| Discovery of Anti-SARS Coronavirus Drug Based on Molecular Docking and Database Screening |
| |
| 引用本文： | 陈海峰 姚建华 孙晶 李强 李丰 范波涛 袁身刚. Discovery of Anti-SARS Coronavirus Drug Based on Molecular Docking and Database Screening[J]. 中国化学, 2004, 22(8): 882-887. DOI: 10.1002/cjoc.20040220825 |
| |
| 作者姓名： | 陈海峰 姚建华 孙晶 李强 李丰 范波涛 袁身刚 |
| |
| 作者单位： | [1]LaboratoryofComputerChemistry,ShanghaiInstituteofOrganicChemistry,ChineseAcademyofSciences,Shanghai200032,China [2]ITODYS,CNRSUMR7086,UniversitéParis7,1,rueGuydelaBrosse,75005Paris,France |
| |
| 基金项目： | Project supported by the Minister of Science and Technology of China (Nos. 2003CB114401 and 2002AA231011)，the National Natural ScienceFoundation of China (No. 20073058)，Science and Technology Committee of Shanghai (No. 02DJ14013)，Chinese Academy |
| |
| 摘 要： | The active site of 3CL proteinase (3CL^por) for coronavirus was identified by comparing the crystal structures of human and porcine coronavirus. The inhibitor of the main protein of rhinovirus (Ag7088) could bind with 3CL^pro of human coronavirus, then it was selected as the reference for molecular docking and database screening. The ligands from two databases were used to search potential lead structures with molecular docking. Several structures from natural products and ACD-SC databases were found to have lower binding free energy with 3CL^pro than that of Ag7088. These structures have similar hydrophobicity to Ag7088. They have complementary electrostatic potential and hydrogen bond aeceptor and donor with 3CL^pro, showing that the strategy of anti-SARS drug design based on molecular docking and database screening is feasible.
|
| 关 键 词： | 抗冠状病毒药 3CL蛋白酶 氢键 药物筛选 数据库 SARS |
Discovery of Anti-SARS Coronavirus Drug Based on Molecular Docking and Database Screening |
| |
| CHEN,Hai-Feng,a YAO,Jian-Huaa SUN,Jinga LI,Qianga LI,Fenga FAN,Bo-Taob YUAN,Shen-Ganga. Discovery of Anti-SARS Coronavirus Drug Based on Molecular Docking and Database Screening[J]. Chinese Journal of Chemistry, 2004, 22(8): 882-887. DOI: 10.1002/cjoc.20040220825 |
| |
| Authors: | CHEN Hai-Feng a YAO Jian-Huaa SUN Jinga LI Qianga LI Fenga FAN Bo-Taob YUAN Shen-Ganga |
| |
| Affiliation: | CHEN,Hai-Feng*,a YAO,Jian-Huaa SUN,Jinga LI,Qianga LI,Fenga FAN,Bo-Taob YUAN,Shen-Ganga |
| |
| Abstract: | The active site of 3CL proteinase (3CLpro) for coronavirus was identified by comparing the crystal structures of human and porcine coronavirus. The inhibitor of the main protein of rhinovirus (Ag7088) could bind with 3CLpro of human coronavirus, then it was selected as the reference for molecular docking and database screening. The ligands from two databases were used to search potential lead structures with molecular docking. Several structures from natural products and ACD-SC databases were found to have lower binding free energy with 3CLpro than that of Ag7088. These structures have similar hydrophobicity to Ag7088. They have complementary electrostatic potential and hydrogen bond acceptor and donor with 3CLpro, showing that the strategy of anti-SARS drug design based on molecular docking and database screening is feasible. |
| |
| Keywords: | coronavirus 3CLpro molecular docking |
| 本文献已被 CNKI 维普 等数据库收录！ |
|
