QSAR Study on Rat Cardiotoxicity of Chemical Component of Chinese Herbs / 世界科学技术-中医药现代化

ABSTRACT

In order to provide a new way and method for safety evaluation of Chinese materia medica (CMM) and also to provide a reference for conventional animal experiments, computer toxicity prediction technique and method were established to predict the cardiotoxicity of CMM. Mold2 software (version 2.0.0) was used to calculate molecular descriptors of 1034 chemical components. Then, the random forest (RF) method and the support vector machine (SVM) method were used to screen the descriptors. After that, boosting trees method, SVM, regularized discriminant analysis method and RF method were used to build up prediction model, respectively. Finally, the cardiotoxicity of chemical components was predicted by the quantitative structure-activity relationship (QSAR) model with the best accuracy and Kappa value. The results showed that by comparing the accuracy and Kappa value of prediction model, it was found that the RF model was the optimal algorithm model with 86.3%accuracy and the Kappa value of 0. 725. Through the prediction research on chemical components of Chinese herbs with toxicity recorded in the Pharmacopoeia of People’s Republic of China (version2010),suchasEvodia rutaecarpa,North bean root,Murraya incense,some meaningful results had been received. It was concluded that QSAR model on prediction research of chemical components of Chinese herbs provided important references for further experimental studies and clinical researches.