文献类型：期刊文献

英文题名：Analysis of the toxicological effects of Calycosin to alleviate diethyl phthalate exposure on cognitive impairment by network toxicology and chemical bioinformatics

作者：Zhang, Yu[1];Li, Jiawei[1,2];He, Zhenyu[1];Wang, Xinyu[3];Ma, Huanhuan[1];Peng, Ruirong[1];Kong, Fanming[1];Du, Zhihong[1];Fang, Ming[1,2];Li, Ling[1,2];Liu, Yongqi[1,2]

第一作者：张瑜

通信作者：Li, L[1];Liu, YQ[1]

机构：[1]Gansu Univ Chinese Med, Gansu Univ Key Lab Mol Med & Chinese Med Prevent &, Lanzhou 730000, Peoples R China;[2]Gansu Univ Chinese Med, Key Lab Dun Huang Med & Transformat, Minist Educ Peoples Republ China, Lanzhou 730000, Peoples R China;[3]Gansu Univ Chinese Med, Sch Pharm, Lanzhou 730000, Peoples R China

第一机构：甘肃中医药大学

通信机构：[1]corresponding author), Gansu Univ Chinese Med, Sch Basic Med Sci, Lanzhou 730000, Peoples R China.|[107351d2d02a88e1f325f]甘肃中医药大学基础医学院（敦煌医学研究所）;[10735]甘肃中医药大学;

年份：2025

卷号：232

外文期刊名：BRAIN RESEARCH BULLETIN

收录：;Scopus(收录号：2-s2.0-105018727512);WOS:【SCI-EXPANDED(收录号:WOS:001598832500001)】；

基金：This study was supported by the National Natural Science Foundation of China (No.82160896/82205318); 2022 Gansu Provincial Edu-cation Science and Technology Innovation Project Young Doctoral Fund Project (2022QB-097) .

语种：英文

外文关键词：Diethyl phthalate; Cognitive impairment; Calycosin; Molecular dynamics simulation; Machine learning algorithm

摘要：Diethyl phthalate (DEP), a synthetic plasticizer ubiquitously employed in personal care products and food packaging materials, demonstrates pronounced neurotoxic properties. However, the mechanism underlying its neurotoxicity remains unclear. First, ProTox3.0 was employed to predict toxicity profiles of environmental contaminants (DEP), followed by comprehensive network toxicology analysis to identify pivotal target proteins and perform functional enrichment investigations. Then, network pharmacology analysis elucidated potential therapeutic targets within Astragalus exhibiting neuroprotective efficacy against DEP-induced cognitive dysfunction. Following MCODE network analysis and molecular docking screening, PLCG1 was identified as the core target. Next, molecular docking simulations targeting PLCG1 facilitated the screening of bioactive constituents from Astragalus membranaceus, and a random forest model based on the cognitive dysfunction compound database was constructed to identify effective compounds. Finally, the neuroprotective potential of Calycosin was preliminarily assessed by molecular dynamics simulation and in vitro experiments. In conclusion, Calycosin may ameliorate the toxic effects of DEP exposure on cognitive impairment. This study provides a theoretical basis for the toxic mechanisms and prevention of cognitive impairment induced by DEP.