Self-Organizing Maps for the Classification of Gallic Acylate Polyphenols as HSV-1 Inhibitors
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
2014-06-01
发表期刊MEDICINAL CHEMISTRY
ISSN1573-4064
卷号10期号:4页码:388-401
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.
关键词Artificial Neural Network Counterpropagation Neural Networks Gallic Acylate Polyphenol Herpes Simplex Viruses Self-organizing Maps Structure-activity Relationship
资助信息National High-Tech R&D Program of China (863 Program) [2012AA020307]; Guangdong Recruitment Program of Creative Research Groups; National Natural Science Foundation of China [81001449, 81274170, 81173470]; Natural Science Foundation of Guangdong Province of China [S2012010008494]; project of State Key Laboratory Cultivation Base for the Chemistry and Molecular Engineering of Medicinal Resources; Ministry of Science and Technology of China [CMEMR2011-04]; State Key Laboratory of Natural and Biomimetic Drugs [K20120208]
学科领域Pharmacology & Pharmacy
收录类别SCI
语种英语
WOS研究方向Pharmacology & Pharmacy
WOS类目Chemistry, Medicinal
WOS记录号WOS:000334852400007
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.kib.ac.cn/handle/151853/18125
专题植物化学与西部植物资源持续利用国家重点实验室
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
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GB/T 7714
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.
APA Qiu, Xianxiu.,Zhong, Meigong.,Xiang, Yangfei.,Qu, Chang.,Pei, Ying.,...&Wang, Yifei.(2014).Self-Organizing Maps for the Classification of Gallic Acylate Polyphenols as HSV-1 Inhibitors.MEDICINAL CHEMISTRY,10(4),388-401.
MLA Qiu, Xianxiu,et al."Self-Organizing Maps for the Classification of Gallic Acylate Polyphenols as HSV-1 Inhibitors".MEDICINAL CHEMISTRY 10.4(2014):388-401.
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