Predicting Toxic Monomer Components in Polygonum multiflorum Based on Quantitative Structure-activity Relationship

doi:10.19803/j.1672-8629.2021.04.12

Abstract

Abstract: Objective To evaluate the toxicity risks of 39 compounds in Polygonum multiflorum based on the quantitative structural-activity relationship, and provide reference for the screening and experimental evaluation of the toxic components. Methods According to the structures of parent nucleus, the compounds were divided into three categories: anthraquinone, anthrone and stibene glucosides. The structures were imported into Toxicity Estimation Software Tool toxicity estimation software tool, (TEST) and Derek Nexus. Oral toxicity LD50 and development toxicity of rats were the prediction endpoints for TEST All the toxicity prediction endpoints (including liver toxicity, nephrotoxicity, cardiotoxicity, neurotoxicity, irritation, phototoxicity and sensitization) except in vitro and in vivo mutagenicity, chromosomal damage and carcinogenicity were chosen to predict their potential toxicity targets and related alert structures. Results Oral toxicity LD50: the LD50 of 18 anthraquinone compounds ranged from 453.5 to 3 574.2 mg/kg, while that of 16 dianthrone monomers ranged from 125.3 to 1 239.6 mg/kg. Development toxicity: ω-hydroxyemodin and hydroxyemodin demonstrated the highest predictive value, followed by epicatechin and catechin. Toxicity targets and related alert structures: all the anthraquinone compounds were considered hepatotoxic, except for 6-methyl-1,3,8-trihydroxy-10H-anthracene-9-one, and they were predicted with the risks of photosensitization and skin sensitization, while the alert structures varied. All the stibene glucosides, except 2,3,5,4'-tetrahydroxy stilbene-2, 3-2-O-β-D -glucoside, showed the risk of thyroid gland toxicity. Most of the dianthrone monomers were photosensitive and skin-sensitizing, while catechin and epicatechin also had the risk of skin sensitization. Conclusion This study may shed light on the screening of toxic components of Polygonum multiflorum, targeted organs and the mechanism of different compound.

Key words: Polygonum multiflorum, LD50, hepatotoxicity, development toxicity, Derek Nexus, TEST

CLC Number:

R996

WANG Qi, YAN Ming, MA Shuangcheng, WEN Hairuo. Predicting Toxic Monomer Components in Polygonum multiflorum Based on Quantitative Structure-activity Relationship[J]. Chinese Journal of Pharmacovigilance, 2021, 18(4): 352-355.

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