基于分子对接、分子动力学模拟虚拟筛选中药来源的醛脱氢酶1A1抑制剂  

Screening of aldehyde dehydrogenase 1A1 inhibitors derived from traditional Chinese medicines based on molecular docking,molecular dynamics simulation and virtual screening

作　　者：吴辉渊[1] 邓兰 李芬芬 WU Hui-yuan;DENG Lan;LI Fen-fen(Affiliated Hospital of Jiangxi University of Traditional Chinese Medicine,Nanchang 330006,China)

机构地区：[1]江西中医药大学附属医院,330006

出　　处：《中国现代药物应用》2022年第24期183-190,共8页Chinese Journal of Modern Drug Application

基　　金：江西省卫生健康委科技计划(项目编号:202210810)。

摘　　要：目的基于分子对接、分子动力学模拟技术从中药化合物库中筛选醛脱氢酶1A1(ALDH1A1)抑制剂。方法运用计算机虚拟技术,进行分子对接、类药性、药动学、分子动力学模拟的筛选流程,从中药化学物库中筛选ALDH1A1抑制剂。结果血竭素表现出良好的ALDH1A1抑制活性及类药性,预测命中分子可有效抑制ALDH1A1活性;通过酶活抑制实验验证抑制效应,运用分子动力学模拟分析结合能。结论整合多种虚拟筛选技术挖掘到ALDH1A1抑制剂——血竭素。Objective Based on molecular docking and molecular dynamics simulation techniques,aldehyde dehydrogenase 1A1(ALDH1A1)inhibitor was screened from the Chinese medicine compound library.Methods The screening process of molecular docking,pharmacodrugism,pharmacokinetics and molecular dynamics simulation was carried out by computer virtual technology,and ALDH1A1 inhibitors were screened from the chemical library of traditional Chinese medicine.Results Cochinchinenin showed good ALDH1A1 inhibitory activity and drug-like properties,and predicted that the hit molecule could effectively inhibit ALDH1A1 activity;The inhibition effect was verified by enzyme activation inhibition experiments,and Molecular dynamics simulations were used to analyze binding energy.Conclusion Integration of a variety of virtual screening techniques to mine the ALDH1A1 inhibitor——Cochinchinenin.

关 键 词：分子对接 分子动力学模拟 醛脱氢酶1A1 抑制剂 血竭素 

分 类 号：R284[医药卫生—中药学]