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题名: Self-Organizing Maps for the Classification of Gallic Acylate Polyphenols as HSV-1 Inhibitors
作者: Qiu, Xianxiu1, 2; Zhong, Meigong1, 2; Xiang, Yangfei1, 2; Qu, Chang1; Pei, Ying1; Zhang, Yingjun4; Yang, Chongren4; Gasteiger, Johann5; Xu, Jun3; Liu, Zhong1; Wang, Yifei1
刊名: MEDICINAL CHEMISTRY
关键词: Artificial neural network ; counterpropagation neural networks ; gallic acylate polyphenol ; herpes simplex viruses ; self-organizing maps ; structure-activity relationship
英文摘要: Herpes simplex virus type 1 (HSV-1), a member of the Herpesviridae family, is a ubiquitous, contagious, host-adapted pathogen that causes a wide variety of disease states, such as herpes labialis ("cold sores") and encephalitis. Recently, due to the appearance of acyclovir-resistant HSV-1 mutants, a rapidly growing area of research has been the identification of novel small molecules (whether found in traditional medicine or not) with antiviral activity. One group of these novel pre-drugs is gallic acylate polyphenols. Here, detailed insight into the influence of the chemical structure on anti-HSV-1 activity of gallic acylate polyphenols has been provided based on an exploration of structure-function relationships through self-organizing maps and counterpropagation neural networks. A number of descriptors were investigated to construct optimized models. The resulting model exhibits a correct prediction rate of 90.67%, with active molecule classification accuracy higher than 95.00%, demonstrating that the electrostatic effect and distance between atoms are related to HSV-1 inhibition for these gallic acylate polyphenols. The results provide insights into the influence of the chemical structure on anti-HSV-1 activity of gallic acylate polyphenols.
出版日期: 2014-06-01
卷号: 10, 期号:4, 页码:388-401
语种: 英语
ISSN号: 1573-4064
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/18125
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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作者单位: 1.Jinan Univ, Natl Engn Res Ctr Genet Med, Guangzhou Jinan Biomed Res & Dev Ctr, Guangzhou 510632, Guangdong, Peoples R China
2.Jinan Univ, Coll Pharm, Guangzhou 510632, Guangdong, Peoples R China
3.Sun Yat Sen Univ, Sch Pharmaceut Sci, Res Ctr Drug Discovery, Guangzhou 510006, Guangdong, Peoples R China
4.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resources West Ch, Kunming 650204, Peoples R China
5.Univ Erlangen Nuernberg, Inst Organ Chem, Comp Chem Ctr, D-91052 Erlangen, Germany

Recommended Citation:
Qiu, Xianxiu,Zhong, Meigong,Xiang, Yangfei,et al. Self-Organizing Maps for the Classification of Gallic Acylate Polyphenols as HSV-1 Inhibitors[J]. MEDICINAL CHEMISTRY,2014,10(4):388-401.
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