Home

Citation: Wang Ren-Xiao, Liu Liang, Lai Lu-Hua, Tang You-Qi. Structure-Affinity Relationship of Thrombin inhibitors[J]. Acta Physico-Chimica Sinica, ;1998, 14(10): 887-892. doi: 10.3866/PKU.WHXB19981006 shu

Structure-Affinity Relationship of Thrombin inhibitors

1.
Institute of Physical Chemistry,Peking University,Beijing 100871

Received Date: 24 December 1997
Available Online: 15 October 1998

A new method which can estimate the binding affinity of an enzyme-ligand complex was applied to studying the inhibitors of thrombin. The three-dimensional structures of thrombininhibitor complexes were modeled from the crystalline structures of template compounds. Program SCORE was then used to predict the binding affinities of the complexes. Altogether 34 inhibitors of three series were analyzed. The calculated dissociation constants correlated well with the experimentally determined values. This result is much better than the ones given by standard molecular mechanics. By comparing the structures and the binding affinities of two inhibitors, it was demonstrated that this method could measure the contribution of each part of a ligand quantitatively and in turn give explicit structrue-activity relationships.
- Thrombin inhibitor,
- Binding affinity,
- Structure-based quantitative structure-activity relationship,
- Drug design
1. [1]
  Yihui Song , Shangshang Qin , Kai Wu , Chengyun Jin , Bin Yu . 生物化学在高水平创新型药学人才培养中的交叉融合应用——以去甲基化酶LSD1抑制剂的活性评价为例. University Chemistry, 2025, 40(6): 341-352. doi: 10.12461/PKU.DXHX202406018
2. [2]
  Zhilian Liu , Wengui Wang , Hongxiao Yang , Yu Cui , Shoufeng Wang . Ideological and Political Education Design for the Synthesis of Irinotecan Drug Intermediate 7-Ethyl Camptothecin. University Chemistry, 2024, 39(2): 89-93. doi: 10.3866/PKU.DXHX202306012
3. [3]
  Jiahao Zeng , Hui Chao . 诱导程序性细胞死亡的金属抗肿瘤药物研究. University Chemistry, 2025, 40(6): 145-159. doi: 10.12461/PKU.DXHX202406019
4. [4]
  Zhibei Qu , Changxin Wang , Lei Li , Jiaze Li , Jun Zhang . Organoid-on-a-Chip for Drug Screening and the Inherent Biochemistry Principles. University Chemistry, 2024, 39(7): 278-286. doi: 10.3866/PKU.DXHX202311039
5. [5]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
6. [6]
  Zihao Guo , Shichen Ma , Kin Shing Chan . 烯烃环化反应中6电子试剂的等瓣相似性和等电子关系. University Chemistry, 2025, 40(6): 160-166. doi: 10.12461/PKU.DXHX202408038
7. [7]
  Peng Zhan . Practice and Reflection in Training Medicinal Chemistry Graduate Students. University Chemistry, 2024, 39(6): 112-121. doi: 10.3866/PKU.DXHX202402022
8. [8]
  Rong Tian , Yadi Yang , Naihao Lu . Comprehensive Experimental Design of Undergraduate Students Based on Interdisciplinarity: Study on the Effect of Quercetin on Chlorination Activity of Myeloperoxidase. University Chemistry, 2024, 39(8): 247-254. doi: 10.3866/PKU.DXHX202312064
9. [9]
  Shuang Yang , Qun Wang , Caiqin Miao , Ziqi Geng , Xinran Li , Yang Li , Xiaohong Wu . Ideological and Political Education Design for Research-Oriented Experimental Course of Highly Efficient Hydrogen Production from Water Electrolysis in Aerospace Perspective. University Chemistry, 2024, 39(11): 269-277. doi: 10.12461/PKU.DXHX202403044
10. [10]
  Haiying Jiang , Huilin Guo , Yongliang Cheng , Tongyu Xu , Jiquan Liu , Mingli Peng . Teaching Design of the Nernst Equation Based on the “Flipped Classroom” Method. University Chemistry, 2024, 39(8): 84-90. doi: 10.3866/PKU.DXHX202312091
11. [11]
  Ziheng Zhuang , Xiao Xu , Kin Shing Chan . Superdrugs for Superbugs. University Chemistry, 2024, 39(9): 128-133. doi: 10.3866/PKU.DXHX202309040
12. [12]
  Xianfei Chen , Wentao Zhang , Haiying Du . Experimental Design of Computational Materials Science Based on Scientific Research Cases. University Chemistry, 2025, 40(3): 52-61. doi: 10.3866/PKU.DXHX202403112
13. [13]
  Tianqi Bai , Kun Huang , Fachen Liu , Ruochen Shi , Wencai Ren , Songfeng Pei , Peng Gao , Zhongfan Liu . 石墨烯厚膜热扩散系数与微观结构的关系. Acta Physico-Chimica Sinica, 2025, 41(3): 2404024-. doi: 10.3866/PKU.WHXB202404024
14. [14]
  Qin Hou , Jiayi Hou , Aiju Shi , Xingliang Xu , Yuanhong Zhang , Yijing Li , Juying Hou , Yanfang Wang . Preparation of Cuprous Iodide Coordination Polymer and Fluorescent Detection of Nitrite: A Comprehensive Chemical Design Experiment. University Chemistry, 2024, 39(8): 221-229. doi: 10.3866/PKU.DXHX202312056
15. [15]
  Xiaoxuan Yu , Wukun Liu . Practice of Ideological and Political Education in Medicinal Chemistry for Pharmacy Administration Major: A Case Study on the Discovery of Cisplatin’s Anticancer Function. University Chemistry, 2025, 40(4): 408-414. doi: 10.12461/PKU.DXHX202405200
16. [16]
  Yangrui Xu , Yewei Ren , Xinlin Liu , Hongping Li , Ziyang Lu . 具有高传质和亲和表面的NH₂-UIO-66基疏水多孔液体用于增强CO₂光还原. Acta Physico-Chimica Sinica, 2024, 40(11): 2403032-. doi: 10.3866/PKU.WHXB202403032
17. [17]
  Liping Wang , Huanfeng Wang , Yuling Li , Lingchuan Li , Xiaojing Li , Huifeng Chen , Bowen Ji , Linna Wang . Exploring the Full Process of a Research-Based Teaching Model through the Deep Integration of Theory and Practice: A Case Study of the Self-Designed Scheme for “Determination of Total Acid Content in White Vinegar”. University Chemistry, 2025, 40(5): 244-251. doi: 10.12461/PKU.DXHX202406035
18. [18]
  Guangming Yang , Yunhui Long . Design and Implementation of Analytical Chemistry Curriculum Based on the Learning Community of Teachers and Students. University Chemistry, 2024, 39(3): 132-137. doi: 10.3866/PKU.DXHX202309089
19. [19]
  Heng Zhang . Determination of All Rate Constants in the Enzyme Catalyzed Reactions Based on Michaelis-Menten Mechanism. University Chemistry, 2024, 39(4): 395-400. doi: 10.3866/PKU.DXHX202310047
20. [20]
  Yucheng Jiang , Qi Zhang , Lingling Wei , Dong Xue . Curriculum Design for “Chemistry & Social Progress” Based on Thematic Lectures. University Chemistry, 2024, 39(4): 251-254. doi: 10.3866/PKU.DXHX202309103

Get Citation

PDF

XML

Metrics

PDF Downloads(2147)
Abstract views(4160)
HTML views(79)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return