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学科主题: 计算机化学与化学信息学
题名: Discovery of anti-SARS coronavirus drug based on molecular docking and database screening
其他题名: 基于分子对接和数据库筛选的抗SARS冠状病毒的药物设计
作者: Chen HF(陈海峰) ; Yao JH(姚建华) ; Sun J(孙晶) ; Li Q(李强) ; Li F(李丰) ; Fan BT(范波涛) ; Yuan SG(袁身刚)
通讯作者: 陈海峰
刊名: Chin. J. Chem.
发表日期: 2004
卷: 22, 期:8, 页:882-887
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所; 法国巴黎第七大学ITODYS
英文摘要: The active site of 3CL proteinase (3CL(pro)) 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 acceptor and donor with 3CL(pro) showing that the strategy of anti-SARS drug design based on molecular docking and database screening is feasible.
语种: 英语
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WOS记录号: WOS:000223452500024
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20605
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
Chen HF,Yao JH,Sun J,et al. Discovery of anti-SARS coronavirus drug based on molecular docking and database screening[J]. Chin. J. Chem.,2004,22(8):882-887.
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