ICCAS OpenIR
Discovery of Multitarget Inhibitors by Combining Molecular Docking with Common Pharmacophore Matching
Wei, Dengguo1,2; Jiang, Xiaolu1; Zhou, Lu1; Chen, Jing1,2; Chen, Zheng1; He, Chong1; Yang, Kun1,2; Liu, Ying1; Pei, Jianfeng2; Lai, Luhua1,2
2008-12-25
Source PublicationJOURNAL OF MEDICINAL CHEMISTRY
ISSN0022-2623
Volume51Issue:24Pages:7882-7888
AbstractMultitarget drugs have been to be found effective in controlling complex diseases. However, how to design multitarget drugs presents a great challenge. We have developed a computer-assisted strategy to screen for multitarget inhibitors using a combination of molecular docking and common pharmacophore matching. This strategy was successfully applied to screen for dual-target inhibitors against both the human leukotriene A(4) hydrolase (LTA4H-h) and the human nonpancreatic secretory phospholipase A2 (hnps-PLA2). Three compounds screened from the chemical database MDL Available Chemical Directory were found to inhibit these two enzymes at the 10 mu M level. Moreover, one synthetic compound matching the common pharmacophores inhibits LTA4H-h and hnps-PLA2 with IC(50) values of 35 nM and 7.3 mu M, respectively. The common pharmacophore model can also be used to search small molecule databases or collections of existing inhibitors, as well as to guide combinatorial library design to search for ideal multitarget inhibitors.
DOI10.1021/jm8010096
Indexed BySCI
Language英语
WOS IDWOS:000261876400025
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:96[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/65400
Collection中国科学院化学研究所
Corresponding AuthorLai, Luhua
Affiliation1.Peking Univ, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
2.Peking Univ, Ctr Theoret Biol, Beijing 100871, Peoples R China
Recommended Citation
GB/T 7714
Wei, Dengguo,Jiang, Xiaolu,Zhou, Lu,et al. Discovery of Multitarget Inhibitors by Combining Molecular Docking with Common Pharmacophore Matching[J]. JOURNAL OF MEDICINAL CHEMISTRY,2008,51(24):7882-7888.
APA Wei, Dengguo.,Jiang, Xiaolu.,Zhou, Lu.,Chen, Jing.,Chen, Zheng.,...&Lai, Luhua.(2008).Discovery of Multitarget Inhibitors by Combining Molecular Docking with Common Pharmacophore Matching.JOURNAL OF MEDICINAL CHEMISTRY,51(24),7882-7888.
MLA Wei, Dengguo,et al."Discovery of Multitarget Inhibitors by Combining Molecular Docking with Common Pharmacophore Matching".JOURNAL OF MEDICINAL CHEMISTRY 51.24(2008):7882-7888.
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