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Discovery of potentially biased agonists of mu-opioid receptor (MOR) through molecular docking, pharmacophore modeling, and MD simulation 期刊论文
COMPUTATIONAL BIOLOGY AND CHEMISTRY, 2021, 卷号: 90, 页码: 107405
Authors:  Jiang,Xuan;  Li,Shuxiang;  Zhang,Hongbin;  Wang,Liang-Liang
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mu-Opioid receptors (MOR)  Biased ligands  Molecular docking  Hip-hop pharmacophore  MD simulation  
New ent-kaurane diterpenes from the roasted arabica coffee beans and molecular docking to alpha-glucosidase 期刊论文
FOOD CHEMISTRY, 2021, 卷号: 345, 页码: 128823
Authors:  Hu,GuiLin;  Peng,XingRong;  Dong,Ding;  Nian,Yin;  Gao,Ya;  Wang,XiaoYuan;  Hong,DeFu;  Qiu,MingHua
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Coffea arabica  Ent-kaurane diterpene  alpha-Glucosidase  Molecular docking  
Synthesis, antitumor activity, and molecular docking of (-)-epigallocatechin-3-gallate-4 beta-triazolopodophyllotoxin conjugates 期刊论文
JOURNAL OF ASIAN NATURAL PRODUCTS RESEARCH, 2021, 卷号: 23, 期号: 8, 页码: 772-780
Authors:  Zi,Cheng-Ting;  Yang,Liu;  Hu,Yue;  Zhang,Pan;  Tang,Han;  Zhang,Bang-Lei;  Shen,Xiao-Jing;  Kong,Qing-Hua;  Wang,Ya;  Wang,Xuan-Jun;  Sheng,Jun
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Podophyllotixin  EGCG  click reaction  antitumor activity  molecular docking  PODOPHYLLOTOXIN  DERIVATIVES  CONGENERS  
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
Authors:  Liu,Bin;  Zhang,Wei;  Guo,Sheng;  Zuo,Zhili
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hTRPC5  Homology modeling  Molecular docking  Molecular dynamics simulation  Virtual screening  INHIBITOR  CHANNELS  GROMACS  POTENT  AMBER  IDENTIFICATION  CONSTRAINTS  INTEGRATION  AMYGDALA  
FPR2-based anti-inflammatory and anti-lipogenesis activities of novel meroterpenoid dimers from Ganoderma 期刊论文
BIOORGANIC CHEMISTRY, 2021, 卷号: 116, 页码: 105338
Authors:  Peng,Xing-Rong;  Wang,Qian;  Wang,Hui-Rong;  Hu,Kun;  Xiong,Wen-Yong;  Qiu,Ming-Hua
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Ganoderma applanatum  Meroterpenoid dimers  Molecular docking  Anti-lipogenesis  FPR2-based inflammation  INDUCED INSULIN-RESISTANCE  ADIPOCYTE DIFFERENTIATION  OBESITY  INFLAMMATION  DEFICIENCY  MACROPHAGES  ACTIVATION  EXPRESSION  LIGAND  MICE  
Polymethylated acylphloroglucinols from Rhodomyrtus tomentosa exert acetylcholinesterase inhibitory effects 期刊论文
BIOORGANIC CHEMISTRY, 2021, 卷号: 107, 页码: 104519
Authors:  Qin,Xu-Jie;  Liu,Hui;  Li,Pan-Pan;  Ni,Wei;  He,Li;  Khan,Afsar;  Hao,Xiao-Jiang;  Liu,Hai-Yang
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Rhodomyrtus tomentosa  Polymethylated acyphloroglucinols  AChE inhibitory effect  Molecular docking  PHLOROGLUCINOL MEROTERPENOIDS  LEAVES  DERIVATIVES  TWIGS  BETA  
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
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delta opioid receptor agonists  3D-QSAR  Homology modeling  Molecular dynamics simulation  Molecular docking  
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：113/13  |  Submit date：2019/07/29
Pharmacophore modeling  Molecular docking  Quantitative structure activity relationship (QSAR)  Molecular dynamics  AMPK  Activator  
Spectroscopic and Molecular Docking Approaches for Investigation of Interaction of Phellopterin with Human Serum Albumin 期刊论文
CHINESE JOURNAL OF ANALYTICAL CHEMISTRY, 2019, 卷号: 47, 期号: 3, 页码: E19027-E19033
Authors:  Cao Tuan-Wu;  Tan Xiao-Ping;  Huang Lu-Ping;  Shi Jian-Wei;  Xu Gang
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Phellopterin  Human serum albumin  Binding interaction  Fluorescence spectroscopy  Molecular docking  
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：132/13  |  Submit date：2019/03/25
IDO1  Molecular docking  HipHop pharmacophore  3D-QSAR  PAINS