Virtual screening of novel noncovalent inhibitors for SARS-CoV 3C-like proteinase
文献类型：期刊论文
| 作者 | Liu, ZM; Huang, CK; Fan, KQ; Wei, P; Chen, H; Liu, SY; Pei, JF; Shi, L; Li, B; Yang, K |
| 刊名 | JOURNAL OF CHEMICAL INFORMATION AND MODELING
 |
| 出版日期 | 2005 |
| 卷号 | 45期号:1页码:10-17 |
| ISSN号 | 1549-9596 |
| DOI | 10.1021/ci049809b |
| 英文摘要 | The SARS coronavirus 3C-like proteinase is considered as a potential drug design target for the treatment of severe acute respiratory syndrome (SARS). Owing to the lack of available drugs for the treatment of SARS, the discovery of inhibitors for SARS coronavirus 3C-like proteinase that can potentially be optimized as drugs appears to be highly desirable. We have built a "flexible" three-dimensional model for SARS 3C-like proteinase by homology modeling and multicanonical molecular dynamics method and used the model for virtual screening of chemical databases. After Dock procedures, strategies including pharmocophore model, consensus scoring, and "drug-like" filters were applied in order to accelerate the process and improve the success rate of virtual docking screening hit lists. Forty compounds were purchased and tested by HPLC and colorimetric assay against SARS 3C-like proteinase. Three of them including calmidazolium, a well-known antagonist of calmodulin, were found to inhibit the enzyme with an apparent K-i from 61 to 178 mu M. These active compounds and their binding modes provide useful information for understanding the binding sites and for further selective drug design against SARS and other coronavirus. |
| 语种 | 英语 |
| WOS记录号 | WOS:000227982800002 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/57277]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Lai, LH |
| 作者单位 | 1.Peking Univ, Coll Chem & Mol Engn, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100871, Peoples R China 2.Peking Univ, Ctr Theoret Biol, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, ZM,Huang, CK,Fan, KQ,et al. Virtual screening of novel noncovalent inhibitors for SARS-CoV 3C-like proteinase[J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING,2005,45(1):10-17. |
| APA | Liu, ZM.,Huang, CK.,Fan, KQ.,Wei, P.,Chen, H.,...&Lai, LH.(2005).Virtual screening of novel noncovalent inhibitors for SARS-CoV 3C-like proteinase.JOURNAL OF CHEMICAL INFORMATION AND MODELING,45(1),10-17. |
| MLA | Liu, ZM,et al."Virtual screening of novel noncovalent inhibitors for SARS-CoV 3C-like proteinase".JOURNAL OF CHEMICAL INFORMATION AND MODELING 45.1(2005):10-17. |
入库方式： OAI收割
来源：化学研究所
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。