基于计算机模拟的马齿苋抗炎活性成分筛选

In silico study of the anti-inflammatory activity of Portulaca oleracea L.ingredients

目的:利用计算机模拟筛选马齿苋中抗炎和免疫调节的化学成分。方法:使用Sybyl-X 2.0软件的Surflex-Dock模块进行分子对接;根据Lipinski五规则,使用Schrodinger的QikProp模块进行类药性预筛选评估;最后使用pkCSM预测所研究化合物的药动学特性。结果:最终从71个化合物中筛选出7个对S100A8/S100A9毒性最小、药理活性最好的化合物,分别是:化合物40(oleraciamide B),53(N-cis-hibiscusamide),71(portulene),55(N-trans-hibiscusamide),56(racemic oleracein E),64(cycloartenol)和65(lupeol)。结论:马齿苋中的少量植物化学物质与S100A8/S100A9有较好的相互作用,且表现出很强的类药性。

Objective:To screen the anti-inflammatory and immunomodulatory chemical components in Portulaca oleracea L.by computer simulation.Methods:The Surflex-Dock module of SYBYL-X 2.0 software was used for molecular docking;according to Lipinski’s five rules,Schrodinger’s QikProp module was used to conduct pre-screening and evaluation of drug-like properties;finally,PKCSM was used to predict the results of the pharmacokinetic.Results:Seven compounds were screened from 71 compounds with the least toxicity and best pharmacological activity for S100 A8/S100 A9,namely:compound 40(oleraciamide B),compound 53(N-cis-hibiscusamide),compound 71(portulene),compound 55(N-trans-Hibiscusamide),compound 56(racemic oleracein E),compound 64(cycloartenol),and compound 65(lupeol).Conclusion:A small amount of phytochemicals in Portulaca oleracea L.have good interactions with S100 A8/S100 A9,and show strong drug-like properties.