Non-Covalent Interactions with Aromatic Rings: Current Understanding and Implications for Rational Drug Design
文献类型：期刊论文
| 作者 | Li, Shanshan1,2,3; Xu, Yuan2; Shen, Qiancheng2; Liu, Xian2; Lu, Jing2; Chen, Yadong1,3; Lu, Tao1,3; Luo, Cheng2 ; Luo, Xiaomin2; Zheng, Mingyue2
|
| 刊名 | CURRENT PHARMACEUTICAL DESIGN
 |
| 出版日期 | 2013-11 |
| 卷号 | 19期号:36页码:6522-6533 |
| ISSN号 | 1381-6128 |
| 关键词 | pi-pi interactions cation-pi interactions anion-pi interactions quantum mechanical calculations crystallographic data mining rational drug design Acetylcholine esterase (AChE) HMG-CoA reductase (HMGR) serine protease factor Xa (fXa) |
| DOI | 10.2174/13816128113199990440 |
| 文献子类 | Article |
| 英文摘要 | Non-covalent interactions like hydrogen bonding, hydrophobic interactions and salt bridges, have been our primary focus in designing and optimizing drugs. Recently, there is mounting evidence that non-covalent interactions involving aromatic rings are also potent forces for the recognition between small drug-like compounds and their targets. Understanding of these interactions and their physical origin is of significant interest for improving the current drug design strategy. Hence, numerous efforts have been devoted to elucidating the structural, geometrical, energetic, and thermodynamic properties of these interactions, which include pi-pi, cation-pi and anion-pi interactions. In this review, we established a framework to systematically understand the structural basis and physicochemical properties of the aromatic interactions at the binding interface of protein-ligand complexes. Firstly, we presented an introduction including the definition, universality, energy components, geometry conformations and substituent effects of these interactions. Secondly, we retrospected the widely employed computational approaches for studying these interactions, including quantum mechanical calculations and crystallographic data mining. Finally, we illustrated with several representative protein-ligand systems to show how the aromatic interactions contribute to the design and optimization of ligand in both affinity and specificity. |
| WOS关键词 | ANION-PI INTERACTIONS ; MODEL CHEMISTRY CALCULATIONS ; MAIN-GROUP THERMOCHEMISTRY ; POTENTIAL-ENERGY SURFACE ; FACTOR XA INHIBITORS ; DER-WAALS COMPLEXES ; CATION-PI ; STACKING INTERACTIONS ; AB-INITIO ; BENZENE DIMER |
| 资助项目 | National High Technology Research and Development Program of China[2012AA020302] ; National Natural Science Foundation of China[21021063] ; National Natural Science Foundation of China[81001399] ; National Science and Technology Major Project "Key New Drug Creation and Manufacturing Program"[2013ZX09507-004] |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| 出版者 | BENTHAM SCIENCE PUBL LTD |
| WOS记录号 | WOS:000325152300012 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277411]  |
| 专题 | 药物发现与设计中心 中科院受体结构与功能重点实验室 新药研究国家重点实验室 药物安全性评价中心 |
| 通讯作者 | Lu, Tao |
| 作者单位 | 1.China Pharmaceut Univ, Sch Sci, State Key Lab Nat Med, Nanjing 210009, Jiangsu, Peoples R China; 2.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China 3.China Pharmaceut Univ, Sch Sci, Lab Mol Design & Drug Discovery, Nanjing 210009, Jiangsu, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Li, Shanshan,Xu, Yuan,Shen, Qiancheng,et al. Non-Covalent Interactions with Aromatic Rings: Current Understanding and Implications for Rational Drug Design[J]. CURRENT PHARMACEUTICAL DESIGN,2013,19(36):6522-6533. |
| APA | Li, Shanshan.,Xu, Yuan.,Shen, Qiancheng.,Liu, Xian.,Lu, Jing.,...&Jiang, Hualiang.(2013).Non-Covalent Interactions with Aromatic Rings: Current Understanding and Implications for Rational Drug Design.CURRENT PHARMACEUTICAL DESIGN,19(36),6522-6533. |
| MLA | Li, Shanshan,et al."Non-Covalent Interactions with Aromatic Rings: Current Understanding and Implications for Rational Drug Design".CURRENT PHARMACEUTICAL DESIGN 19.36(2013):6522-6533. |
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。