A new method for predicting the acute toxicity of carbamate pesticides based on the perspective of binding information with carrier protein.
Spectrochim Acta A Mol Biomol Spectrosc
; 264: 120188, 2022 Jan 05.
Article
em En
| MEDLINE
| ID: mdl-34358782
ABSTRACT
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.
Palavras-chave
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Praguicidas
/
Proteínas de Transporte
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Limite:
Humans
Idioma:
En
Revista:
Spectrochim Acta A Mol Biomol Spectrosc
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
China