中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 上海药物研究所
  3. 中国科学院上海药物研究所
  4. 新药研究国家重点实验室
Insight into Thermodynamic and Kinetic Profiles in Small-Molecule Optimization

文献类型：期刊论文

作者Liu, Wei2,3,4; Jiang, Jingsheng1; Lin, Yating2,3,4; You, Qidong2,3,4; Wang, Lei2,3,4
刊名JOURNAL OF MEDICINAL CHEMISTRY
出版日期2022-08-25
卷号65期号:16页码:10809-10847
ISSN号0022-2623
DOI10.1021/acs.jmedchem.2c00682
通讯作者You, Qidong(youqd@163.com) ; Wang, Lei(leiwang.91@cpu.edu.cn)
英文摘要Structure-activity relationships (SARs) and structure-property relationships (SPRs) have been considered the most important factors during the drug optimization process. For medicinal chemists, improvements in the potencies and druglike properties of small molecules are regarded as their major goals. Among them, the binding affinity and selectivity of small molecules on their targets are the most important indicators. In recent years, there has been growing interest in using thermodynamic and kinetic profiles to analyze ligand- receptor interactions, which could provide not only binding affinities but also detailed binding parameters for small-molecule optimization. In this perspective, we are trying to provide an insight into thermodynamic and kinetic profiles in small-molecule optimization. Through a highlight of strategies on the small -molecule optimization with specific cases, we aim to put forward the importance of structure-thermodynamic relationships (STRs) and structure-kinetic relation-ships (SKRs), which could provide more guidance to find safe and effective small-molecule drugs.
WOS关键词ISOTHERMAL TITRATION CALORIMETRY ; PROTEIN-LIGAND INTERACTIONS ; TARGET RESIDENCE TIME ; STRUCTURE-AFFINITY RELATIONSHIPS ; POSITIVE ALLOSTERIC MODULATORS ; ENTROPY-DRIVEN BINDING ; STRUCTURE-BASED DESIGN ; LABEL-FREE DETECTION ; HYDROPHOBIC INTERACTIONS ; BIOLOGICAL EVALUATION
资助项目National Natural Science Foundation of China[2021QNRC001] ; National Natural Science Foundation of China[82173741] ; National Natural Science Foundation of China[82003582] ; Natural Science Foundation of Jiangsu Province of China[2021QNRC001] ; Double First Class Innovation Team of China Pharmaceutical University[2021QNRC001] ; National Science & Technology Major Project Key New Drug Creation and Manufacturing Program, China[82173741] ; National Science & Technology Major Project Key New Drug Creation and Manufacturing Program, China[82003582] ; National Science & Technology Major Project Key New Drug Creation and Manufacturing Program, China[81930100] ; State Key Laboratory of Natural Medicines, China Pharmaceutical University[BK20190559] ; Priority Academic Program Develop-ment of Jiangsu Higher Education Institutions ; CAST[CPU2018GY02] ; [2018ZX09711002] ; [2017ZX09302003] ; [2015ZX09101032] ; [SKLNMZZ202003]
WOS研究方向Pharmacology & Pharmacy
语种英语
WOS记录号WOS:000848579400001
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/302414]  
专题新药研究国家重点实验室
通讯作者You, Qidong; Wang, Lei
作者单位1.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China
2.China Pharmaceut Univ, Sch Pharm, Dept Med Chem, Nanjing 210009, Peoples R China
3.China Pharmaceut Univ, Sch Pharm, Jiangsu Key Lab Drug Design & Optimizat, Nanjing 210009, Peoples R China
4.China Pharmaceut Univ, Sch Pharm, State Key Lab Nat Med, Nanjing 210009, Peoples R China
推荐引用方式
GB/T 7714		 Liu, Wei,Jiang, Jingsheng,Lin, Yating,et al. Insight into Thermodynamic and Kinetic Profiles in Small-Molecule Optimization[J]. JOURNAL OF MEDICINAL CHEMISTRY,2022,65(16):10809-10847.
APA Liu, Wei,Jiang, Jingsheng,Lin, Yating,You, Qidong,&Wang, Lei.(2022).Insight into Thermodynamic and Kinetic Profiles in Small-Molecule Optimization.JOURNAL OF MEDICINAL CHEMISTRY,65(16),10809-10847.
MLA Liu, Wei,et al."Insight into Thermodynamic and Kinetic Profiles in Small-Molecule Optimization".JOURNAL OF MEDICINAL CHEMISTRY 65.16(2022):10809-10847.

入库方式： OAI收割

来源：上海药物研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。