title: Self-organizing maps for the classification of gallic acylate polyphenols as HSV-1 inhibitors.
abstract: Herpes simplex virus type 1 (HSV-1), a member of the Herpesviridae family, is a ubiquitous, contagious, hostadapted 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.
authors.forename: Xianxiu
authors.initials: X
authors.lastname: Qiu
authors.forename: Meigong
authors.initials: M
authors.lastname: Zhong
authors.forename: Yangfei
authors.initials: Y
authors.lastname: Xiang
authors.forename: Chang
authors.initials: C
authors.lastname: Qu
authors.forename: Ying
authors.initials: Y
authors.lastname: Pei
authors.forename: Yingjun
authors.initials: Y
authors.lastname: Zhang
authors.forename: Chongren
authors.initials: C
authors.lastname: Yang
authors.forename: Johann
authors.initials: J
authors.lastname: Gasteiger
authors.forename: Jun
authors.initials: J
authors.lastname: Xu
authors.forename: Zhong
authors.initials: Z
authors.lastname: Liu
authors.affiliation: Guangzhou Jinan Biomedicine Research and Development Center, National Engineering Research Center of Genetic Medicine, Jinan University, Guangzhou 510632, PR China. twang-yf@163.com.
authors.forename: Yifei
authors.initials: Y
authors.lastname: Wang
mesh_terms: D000818:Animals; D000998:Antiviral Agents / Q000494:pharmacology*; D002522:Chlorocebus aethiops; D018259:Herpesvirus 1, Human / Q000187:drug effects* / Q000235:genetics; D008826:Microbial Sensitivity Tests; D015394:Molecular Structure; D059808:Polyphenols / Q000494:pharmacology*; D012044:Regression Analysis; D013329:Structure-Activity Relationship; D014709:Vero Cells
chemical_list: D000998:Antiviral Agents; D059808:Polyphenols