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A 3D model of SARS_CoV 3CL proteinase and its inhibitors design by virtual screening
文献类型：期刊论文
| 作者 | Xiong, B ; Gui, CS; Xu, XY; Luo, C; Chen, J; Luo, HB; Chen, LL; Li, GW; Sun, T; Yu, CY
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| 刊名 | ACTA PHARMACOLOGICA SINICA
 |
| 出版日期 | 2003-06 |
| 卷号 | 24期号:6页码:497-504 |
| 关键词 | severe acute respiratory syndrome (SARS) 3CL proteinase inhibitors molecular modeling virtual screening bioinformatics |
| ISSN号 | 1671-4083 |
| 文献子类 | Article |
| 英文摘要 | AIM: To constructed a three-dimensional (3D) model for the 3C like (3CL) proteinase of SARS coronavirus (SARS_CoV), and to design inhibitors of the 3CL proteinase based on the 3D model. METHODS: Bioinformatics analyses were performed to search the homologous proteins of the SARS_CoV 3CL proteinase from the GenBank and PDB database. A 3D model of the proteinase was constructed by using homology modeling technique. Targeting to the 3D model and its X-ray crystal structure of the main proteinase (M(pro)) of transmissible gastroenteritis virus (TGEV), virtual screening was performed employing molecular docking method to identify possible 3CL proteinase inhibitors from small molecular databases. RESULTS: Sequence alignment indicated that the SARS_CoV 3CL proteinase was extremely homologous to TGEV M(pro), especially the substrate-binding pocket (active site). Accordingly, a 3D model for the SARS_CoV 3CL proteinase was constructed based on the crystal structure of TGEV M(pro). The 3D model adopts a similar fold of the TGEV M(pro), its structure and binding pocket feature are almost as same as that of TGEV M(pro). The tested virtual screening indicated that 73 available proteinase inhibitors in the MDDR database might dock into both the binding pockets of the TGEV M(pro) and the SARS-CoV 3CL proteinase. CONCLUSIONS: Either the 3D model of the SARS_CoV 3CL proteinase or the X-ray crystal structure of the TGEV M(pro) may be used as a starting point for design anti-SARS drugs. Screening the known proteinase inhibitors may be an appreciated shortcut to discover anti-SARS drugs. |
| WOS关键词 | ORBITAL ELECTRONEGATIVITY ; ALIGNMENT ; DOCKING ; FOLD |
| WOS研究方向 | Chemistry ; Pharmacology & Pharmacy |
| 语种 | 英语 |
| CSCD记录号 | CSCD:1272809 |
| WOS记录号 | WOS:000183575100003 |
| 出版者 | SHANGHAI INST MATERIA MEDICA |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274225]  |
| 专题 | 新药研究国家重点实验室 中科院受体结构与功能重点实验室 |
| 通讯作者 | Jiang, HL |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Biol Sci, Shanghai Inst Mat Med, State Key Lab Drug Res,Drug Discovery & Design Ct, Shanghai 201203, Peoples R China 2.Shanghai Ctr Bioinformat Technol, Shanghai 201203, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Biol Sci, Inst Biochem & Cell Biol, Shanghai 200031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xiong, B,Gui, CS,Xu, XY,et al. A 3D model of SARS_CoV 3CL proteinase and its inhibitors design by virtual screening[J]. ACTA PHARMACOLOGICA SINICA,2003,24(6):497-504. |
| APA | Xiong, B.,Gui, CS.,Xu, XY.,Luo, C.,Chen, J.,...&Jiang, HL.(2003).A 3D model of SARS_CoV 3CL proteinase and its inhibitors design by virtual screening.ACTA PHARMACOLOGICA SINICA,24(6),497-504. |
| MLA | Xiong, B,et al."A 3D model of SARS_CoV 3CL proteinase and its inhibitors design by virtual screening".ACTA PHARMACOLOGICA SINICA 24.6(2003):497-504. |
入库方式： OAI收割
来源：上海药物研究所
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