吡咯里西啶类生物碱小鼠腹腔注射急性毒性的QSAR研究

QSAR Study on Pyrrolizidine Alkaloids of Acute Toxicity in Mouse by Intraperitoneal Injection

吡咯里西啶类生物碱(Pyrrolizidine alkaloids,PAs)是一类分布广泛的天然有毒生物碱,主要分布在菊科、紫草科、豆科、兰科等植物中。采用偏最小二乘回归方法(PLS)进行降维,研究了11种吡咯里西啶类化合物的各种量化参数对其小鼠腹腔注射急性毒性的影响,并建立了毒性预测模型。预测模型为:Log(toxi)=-0.184303×LogP+0.02999×SAA+0.0251521×SAG+0.050163×Volume+0.142551×MR+0.108834×Polar+0.00161785×TE-0.137259×BE+0.0103498×IAE-0.0460575×EE+0.0506026×CCI+0.171899×HoF-0.555739×Dipole,结果表明该模型具有较好的毒性预测能力。

Pyrrolizidine alkaloids（PAs） is a kind of widely distributed natural toxic alkaloids,mainly distributed in the Asteraceae,Boraginaceae,Legume,Orchids and other plants.Eleven pyrrolizidine alkaloids compounds in various quantitative parameters for its toxic effects were studied,and the toxicity prediction model was set up by the method of partial least squares（PLS）.The toxicity prediction model was Log（toxi） =-0.184303×LogP＋0.02999×SAA＋0.0251521×SAG＋0.050163×Volume＋0.142551×MR＋ 0.108834×Polar＋0.00161785×TE-0.137259×BE＋0.0103498×IAE-0.0460575×EE＋0.0506026× CCI＋0.171899×HoF-0.555739×Dipole.The model has good toxicity prediction ability.