石斛酚与丁香酸的ADMET分子模拟预测

The pharmacokinetics of gigantol and syringic acid

目的分子模拟预测石斛酚与丁香酸的吸收、分布、代谢、排泄和毒理性(ADMET),为进一步开发研究奠定基础。方法采用DS2.1中ADMET模块,从吸收性、水溶性、血脑屏障穿透性、与人细胞色素P450 2D6酶结合、肝毒性、与血浆蛋白结合6个方面进行测定。结果石斛酚的肝毒性比标准稍高,石斛酚与丁香酸的其他各方面的预测值都在正常范围内。结论石斛酚、丁香酸的ADMET测定结果符合药物研究开发的标准,可作为新药进一步研究。

Objective To predict the pharmacokinetics（ADMET） of gigantol and syringic acid by molecular modeling,and to lay the foundation for further research and development.Methods The module of DS2.1 in ADMET was used.Six aspects including the passive absorption,the aqueous solubility,the blood-brain barrier penetration,the cytochrome P450 2D6（CYP2D6）,the hepatotoxicity interactive abretry and the plasma protein binding were measured.Result The liver toxicity of gigantol was slightly higher than the standard and the others predicted values were within the normal range of gigantol and syringic acid.Conclusion The ADMET prediction result of gigantol and syringic acid show that the two compounds meet the standards of drug research,which can be used to guide the rational design of more potent new drugs.