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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
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)
2004
发表期刊Chin. J. Chem.
ISSN1001-604X
卷号22期号:8页码:882-887
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.
学科领域计算机化学与化学信息学
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
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收录类别SCI
语种英语
WOS记录号WOS:000223452500024
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sioc.ac.cn/handle/331003/20605
专题计算机化学与化学信息学研究室
通讯作者Chen HF(陈海峰)
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GB/T 7714
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.
APA 陈海峰.,姚建华.,孙晶.,李强.,李丰.,...&袁身刚.(2004).Discovery of anti-SARS coronavirus drug based on molecular docking and database screening.Chin. J. Chem.,22(8),882-887.
MLA 陈海峰,et al."Discovery of anti-SARS coronavirus drug based on molecular docking and database screening".Chin. J. Chem. 22.8(2004):882-887.
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