong, De-Xin
浏览  |  Adobe PDF(1462Kb)  |  收藏  |  浏览/下载：225/47  |  提交时间：2019/09/10
BRS-3D  monoamine oxidase selective inhibitors  virtual screening  
Natural Breviscapin, Mangiferin, and a Modified Mangostin Present Inhibitory Effect on Dipeptidyl Peptidase-IV 期刊论文
CHEMISTRYSELECT, 2018, 卷号: 3, 期号: 39, 页码: 10864-10868
作者:  Hou, Bo;  Kuang, Meng-Ting;  Chi, Xiao-Qian;  Li, Jin-Yu;  Yang, Liu;  Liu, Zhen-Hua;  Yuan, Ming-Yan;  Kong, Qing-Hua;  Hu, Jiang-Miao;  Zhou, Jun
收藏  |  浏览/下载：250/0  |  提交时间：2018/12/03
DPP-IV inhibitors  Scutellaria baicalensis  Mango  Natural products  Virtual Screening  
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
作者:  Li, Yaping;  Peng, Jiale;  Zhou, Yeheng;  Li, Penghua;  Li, Yingying;  Liu, Xingyong;  Siddique, Abu Nasar;  Zhang, Li;  Zuo, Zhili
收藏  |  浏览/下载：170/0  |  提交时间：2018/11/12
Checkpoint kinase 1 inhibitor  Virtual screening  Pharmacophore modeling  Molecular docking  Molecular dynamics simulations  
Discovery of novel wee1 inhibitors via structure-based virtual screening and biological evaluation 期刊论文
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2018, 卷号: 32, 期号: 9, 页码: 901-915
作者:  Li, Yaping;  Pu, Yinglan;  Liu, Hui;  Zhang, Li;  Liu, Xingyong;  Li, Yan;  Zuo, Zhili
收藏  |  浏览/下载：438/0  |  提交时间：2018/11/06
Wee1 inhibitors  Pharmacophore model  Molecular docking  Virtual screening  Molecular dynamics simulation