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Toxicity is one of the most important factors limiting the success of new drug development. In this paper, we built a fast and convenient new method (Carrier protein binding information-toxicity relationship, CPBITR) for predicting drug acute toxicity based on the perspective of binding information with carrier protein. First, we studied the binding information between carbamate pesticides and human serum albumin (HSA) through various spectroscopic methods and molecular docking. Then a total of 16 models were established to clarify the relationship between binding information with HSA and drug toxicity. The results showed that the binding information was related to toxicity. Finally we obtained the effective toxicity prediction model for carbamate pesticides. And the "Platform for Predicting Drug Toxicity Based on the Information of Binding with Carrier Protein" was established with the Back-propagation neural network model. We proposed and proved that it was feasible to predict drug toxicity from this new perspective: binding with carrier protein. According to this new perspective, toxicity prediction model of other drugs can also be established. This new method has the advantages of convenience and fast, and can be used to screen out low-toxic drugs quickly in the early stage. It is helpful for drug research and development. Copyright © 2021 Elsevier B.V. All rights reserved.


Yue Xing, Zishi Wang, Xiangshuai Li, Chenxin Hou, Jiashuang Chai, Xiangfen Li, Jing Su, Jinsheng Gao, Hongliang Xu. A new method for predicting the acute toxicity of carbamate pesticides based on the perspective of binding information with carrier protein. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 2022 Jan 05;264:120188

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PMID: 34358782

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