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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
View  |  Adobe PDF(2066Kb)  |  Favorite  |  View/Download:6/1  |  Submit date:2021/01/05
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
Authors:  Li, Yaping;  Wu, Dong-mei;  Kong, Ling-mei;  Zhang, Shuqun;  Du, Haibo;  Sun, Wei;  Zhang, Li;  Li, Yan;  Zuo, Zhili
Favorite  |  View/Download:32/0  |  Submit date:2020/03/26
bioassay  ensemble docking  scoring function  virtual screening  Wee1 inhibitors  
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:79/7  |  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:78/6  |  Submit date:2019/03/25
IDO1  Molecular docking  HipHop pharmacophore  3D-QSAR  PAINS  
Diarylheptanoids from the root of Curcuma aromatica and their antioxidative effects 期刊论文
PHYTOCHEMISTRY LETTERS, 2018, 卷号: 27, 页码: 148-153
Authors:  Dong, Shengjuan;  Luo, Xiaodong;  Liu, Yaping;  Zhang, Mi;  Li, Baocai;  Dai, Weifeng
Favorite  |  View/Download:113/0  |  Submit date:2018/10/22
Curcuma aromatica  Diarylheptanoids  Antioxidant  
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:69/0  |  Submit date: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
Authors:  Li, Yaping;  Pu, Yinglan;  Liu, Hui;  Zhang, Li;  Liu, Xingyong;  Li, Yan;  Zuo, Zhili
Favorite  |  View/Download:351/0  |  Submit date:2018/11/06
Wee1 inhibitors  Pharmacophore model  Molecular docking  Virtual screening  Molecular dynamics simulation  
苯并噻唑类及苯并吡咯类化合物在制备抗肿瘤药物中的应用 专利
申请日期: 2018-06-28, 公开日期: 2018-10-16
Inventors:  左之利;  李雅萍;  张树群;  刘兴勇;  李艳;  张利
Favorite  |  View/Download:62/0  |  Submit date:2019/08/14
Pharmacophore modeling, molecular docking and molecular dynamics studies on natural products database to discover novel skeleton as non-puricie xanthine oxidase inhibitors 期刊论文
JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION, 2018, 卷号: 38, 期号: 3, 页码: 246-255
Authors:  Peng, Jiale;  Li, Yaping;  Zhou, Yeheng;  Zhang, Li;  Liu, Xingyong;  Zuo, Zhili
Favorite  |  View/Download:29/0  |  Submit date:2019/03/29
Pharmacophore modeling, molecular docking and molecular dynamics studies on natural products database to discover novel skeleton as non-puricie xanthine oxidase inhibitors 期刊论文
PLASTID GENOME EVOLUTION, 2018, 卷号: 85, 页码: 293-313
Authors:  Peng, Jiale;  Li, Yaping;  Zhou, Yeheng;  Zhang, Li;  Liu, Xingyong;  Zuo, Zhili
Favorite  |  View/Download:110/0  |  Submit date:2018/12/27